Andrew Dalke has been working on putting together a dataset for testing substructure screenout performance for a while now. Due to concerns about privacy and/or confidentiality it's really difficult to get "real world" data on the kinds of things that scientists (really mostly chemists) look for in large-scale research systems like the data warehouses one finds in pharma companies. We have the data, but because of the nature of the searches we can't share it. Andrew visited us recently and the topic of substructure screening came up again. (Aside: There were three people in that room who cared deeply about substructure screening and who have invested some real thought and effort in it, how often does that happen? Sometimes I love my job!) During the conversation we came up with a way to fake having access to our actual queries. This post is about that.
One of the common use cases we see for substructure searching in the warehouse is to find all compounds that are in a particular chemical series. We obviously can't disclose the series that people are searching our database for, but we can fake it by collecting a bunch of substructure queries defining medchem-relevant chemical scaffolds and using those. This would have the added advantage of including things that have query features (variable atom and bond lists). Now we just need a source of medchem relevant scaffolds.
I did a post a while ago on the composition of the molecule sets we called "Datasets 2" in the model fusion paper. Since these are pulled from individual publications found in ChEMBL they tend to be made up of a set of molecules from one scaffold and then a few other molecules. One of the things I showed in that post was a method for estimating what the scaffold is in these sets using the RDKit's MCS code. This builds on that.
We need to do a bunch of imports and define some functions we'll use later.
Note: This is a Python3 notebook, so the code below may not work in Python2.
import numpy
from rdkit.Chem.Draw import IPythonConsole
import pandas as pd
from rdkit.Chem import PandasTools
from rdkit.Chem import AllChem as Chem
from rdkit.Chem import rdFMCS as MCS
import pickle
from rdkit import rdBase
print(rdBase.rdkitVersion)
import time
print(time.asctime())
2015.09.1pre Thu May 28 04:42:14 2015
# define a function to convert a query molecule to SVG using the new rendering code.
from IPython.display import SVG
from rdkit.Chem import rdDepictor
from rdkit.Chem.Draw import rdMolDraw2D
def moltosvg(mol,molSize=(450,250),kekulize=True):
mc = Chem.Mol(mol.ToBinary())
if kekulize:
try:
Chem.Kekulize(mc)
except:
mc = Chem.Mol(mol.ToBinary())
if not mc.GetNumConformers():
rdDepictor.Compute2DCoords(mc)
drawer = rdMolDraw2D.MolDraw2DSVG(molSize[0],molSize[1])
# the MolDraw2D code is not very good at the moment at dealing with atom queries,
# this is a workaround until that's fixed.
# The rendering is still not going to be perfect because query bonds are not properly indicated
opts = drawer.drawOptions()
for atom in mc.GetAtoms():
if atom.HasQuery() and atom.DescribeQuery().find('AtomAtomicNum')!=0:
opts.atomLabels[atom.GetIdx()]=atom.GetSmarts()
drawer.DrawMolecule(mc)
drawer.FinishDrawing()
svg = drawer.GetDrawingText()
# It seems that the svg renderer used doesn't quite hit the spec.
# Here are some fixes to make it work in the notebook, although I think
# the underlying issue needs to be resolved at the generation step
return svg.replace('svg:','')
# define a function to find the MCS for a set of molecules and return some summary info about that MCS
import time
# we will use a namedtuple to return the results
from collections import namedtuple
MCSRes=namedtuple('MCSRes',('smarts','numAtoms','numMols','avgNumMolAtoms','mcsTime'))
def MCS_Report(ms,printSmarts=True,
atomCompare=MCS.AtomCompare.CompareAny,
bondCompare=MCS.BondCompare.CompareAny,
completeRingsOnly=True,
**kwargs):
t1=time.time()
mcs = MCS.FindMCS(ms,atomCompare=atomCompare,bondCompare=bondCompare,timeout=30,completeRingsOnly=completeRingsOnly,
**kwargs)
t2=time.time()
nAts = numpy.array([x.GetNumAtoms() for x in ms])
print('Mean nAts %.1f, mcs nAts: %d'%(nAts.mean(),mcs.numAtoms))
if printSmarts:
print(mcs.smartsString)
mcsM = Chem.MolFromSmarts(mcs.smartsString)
mcsM.UpdatePropertyCache(False)
Chem.SetHybridization(mcsM)
svg = moltosvg(mcsM,kekulize=False)
tpl = MCSRes(mcs.smartsString,mcs.numAtoms,len(ms),nAts,t2-t1)
return tpl,svg
import glob
pkls = glob.glob('/home/glandrum/Code/benchmarking_platform/compounds/ChEMBL_II/*.pkl')
print(len(pkls))
37
Get target information from our local ChEMBL copy:
%load_ext sql
%config SqlMagic.feedback = False
import os
tgts={}
for pkl in pkls:
fn = os.path.split(pkl)[-1]
basen = os.path.splitext(fn)[0]
tgtn=int(basen.split('_')[-1])
data = %sql postgresql://localhost/chembl_20 \
select tid,pref_name,organism from target_dictionary where tid=:tgtn ;
tgts[data[0][0]]=(pkl,data[0][1],data[0][2])
for idx in sorted(tgts.keys()):
pkl,tgt,species = tgts[idx]
print(idx,tgt,species)
15 Carbonic anhydrase II Homo sapiens 25 Glucocorticoid receptor Homo sapiens 43 Beta-2 adrenergic receptor Homo sapiens 51 Serotonin 1a (5-HT1a) receptor Homo sapiens 61 Muscarinic acetylcholine receptor M1 Homo sapiens 65 Cytochrome P450 19A1 Homo sapiens 72 Dopamine D2 receptor Homo sapiens 87 Cannabinoid CB1 receptor Homo sapiens 90 Dopamine D4 receptor Homo sapiens 93 Acetylcholinesterase Homo sapiens 100 Norepinephrine transporter Homo sapiens 107 Serotonin 2a (5-HT2a) receptor Homo sapiens 108 Serotonin 2c (5-HT2c) receptor Homo sapiens 114 Adenosine A1 receptor Homo sapiens 121 Serotonin transporter Homo sapiens 126 Cyclooxygenase-2 Homo sapiens 130 Dopamine D3 receptor Homo sapiens 165 HERG Homo sapiens 259 Cannabinoid CB2 receptor Homo sapiens 10188 MAP kinase p38 alpha Homo sapiens 10193 Carbonic anhydrase I Homo sapiens 10260 Vanilloid receptor Homo sapiens 10280 Histamine H3 receptor Homo sapiens 10434 Tyrosine-protein kinase SRC Homo sapiens 10980 Vascular endothelial growth factor receptor 2 Homo sapiens 11140 Dipeptidyl peptidase IV Homo sapiens 11365 Cytochrome P450 2D6 Homo sapiens 11489 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 11534 Cathepsin S Homo sapiens 11575 C-C chemokine receptor type 2 Homo sapiens 11631 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 12209 Carbonic anhydrase XII Homo sapiens 12252 Beta-secretase 1 Homo sapiens 12952 Carbonic anhydrase IX Homo sapiens 13001 Matrix metalloproteinase-2 Homo sapiens 17045 Cytochrome P450 3A4 Homo sapiens 19905 Melanin-concentrating hormone receptor 1 Homo sapiens
The data is organized in a dictionary with one entry per paper.
The MCS_Report()
function defined above prints out the mean number of atoms per molecule in the input along with the size of the MCS. This is intended to help assess whether or not the MCS is actually a scaffold.
sets = pickle.load(open(tgts[11631][0],'rb'))
docid,cmpds = next(iter(sets.items()))
ids,smis= zip(*cmpds)
mols = [Chem.MolFromSmiles(x) for x in smis]
tpl,svg = MCS_Report(mols,threshold=0.8,completeRingsOnly=True)
SVG(svg)
Mean nAts 29.4, mcs nAts: 26 [#8,#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#7,#8]:[#6](-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#6]-[#7]2-[#6]-[#6](-[#6]-2)-[#6](=[#8])-[#8]):[#7,#8]:[#8,#7]:1
Now let's look at all the papers
def processTarget(tid):
pkl,target,species=tgts[tid]
print('-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*')
print('\t',target,species)
sets = pickle.load(open(pkl,'rb'))
print('\t\t %d papers'%(len(sets)))
alldata=[]
for docid,cmpds in sets.items():
data = %sql \
select journal,volume,first_page,year from docs where doc_id=:docid ;
ref=', '.join(str(x) for x in data[0])
print( '----------------')
print(ref)
ids,smis= zip(*cmpds)
mols = [Chem.MolFromSmiles(x) for x in smis]
tpl,svg = MCS_Report(mols,printSmarts=True,threshold=0.8,completeRingsOnly=True)
alldata.append((tid,docid,ref,tpl,mols))
return alldata
alldata=processTarget(11631)
-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 7 papers ---------------- J. Med. Chem., 48, 6169, 2005 Mean nAts 29.4, mcs nAts: 26 [#8,#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#7,#8]:[#6](-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#6]-[#7]2-[#6]-[#6](-[#6]-2)-[#6](=[#8])-[#8]):[#7,#8]:[#8,#7]:1 ---------------- Bioorg. Med. Chem., 15, 663, 2007 Mean nAts 24.9, mcs nAts: 16 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8,#6,#7]-[#6]-[#6](-[#7,#8])-[#6]-[#6,#8]-[#15](=[#8])(-[#8])-[#8] ---------------- Bioorg. Med. Chem. Lett., 22, 144, 2012 Mean nAts 30.6, mcs nAts: 29 [#6]-[#6]1=[#6](-[#6]-[#7]2-[#6]-[#6](-[#6]-2)-[#6](=[#8])-[#8])-[#6]-[#6]-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#8]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 22, 1779, 2012 Mean nAts 31.2, mcs nAts: 28 [#7,#6]-[#6,#7]-[#6,#7]-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#9])-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6](:[#7]:[#6]:2:[#16]:1)-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 14, 3351, 2004 Mean nAts 24.6, mcs nAts: 23 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#6](-[#7])-[#6]-[#6,#8]-[#6,#15,#16](=[#8])-,=[#8] ---------------- Bioorg. Med. Chem. Lett., 16, 3564, 2006 Mean nAts 31.4, mcs nAts: 14 [#6,#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1-[#6]-[#6](-[#6]-,=[#6,#8])-[#6]-[#7]-1 ---------------- Bioorg. Med. Chem. Lett., 21, 1390, 2011 Mean nAts 26.5, mcs nAts: 13 [#6]-[#7,#6]-[#6]-[#6]=,-[#6,#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8,#6]-,=[#6]
Cool, do it for every target. Note that this takes a while; it would have been clever to do this using IPython's clustering, but I ended up just starting it and going off to do something else.
with open('results/papers_mcs_results.pkl','wb+') as outf:
for tid in tgts:
data = processTarget(tid)
pickle.dump(data,outf)
-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Cytochrome P450 19A1 Homo sapiens 6 papers ---------------- J. Med. Chem., 47, 6792, 2004 Mean nAts 20.3, mcs nAts: 12 [#6]1:[#6]:[#6](-[#6]-[#7]2:[#6]:[#6,#7]:[#7,#6]:[#6,#7]:2):[#6]:[#6,#8]:[#6,#8]:1 ---------------- Bioorg. Med. Chem., 16, 8349, 2008 Mean nAts 26.1, mcs nAts: 16 [#6]-[#6]-[#7,#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#6])-[#7]1:[#6]:[#6,#7]:[#7,#6]:[#6,#7]:1 ---------------- ACS Med. Chem. Lett., 2, 243, 2011 Mean nAts 30.2, mcs nAts: 21 [#7]#[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1:[#6]:[#7]:[#7]:[#6]:1 ---------------- J. Med. Chem., 50, 3420, 2007 Mean nAts 22.5, mcs nAts: 14 [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 16, 1474, 2008 Mean nAts 20.6, mcs nAts: 17 [#8]=[#6]1-,:[#6]-,:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-,:[#8]-,:[#6]2:[#6]-,:1:[#6]:[#6]:[#6]:[#6]:2 ---------------- J. Med. Chem., 53, 5347, 2010 Mean nAts 21.8, mcs nAts: 12 [#6]1:[#6]:[#7](-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#7]:1 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Tyrosine-protein kinase SRC Homo sapiens 8 papers ---------------- Bioorg. Med. Chem. Lett., 16, 3993, 2006 Mean nAts 37.9, mcs nAts: 32 [#6]-[#8]-[#6]1:[#6]:[#6](-[#7]-[#6]2:[#6](-[#6]#[#7]):[#6]:[#7]:[#6]3:[#6]:2:[#6]:[#6](:[#6](:[#6]:3)-[#6]#[#6]-[#6]2:[#6,#7]:[#7,#6]:[#6]:[#6]:[#6,#7]:2)-[#8]-[#6]):[#6]:[#6]:[#6]:1-[#17,#8] ---------------- Bioorg. Med. Chem. Lett., 17, 602, 2007 Mean nAts 35.7, mcs nAts: 26 [#6]1:[#6]:[#6](-[#6]2:[#6]:[#6]:[#7,#6]:[#6]:[#7,#6]:2):[#6]:[#6]2:[#6]:1:[#7]:[#6](:[#7]:[#7]:2)-[#7]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8,#6,#7,#16]-[#6,#7]-[#6,#7] ---------------- Bioorg. Med. Chem. Lett., 15, 5446, 2005 Mean nAts 35.1, mcs nAts: 26 [#6]-[#8]-[#6]1:[#6,#7]:[#6,#7]:[#6](:[#6](:[#7,#6]:1)-[#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#6]:1:[#6](:[#6]:[#6](:[#6]:2)-[#8]-[#6]-[#6]-[#7,#6])-[#8]-[#6])-[#17] ---------------- Bioorg. Med. Chem., 16, 5890, 2008 Mean nAts 35.0, mcs nAts: 27 [#8,#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1-[#8]-[#6]-[#6]-[#7,#6]):[#7]:[#6]:[#6](:[#6]:2-[#7]-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#16,#7]:1)-[#6]#[#7] ---------------- Bioorg. Med. Chem. Lett., 15, 1743, 2005 Mean nAts 32.2, mcs nAts: 22 [#7]#[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6](:[#6]:1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#6]:[#6]:[#6](:[#6]:2)-[#6,#8]=,-,#[#6]-[#6] ---------------- Bioorg. Med. Chem. Lett., 15, 4681, 2005 Mean nAts 34.9, mcs nAts: 23 [#6]-[#8]-[#6]1:[#6]:[#6](-[#7]-[#6]2:[#6]3:[#16]:[#6](-[#6]):[#6]:[#6]:3:[#7]:[#6]:[#6]:2-[#6]#[#7]):[#6](:[#6]:[#6]:1-[#17])-[#17] ---------------- Bioorg. Med. Chem. Lett., 16, 5546, 2006 Mean nAts 30.1, mcs nAts: 25 [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#7]:[#7]:[#6](:[#7]:2)-[#7]-[#6]1:[#6]:[#6]:[#6,#7]:[#6]:[#6]:1)-[#6] ---------------- J. Med. Chem., 48, 5909, 2005 Mean nAts 38.2, mcs nAts: 30 [#6]-[#8]-[#6]1:[#6]:[#6](-[#7]-[#6]2:[#6](-[#6]#[#7]):[#6]:[#7]:[#6]3:[#6]:2:[#6]:[#6]2:[#6]:[#6](:[#6](:[#6]:[#6]:2:[#6]:3)-[#8]-[#6])-[#8]-[#6]):[#6]:[#6]:[#6]:1-[#17,#6,#8,#9] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Cannabinoid CB2 receptor Homo sapiens 33 papers ---------------- Bioorg. Med. Chem., 18, 1149, 2010 Mean nAts 37.4, mcs nAts: 28 [#8,#7]=,-[#6](-,=[#7,#8])-[#6]1:[#7]:[#7](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#17]):[#6](:[#6]:1-[#6]-[#7]1:[#6]:[#7]:[#6]:[#7]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#35,#17] ---------------- Bioorg. Med. Chem. Lett., 17, 6299, 2007 Mean nAts 26.5, mcs nAts: 21 [#6]-[#6]1:[#6](-[#6](-,=[#6,#8])-,=[#6,#7,#8]):[#16]:[#6](:[#7]:1-[#6]-[#6])=[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6,#7,#8,#17,#35] ---------------- J. Med. Chem., 52, 5785, 2009 Mean nAts 26.8, mcs nAts: 20 [#6]-[#6,#7]1:[#6]:[#7,#6]:[#6]2:[#6]:1:[#6](-[#6](=[#8])-[#7]):[#6]:[#7]:[#6]:2-[#7]-[#6]1:,-[#6]:,-[#6]:,-[#6,#8]:,-[#6]:,-[#6]:,-1 ---------------- J. Med. Chem., 54, 8278, 2011 Mean nAts 30.8, mcs nAts: 18 [#6,#8]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8,#6]-[#6]-[#6,#8]-[#8,#6] ---------------- Bioorg. Med. Chem., 16, 6489, 2008 Mean nAts 28.0, mcs nAts: 27 [#6]-[#6]1=[#6]-[#6]-[#6]2-[#6](-[#6]-1)-[#6]1:[#6](-[#8]):[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6]-2(-[#6])-[#6])-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 50, 2597, 2007 Mean nAts 28.4, mcs nAts: 27 [#8]=[#6](-[#7]-[#6]-[#6]1:,-[#6]:,-[#6]:,-[#6,#7,#8]:,-[#6]:,-[#6]:,-1)-[#6]1:[#6]:[#7]:[#6](:[#7]:[#6]:1-[#6](-[#9])(-[#9])-[#9])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 19, 1604, 2009 Mean nAts 27.5, mcs nAts: 20 [#7,#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#7,#6]:1)-[#6]-[#7]1-[#6]-[#6]-[#8,#6]-[#6](-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 19, 5004, 2009 Mean nAts 26.6, mcs nAts: 12 [#6,#8]-,=[#6,#7]-[#7,#6]-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6,#16]-,=[#7,#6,#8,#9])-[#6] ---------------- Bioorg. Med. Chem. Lett., 19, 2591, 2009 Mean nAts 31.8, mcs nAts: 27 [#6]-[#6](-[#6])-[#6]1:[#7]:[#6]:[#6]2:[#6](:[#7]:1):[#7]:[#6](:[#6](:[#6]:2)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#6,#7,#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17,#6] ---------------- Bioorg. Med. Chem. Lett., 15, 4417, 2005 Mean nAts 33.9, mcs nAts: 30 [#6]-[#6](-[#7]-[#16](-[#6])(=[#8])=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6,#16]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#16,#6](=,-[#8,#6])(=,-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#17,#6,#8] ---------------- Bioorg. Med. Chem. Lett., 17, 3925, 2007 Mean nAts 24.9, mcs nAts: 22 [#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]=[#6]1-[#16]-[#6]-[#6]2(-[#6]-[#7]-1-[#6](=[#16])-[#16]-[#6])-[#6]-[#6]-[#6]-[#6]-[#6]-2 ---------------- Eur. J. Med. Chem., 45, 1133, 2010 Mean nAts 30.0, mcs nAts: 22 [#7,#8,#16]-,=[#6](=,-[#8,#6,#7])-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 17, 2842, 2009 Mean nAts 24.0, mcs nAts: 18 [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:[#6]:1=[#8] ---------------- Bioorg. Med. Chem. Lett., 20, 4992, 2010 Mean nAts 28.3, mcs nAts: 19 [#6]-[#6]-[#6]-[#6]-[#6,#7]1=,-[#7]-,=[#7,#6](-[#6](=[#8])-[#7]-[#6])-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 18, 4267, 2008 Mean nAts 28.9, mcs nAts: 13 [#6]-[#6]1:[#7,#8]:[#8,#7]:[#6](:[#7]:1)-[#6]1-,:[#6]-,:[#6]-,:[#7,#6](-,:[#6]-,:[#6]-,:1)-[#6,#9] ---------------- J. Med. Chem., 53, 4028, 2010 Mean nAts 36.0, mcs nAts: 31 [#6,#8]-,=[#6](=,-[#8,#6])-,=[#7]-[#6]1-[#6]-[#6](-[#6])(-[#6])-[#8]-[#6]2:[#6]-1:[#6]:[#6](:[#6](:[#7]:2)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#17,#6])-[#17])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17] ---------------- Bioorg. Med. Chem., 16, 7510, 2008 Mean nAts 30.5, mcs nAts: 24 [#6](-[#7,#6]-[#6,#7]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 48, 7343, 2005 Mean nAts 29.2, mcs nAts: 16 [#6,#8]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7,#6]-[#6] ---------------- Bioorg. Med. Chem. Lett., 16, 5432, 2006 Mean nAts 29.8, mcs nAts: 28 [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6]:[#6]3:[#6]:2:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6,#7]:[#6]:1 ---------------- Bioorg. Med. Chem., 19, 5698, 2011 Mean nAts 28.6, mcs nAts: 23 [#6]-[#6]-[#6]-[#6]-[#8]-[#6]1:[#6](-[#8]-[#6]):[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6](:[#6](:[#6]:2)-[#6](=[#8])-[#7]-[#6]-[#6])=[#8] ---------------- J. Med. Chem., 54, 5444, 2011 Mean nAts 31.4, mcs nAts: 24 [#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6]:[#6](:[#6]:2=,-[#8])-[#6](=[#8])-[#7]-[#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-2)-[#6]-3 ---------------- J. Med. Chem., 51, 5397, 2008 Mean nAts 34.0, mcs nAts: 26 [#6]-[#6]#,-,=[#6]-[#6]1:[#6]:[#6]:[#6](:[#16]:1)-[#6]1:[#6](-[#6]):[#6](-[#6](=[#8])-[#7]-[#6,#7]):[#7]:[#7]:1-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#17])-[#17] ---------------- Bioorg. Med. Chem. Lett., 20, 608, 2010 Mean nAts 36.5, mcs nAts: 20 [#8,#6,#7]=,-[#16](=[#8])(-,=[#7,#6,#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#16](=[#8])(=[#8])-[#6,#7]1:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-1)-[#17,#6,#8] ---------------- Bioorg. Med. Chem. Lett., 21, 182, 2011 Mean nAts 28.5, mcs nAts: 25 [#35,#6,#8,#17]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]1:[#6]:[#7]:[#6](:[#7]:1)-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]-[#7]1-[#6]-[#6]-[#8,#6,#16]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 19, 5195, 2009 Mean nAts 34.6, mcs nAts: 27 [#6]-[#6](-[#7]-[#6](=[#8])-[#6](-[#6])(-[#6])-[#7,#8]-[#6])-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]#[#7] ---------------- Bioorg. Med. Chem. Lett., 18, 2574, 2008 Mean nAts 28.9, mcs nAts: 22 [#6,#8]-,=[#16](=[#8])(=,-[#8,#6])-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#7]:[#6](:[#7]:2-[#6]-[#6]1-[#6]-[#6]-[#6,#8]-[#6]-[#6]-1)-[#6]-[#6] ---------------- Bioorg. Med. Chem., 17, 5549, 2009 Mean nAts 31.3, mcs nAts: 22 [#6]-[#6]1:[#6](-[#6](=[#8])-[#7]-[#6]):[#7]:[#7](:[#6]:1-[#7]1:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9,#17] ---------------- Bioorg. Med. Chem. Lett., 18, 3695, 2008 Mean nAts 31.8, mcs nAts: 25 [#6]-[#6,#7]-[#7,#6]-[#6,#7](=,-[#8,#6])-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#7]:[#6](:[#7]:2-[#6]-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6,#7]:[#6,#7]:1)-[#8]-[#6] ---------------- Bioorg. Med. Chem. Lett., 21, 2011, 2011 Mean nAts 28.5, mcs nAts: 14 [#6]-[#7,#6]-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=,-[#8,#6])-,=[#6,#7,#8] ---------------- Bioorg. Med. Chem. Lett., 18, 1725, 2008 Mean nAts 27.4, mcs nAts: 17 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#16,#6](=[#8])-[#7]1-[#6]-[#6]-[#6,#7,#8,#16]-[#6]-[#6]-1)-[#6,#16](=,-[#8,#7])-,=[#7,#8] ---------------- J. Med. Chem., 53, 6996, 2010 Mean nAts 28.5, mcs nAts: 25 [#6]-[#6]1(-[#6])-[#8]-[#6]2:[#6]:[#6](-[#6]-[#6]-,=[#6]-[#6]-[#6]-[#6]-[#35,#6]):[#6]:[#6](:[#6]:2-[#6]2-[#6]-1-[#6]-[#6]-[#6](-[#6]-2)=,-[#8])-[#8] ---------------- Bioorg. Med. Chem. Lett., 19, 5931, 2009 Mean nAts 22.8, mcs nAts: 20 [#6]-[#6]-[#6]-[#6](=[#8])-[#7]-[#6]1:[#6,#7]:[#6]:[#6](:[#6](:[#7,#6]:1)-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6,#7] ---------------- Bioorg. Med. Chem., 18, 6377, 2010 Mean nAts 37.1, mcs nAts: 32 [#6]-[#6]-[#6]1:[#7]:[#7]:[#6](:[#16]:1)-[#6]1:[#7]:[#7](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#17,#6]):[#6](:[#6]:1-[#6]-[#7]1:[#6]:[#7]:[#6]:[#7]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#35,#17] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Dipeptidyl peptidase IV Homo sapiens 23 papers ---------------- Bioorg. Med. Chem. Lett., 18, 5435, 2008 Mean nAts 32.2, mcs nAts: 22 [#7]-[#6](-[#6]-[#6](=[#8])-[#7]-[#6]1(-[#6])-[#6]-[#6]-[#16,#7](-[#6]-[#6]-1)=,-[#8,#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9] ---------------- Bioorg. Med. Chem., 19, 172, 2011 Mean nAts 31.2, mcs nAts: 24 [#7,#8]-,=[#6](=,-[#8,#7])-[#6]-[#6]1:[#6](-[#6]):[#7]:[#6](:[#6](:[#6]:1-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6])-[#6]-[#7])-[#6]-[#6](-[#6])-[#6] ---------------- Bioorg. Med. Chem. Lett., 15, 4770, 2005 Mean nAts 16.3, mcs nAts: 11 [#7]-[#6](-[#6](=[#8])-[#7])-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 19, 6340, 2009 Mean nAts 29.6, mcs nAts: 23 [#7]-[#6](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1-[#6]1:[#6,#7,#8]:[#6,#7,#8]:[#7,#6](:[#7,#6,#8]:1)-[#6,#7])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9] ---------------- Bioorg. Med. Chem. Lett., 17, 2005, 2007 Mean nAts 25.5, mcs nAts: 15 [#6]-[#7]1-[#6]-[#6](-[#7])-[#6](-[#6]-1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#17,#9])-[#17,#9] ---------------- Bioorg. Med. Chem. Lett., 17, 49, 2007 Mean nAts 25.8, mcs nAts: 15 [#7,#8]-,=[#6](=,-[#8,#7])-[#6]-[#6](-[#7])-[#6]-[#6]1:[#6]:[#6](-[#9]):[#6]:[#6]:[#6]:1-[#9] ---------------- Bioorg. Med. Chem. Lett., 19, 1991, 2009 Mean nAts 26.7, mcs nAts: 19 [#8]=[#6](-[#6]1-[#6]-[#6](-[#7]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6])-[#6]-[#7]-1)-[#7]1-[#6]-[#6]-[#6]-[#6]-1 ---------------- Eur. J. Med. Chem., 45, 4953, 2010 Mean nAts 30.6, mcs nAts: 26 [#6]-[#7]1-[#6]-[#6]2-[#6]-[#7](-[#6](=[#8])-[#6]-[#6](-[#7])-[#6]-[#6]3:[#6]:[#6](-[#9]):[#6](:[#6]:[#6]:3-[#9])-[#9])-[#6]-[#6]-[#7]-2-[#6]-1=[#8] ---------------- Bioorg. Med. Chem. Lett., 20, 4395, 2010 Mean nAts 26.1, mcs nAts: 21 [#6,#7]-[#6]1:[#7,#6]:[#6]2:[#7]:[#6](-[#6]):[#6](:[#6](:[#7]:2:[#7,#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#6]-[#7] ---------------- Bioorg. Med. Chem. Lett., 16, 6226, 2006 Mean nAts 28.3, mcs nAts: 19 [#7]-[#6]1-[#6]-[#6]-[#6]-[#7](-[#6]-1)-[#6]1:[#7]:[#6]:[#6]:[#7]:1-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 20, 6273, 2010 Mean nAts 27.8, mcs nAts: 26 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6]:[#7]2:[#6](:[#7]:1):[#7]:[#6](:[#6](:[#6]:2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7])-[#6] ---------------- J. Med. Chem., 50, 6450, 2007 Mean nAts 30.5, mcs nAts: 23 [#6]-[#6]#,=[#6]-[#6]-[#7]1:[#6](-[#7]2-[#6]-[#6]-[#7,#6]-[#6]-[#6]-2):[#7]:[#6]2:[#6]:1:[#6](=[#8]):[#7](-[#6]):[#6](:[#7]:2-[#6])=[#8] ---------------- Bioorg. Med. Chem. Lett., 20, 1109, 2010 Mean nAts 26.2, mcs nAts: 20 [#6]-[#8]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]1-[#6]-[#6](-[#7])-[#6](-[#6]-[#7]-1-[#6]-[#6]-2)-[#7] ---------------- Bioorg. Med. Chem. Lett., 15, 2253, 2005 Mean nAts 29.2, mcs nAts: 24 [#6]-[#6,#7]1:[#7,#6,#8,#16]:[#6,#7]:[#6](:[#16,#6,#7,#8]:1)-[#6]-[#7](-[#6](=[#8])-[#6]-[#6](-[#7])-[#6]-[#6]1:[#6]:[#6](-[#9]):[#6]:[#6]:[#6]:1-[#9])-[#6]-[#6] ---------------- Bioorg. Med. Chem., 19, 4953, 2011 Mean nAts 25.7, mcs nAts: 23 [#6]-[#6]-[#6]-[#7]1:[#6](-[#6]-[#7]):[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]2:[#6](:[#6]:1=[#8]):[#6]:[#6]:[#6](:[#6]:2)-[#17,#6,#8] ---------------- Bioorg. Med. Chem. Lett., 18, 2362, 2008 Mean nAts 20.5, mcs nAts: 19 [#6]-[#7]1:[#7,#6]:[#7]:[#6]2:[#6]:1:[#6](:[#6](:[#6]:[#6]:2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17,#6,#8,#9])-[#6]-[#7] ---------------- Bioorg. Med. Chem. Lett., 14, 5151, 2004 Mean nAts 34.1, mcs nAts: 27 [#7]-[#6](-[#6]-[#6](=[#8])-[#7]1-[#6]-[#6,#16]-[#6]-[#6]-1-[#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 17, 5806, 2007 Mean nAts 29.8, mcs nAts: 24 [#6]-[#6](-[#6]1:,-[#6]:,-[#6]:,-[#6](:,-[#6]:,-[#6]:,-1)-[#6]1:,-[#6]:,-[#6]:,-[#6,#7]:[#6,#7]:,-[#6,#7]:,-1)-[#6](-[#7])-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6](-[#6]-1)-[#9,#6] ---------------- Bioorg. Med. Chem. Lett., 18, 2409, 2008 Mean nAts 27.7, mcs nAts: 25 [#6](-[#6]1:[#7]:[#6](-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#16,#6](-,=[#6,#8,#9])(=,-[#8,#9])=,-[#8,#6,#9]):[#7]:[#8]:1)-[#6](-[#7,#6])-[#6](=,-[#8,#9])-,=[#7,#6]1-[#6]-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 18, 3158, 2008 Mean nAts 32.9, mcs nAts: 16 [#6]-[#6]#[#6]-[#6]-[#7]1:[#6]:[#6,#7]:[#7]:[#6]:1-[#7]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#7] ---------------- Bioorg. Med. Chem. Lett., 20, 7246, 2010 Mean nAts 30.4, mcs nAts: 27 [#6]-[#7]1:[#6]:[#7]:[#6]2:[#6](:[#6]:1=[#8]):[#7](:[#6](:[#6]:2)-[#7]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)(-[#6])-[#7])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17,#6] ---------------- Bioorg. Med. Chem. Lett., 21, 1366, 2011 Mean nAts 35.0, mcs nAts: 25 [#7]-[#6](-[#6]-[#6](=[#8])-[#7]1-[#6]-[#6]-[#16]-[#6]-1-[#6](=[#8])-[#7]-[#6]-[#6])-[#6]-[#6]1:[#6]:[#6](-[#9]):[#6](:[#6]:[#6]:1-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 21, 3809, 2011 Mean nAts 29.4, mcs nAts: 22 [#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1=[#8])-[#6](=[#8])-[#6]-[#6](-[#7])-[#6]-[#6]1:[#6]:[#6](-[#9]):[#6](:[#6]:[#6]:1-[#9])-[#9] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Melanin-concentrating hormone receptor 1 Homo sapiens 33 papers ---------------- Bioorg. Med. Chem., 15, 2092, 2007 Mean nAts 31.8, mcs nAts: 15 [#6,#8]-,=[#7,#6]-[#6,#7]-[#6,#7]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#6]:,-[#6]:,-1)-[#6]1:,-[#6]:,-[#6]:,-[#6]:[#6]:,-[#6]:,-1 ---------------- Bioorg. Med. Chem. Lett., 16, 4237, 2006 Mean nAts 33.2, mcs nAts: 26 [#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#7](-[#6]-1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#7]:1)-[#6]1:[#6]:[#8,#7]:[#6]2:[#6](:[#6]:1=[#8]):[#6]:[#6]:[#6](:[#6]:2)-[#6,#8] ---------------- Bioorg. Med. Chem. Lett., 16, 5270, 2006 Mean nAts 32.3, mcs nAts: 26 [#7,#6]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#7]:1):[#6]:[#6]:[#6](:[#6]:2)-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#9])(-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 17, 832, 2007 Mean nAts 35.7, mcs nAts: 26 [#7]=[#6](-[#7])-[#7]-[#6]-[#6]-[#6]-[#6](-[#7]-[#6](=,-[#8,#6])-,=[#6,#8])-[#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#9])(-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 16, 4262, 2006 Mean nAts 38.6, mcs nAts: 34 [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#7](-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#17,#6])-[#9])-[#6]1-[#6]-[#6]-[#6]2(-[#6]-1-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6,#7]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 19, 5339, 2009 Mean nAts 34.3, mcs nAts: 31 [#9,#6,#8]-,=[#6,#7]1:[#6]:[#6]2:[#6](:[#6]:[#7,#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6,#7]:[#6]:1)-[#8,#6,#7]-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#9])-[#9])-[#8]-[#6]-2 ---------------- J. Med. Chem., 49, 2294, 2006 Mean nAts 36.9, mcs nAts: 27 [#6]1:[#6]:[#6,#7]:[#6]:[#6](:[#6]:1)-[#6]12-[#6]-[#6]-1-[#6](-[#7](-[#6]-[#6]-[#7,#6])-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#17,#6])-[#9])-[#6]-[#6]-2 ---------------- Bioorg. Med. Chem. Lett., 15, 5293, 2005 Mean nAts 29.9, mcs nAts: 24 [#17,#6,#7,#8]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6](:[#7]:[#7]:2)-[#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 15, 3439, 2005 Mean nAts 32.7, mcs nAts: 30 [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6](:[#16]:1)-[#6](=[#8])-[#7](-[#6])-[#6]1-[#6]-[#6]-[#7](-[#6]-1)-[#6](=[#8])-[#7](-[#6])-[#6]1-[#6]-[#6]-[#7](-[#6]-1)-[#6] ---------------- J. Med. Chem., 53, 5576, 2010 Mean nAts 40.4, mcs nAts: 33 [#6]-[#8]-[#6]-[#6]1-[#8]-[#6](-[#8]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6](-[#6](-[#6]-1-[#8])-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]-[#6,#7]-,=[#6,#7]-,=[#7,#6] ---------------- J. Med. Chem., 49, 6569, 2006 Mean nAts 31.5, mcs nAts: 27 [#8]=[#6](-[#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6](=[#8]):[#6]2:[#6](:[#8]:1):[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 16, 5066, 2006 Mean nAts 36.7, mcs nAts: 29 [#6,#9]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#7]-[#6](=[#8])-[#7,#6]-,=[#6])-[#6](=[#8])-[#7]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 19, 4274, 2009 Mean nAts 36.4, mcs nAts: 26 [#8,#7]=,-[#6](-[#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#7](:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#9])(-[#9])-[#9])-,=[#7,#6,#8] ---------------- Bioorg. Med. Chem., 18, 7365, 2010 Mean nAts 40.1, mcs nAts: 35 [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6,#7]-[#6]-[#7](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7,#6]-[#6](-[#6])-[#6] ---------------- Bioorg. Med. Chem. Lett., 14, 5075, 2004 Mean nAts 33.8, mcs nAts: 17 [#6,#7]-[#7,#6]-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#7,#6] ---------------- Bioorg. Med. Chem. Lett., 16, 3674, 2006 Mean nAts 39.6, mcs nAts: 27 [#6,#7]1:[#6]:[#6,#7]:[#6]:[#6](:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]1:[#7]:[#6]2:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6](:[#6]:[#6]:2:[#7]:1)-[#9] ---------------- Bioorg. Med. Chem., 15, 3896, 2007 Mean nAts 40.1, mcs nAts: 35 [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6,#7]-[#6]-[#7](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7,#6]-[#6](-[#6])-[#6] ---------------- Bioorg. Med. Chem. Lett., 16, 3668, 2006 Mean nAts 38.7, mcs nAts: 31 [#6,#16]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6,#7,#8]-[#6,#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#9,#6,#17])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 19, 4589, 2009 Mean nAts 30.7, mcs nAts: 26 [#6]-[#6]1:[#6]:[#7]2:[#6]:[#6](-[#7]-[#6](=[#8])-[#6]3:[#6,#7]:[#6,#7]:[#6](:[#6,#7]:[#6,#7]:3)-[#6]3:[#6]:[#6,#7]:[#6](:[#6,#7]:[#6,#7]:3)-[#6,#8,#9,#16,#17]):[#6]:[#6]:[#6]:2:[#7]:1 ---------------- Bioorg. Med. Chem. Lett., 16, 5207, 2006 Mean nAts 34.7, mcs nAts: 14 [#7]-[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6](:[#6]:1):[#6]:[#6]:[#6]:[#6]:2-[#6]-[#7] ---------------- Bioorg. Med. Chem., 19, 5539, 2011 Mean nAts 31.8, mcs nAts: 28 [#7]-[#6]-[#6]1=,-[#6]-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2-[#6]-[#6]-1)-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#6,#7,#8,#9] ---------------- Bioorg. Med. Chem., 19, 883, 2011 Mean nAts 30.4, mcs nAts: 24 [#6]-[#6]-[#8,#7]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#6]:[#6]:[#6](:[#6]:[#6]:1=[#8])-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 22, 427, 2012 Mean nAts 37.7, mcs nAts: 36 [#6]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#7]1:[#7]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]2:[#6](:[#6]:1=[#8]):,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-2 ---------------- J. Med. Chem., 49, 7095, 2006 Mean nAts 35.2, mcs nAts: 29 [#8]=[#6]1:[#6]2:[#16]:[#6](-[#6]3:[#6]:[#6]:[#6](:[#6]:[#6]:3)-[#17,#6,#8,#9,#35]):[#6]:[#6]:2:[#7]:[#6]:[#7]:1-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):,-[#6,#7,#8]:,-[#6]:,-[#6](:,-[#7,#8]:,-2)-[#6]-[#8,#7] ---------------- Bioorg. Med. Chem. Lett., 15, 4174, 2005 Mean nAts 32.2, mcs nAts: 26 [#8,#6,#17]-[#6]1:[#6]:[#6,#7]:[#6](:[#6](:[#6]:1)-[#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#16,#6]=,-[#8,#6] ---------------- Bioorg. Med. Chem. Lett., 16, 4450, 2006 Mean nAts 40.5, mcs nAts: 32 [#6]-[#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6](-[#6]-1)-[#7](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6,#7]:[#6]:1)-[#6,#7,#8,#16]-,#[#9,#6,#7,#8] ---------------- Bioorg. Med. Chem. Lett., 16, 5445, 2006 Mean nAts 28.9, mcs nAts: 11 [#8,#7,#9]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](=[#8])-[#7]-[#6] ---------------- Bioorg. Med. Chem. Lett., 19, 5186, 2009 Mean nAts 30.9, mcs nAts: 26 [#7]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#7,#6]:[#6,#7]:1)-[#6]-[#6,#8]-[#7]1:[#6]:[#6]:[#6](:[#6]:[#6]:1=[#8])-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9] ---------------- Bioorg. Med. Chem. Lett., 17, 2365, 2007 Mean nAts 37.6, mcs nAts: 33 [#8,#7]-[#7,#6]=,-[#6]-[#6,#7]-[#8,#6,#7]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6](=[#8]):[#6]2:[#6](:[#8]:1):[#6]:[#6](:[#6]:[#6]:2)-[#9] ---------------- Bioorg. Med. Chem. Lett., 16, 1070, 2006 Mean nAts 33.9, mcs nAts: 17 [#6]-[#6]1:[#6]:[#6](-[#7]):[#7]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#7]-[#6](=[#8])-[#6,#7]=,-[#6,#7,#8] ---------------- Bioorg. Med. Chem. Lett., 15, 3701, 2005 Mean nAts 30.2, mcs nAts: 18 [#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#7](-[#6]-1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=,-[#8,#6,#7])-,=[#7,#6,#8] ---------------- Bioorg. Med. Chem. Lett., 15, 3696, 2005 Mean nAts 35.2, mcs nAts: 30 [#8]=[#6](-[#7]-[#6]-[#6]1(-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#6]2:,=[#6]:,-[#6]:,=[#6]:,-[#7,#6]:,-[#6]:,-2)-[#6]-[#6]-[#7]-[#6]-[#6]-1)-[#7,#6]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#17,#6,#9] ---------------- Bioorg. Med. Chem., 19, 6261, 2011 Mean nAts 31.8, mcs nAts: 27 [#6,#8](-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6,#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#6]-[#6,#7]-[#7,#6]-[#6]-[#6]-2 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Dopamine D2 receptor Homo sapiens 21 papers ---------------- Bioorg. Med. Chem., 16, 7291, 2008 Mean nAts 26.1, mcs nAts: 10 [#6](-[#6]-[#6,#8])-[#6,#7]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#6]:,-[#6]:,-1)-[#9,#6] ---------------- Bioorg. Med. Chem. Lett., 21, 2621, 2011 Mean nAts 31.3, mcs nAts: 28 [#8]=[#6]1-,:[#6]-,:[#6]-,:[#6]2:[#6](-,:[#7]-,:1):[#7,#6]:[#6](:[#6,#7]:[#6]:2)-[#8,#6]-[#6]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 20, 2983, 2010 Mean nAts 32.4, mcs nAts: 13 [#6]-[#8,#6]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#7]-[#6](=[#8])-[#6]-[#6]-2 ---------------- Bioorg. Med. Chem., 19, 3502, 2011 Mean nAts 31.0, mcs nAts: 17 [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7,#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#8,#6]-[#6,#8] ---------------- Bioorg. Med. Chem., 17, 4448, 2009 Mean nAts 27.1, mcs nAts: 23 [#6]1:[#7]:[#6]2:[#6,#7]:[#6,#7](-[#6,#7]):[#7,#6]:[#6,#7]:[#7,#6]:2:[#6]:1-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7,#6]:1 ---------------- J. Med. Chem., 50, 4135, 2007 Mean nAts 34.1, mcs nAts: 26 [#8,#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]=,-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 49, 3938, 2006 Mean nAts 26.3, mcs nAts: 23 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](:[#6,#7]:[#7,#6]1:[#7,#6]:[#6](-[#17,#6,#7,#35,#53]):[#6]:[#6]:[#6]:1):[#7,#6] ---------------- Bioorg. Med. Chem. Lett., 16, 1934, 2006 Mean nAts 34.0, mcs nAts: 25 [#7,#6]-[#6]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6,#7]:[#6](-[#6](-[#9,#6])(-[#9,#6])-[#9,#6]):[#7]:[#6](:[#7,#6]:1)-[#6](-[#6,#9])(-[#6,#9])-[#6,#9] ---------------- Bioorg. Med. Chem. Lett., 17, 3930, 2007 Mean nAts 36.4, mcs nAts: 31 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#9,#8,#17] ---------------- J. Med. Chem., 51, 101, 2008 Mean nAts 28.4, mcs nAts: 18 [#6]-[#6,#7]-[#6,#7]-[#7,#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 18, 5291, 2010 Mean nAts 26.1, mcs nAts: 17 [#8,#6,#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6]:[#6,#7,#8,#16]:[#6](:[#16,#6,#8]:1):[#6,#7]:[#6]:[#6]:[#6] ---------------- Bioorg. Med. Chem. Lett., 12, 619, 2002 Mean nAts 32.7, mcs nAts: 18 [#6,#7]-,#[#6]-[#6]-[#7](-[#6]-[#6]-[#7,#6])-[#6]1-[#6]-[#6]-[#6]2:[#6](-[#6]-1):[#6]:[#6](:[#6]:[#6]:2)-[#8] ---------------- Bioorg. Med. Chem. Lett., 16, 4543, 2006 Mean nAts 34.1, mcs nAts: 27 [#6,#8]-,=[#6](=,-[#8,#6])-[#7]-[#7]1-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2)-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#17] ---------------- J. Med. Chem., 49, 5093, 2006 Mean nAts 25.4, mcs nAts: 24 [#6]-[#8]-[#7]=[#6](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7,#6](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1)-[#6]1:[#6]:[#6]:[#6]:[#6,#7]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 17, 3292, 2007 Mean nAts 34.7, mcs nAts: 32 [#6]-[#6](-[#6])-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6,#7]:[#6]:[#7,#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 16, 490, 2006 Mean nAts 34.0, mcs nAts: 32 [#6,#9]-[#6](-[#6,#9])(-[#6,#9])-[#6]1:[#7,#6]:[#6](-[#7]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]-[#6]-[#6]-[#6]-[#7]2:[#6]:[#6]:[#6](:[#7]:[#6]:2=[#8])=,-[#8,#6,#7]):[#6,#7]:[#6](:[#7]:1)-[#6](-[#9,#6])(-[#9,#6])-[#9,#6] ---------------- J. Med. Chem., 51, 6095, 2008 Mean nAts 27.0, mcs nAts: 25 [#8]-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-[#6]1:[#6,#7]:[#8,#7,#16]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 14, 4847, 2004 Mean nAts 27.3, mcs nAts: 21 [#8]=[#6](-[#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 15, 7258, 2007 Mean nAts 34.8, mcs nAts: 11 [#6](-[#6,#7]=,-[#6]-[#6,#7]1:,-[#6]:,-[#6]:,-[#6,#7]:,-[#6]:,-[#6]:,-1)-[#7,#6]-[#6,#7] ---------------- Bioorg. Med. Chem. Lett., 16, 658, 2006 Mean nAts 36.1, mcs nAts: 25 [#6,#9]-[#6](-[#6,#9])(-[#6,#9])-[#6]1:[#7,#6]:[#6](-[#7]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]-[#6]-,=[#6]-[#6]-[#7]):[#6,#7]:[#6](:[#7]:1)-[#6](-[#9,#6])(-[#9,#6])-[#9,#6] ---------------- Bioorg. Med. Chem., 20, 1291, 2012 Mean nAts 23.9, mcs nAts: 23 [#9]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8,#6,#16]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7,#6](-[#6]-[#6]-1)-[#6]1:[#7,#6]:[#6]:[#6]:[#6]:[#7,#6]:1 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Matrix metalloproteinase-2 Homo sapiens 10 papers ---------------- Bioorg. Med. Chem. Lett., 15, 4961, 2005 Mean nAts 38.7, mcs nAts: 35 [#6,#8]-,=[#6](-[#6,#8])-[#6](-[#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#6,#8]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8,#6]:1)-[#6](=,-[#8,#6])-[#8,#6] ---------------- Bioorg. Med. Chem. Lett., 21, 2820, 2011 Mean nAts 37.8, mcs nAts: 28 [#6,#7]1:[#7,#6]:[#7,#6]:[#7,#6,#8]:[#7,#6]:1-[#6]-[#6]-[#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#6]1(-[#6](=[#8])-[#7]-[#8])-[#6]-[#6]-[#8,#7]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 16, 3096, 2006 Mean nAts 34.1, mcs nAts: 25 [#8]=[#6](-[#8,#7])-[#6](-[#6]-[#6]-[#7]1-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8])-[#16]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6,#7,#8] ---------------- Bioorg. Med. Chem. Lett., 19, 3445, 2009 Mean nAts 36.1, mcs nAts: 34 [#6]-[#6]1:[#6]:[#6](-[#6]-[#8]-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#16](=[#8])(=[#8])-[#6]2(-[#6](=[#8])-[#7]-[#8])-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6,#16]=,-[#8,#6,#7]):[#6]2:[#6](:[#7]:1):[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 8, 2087, 1998 Mean nAts 33.5, mcs nAts: 6 [#6]1:[#6]:[#6]:[#6]:[#6]:[#6,#7]:1 ---------------- Bioorg. Med. Chem. Lett., 11, 1009, 2001 Mean nAts 27.8, mcs nAts: 12 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=,-[#8,#7])(=[#8])-,=[#7,#8] ---------------- Bioorg. Med. Chem. Lett., 21, 1376, 2011 Mean nAts 37.3, mcs nAts: 35 [#6,#7]1:[#6]:[#6]:[#6](:[#6](:[#6,#7]:1)-[#6]-[#6]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#16](=[#8])(=[#8])-[#6]-[#6](-[#6])(-[#6]-[#6](-[#6])-[#6]1:[#7]:[#6]:[#6](:[#6]:[#7]:1)-[#9])-[#7](-[#8])-[#6]=[#8])-[#6,#17,#35] ---------------- Bioorg. Med. Chem., 15, 6170, 2007 Mean nAts 30.8, mcs nAts: 27 [#6]-[#6]#[#6]-[#6]-[#7,#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#8])-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6,#16]=,-[#8,#6] ---------------- J. Med. Chem., 45, 4954, 2002 Mean nAts 26.4, mcs nAts: 22 [#6]-[#6]-[#6,#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1(-[#6])-[#6]-[#6]-[#7](-[#6]-1=[#8])-[#6](-[#6])-[#6](=[#8])-[#7]-[#8] ---------------- Bioorg. Med. Chem., 15, 791, 2007 Mean nAts 25.6, mcs nAts: 23 [#6]-[#6](-[#6])-[#6](-[#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6,#15](=[#8])-[#8] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* MAP kinase p38 alpha Homo sapiens 18 papers ---------------- J. Med. Chem., 53, 2973, 2010 Mean nAts 31.9, mcs nAts: 29 [#6,#17]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6]2:[#6]:[#7]:[#7](:[#6]:2:[#7](:[#6]:1=[#8])-[#6])-[#6]1:[#6,#7]:[#6]:[#6]:[#6]:[#6]:1-[#6,#9,#17])-[#6](=[#8])-[#7]-[#6] ---------------- Bioorg. Med. Chem. Lett., 16, 64, 2006 Mean nAts 37.4, mcs nAts: 32 [#7]1-[#6]-[#6]-,=[#6](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]2:[#6](:[#6](:[#7,#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17,#9]):[#6]:[#6]:[#6](:[#7]:2-[#6]1:[#6](-[#17,#9]):[#6]:[#6]:[#6]:[#6]:1-[#17,#9])=[#8] ---------------- Bioorg. Med. Chem. Lett., 15, 5095, 2005 Mean nAts 27.6, mcs nAts: 23 [#17,#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#7]:[#7]:[#6]:2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 19, 6872, 2009 Mean nAts 31.2, mcs nAts: 27 [#6]-[#7]1:[#6](=[#8]):[#6](-[#6]2:[#6](-[#17]):[#6]:[#6]:[#6]:[#6]:2-[#17]):[#6]:[#6]2:[#6]:1:[#7]:[#6](:[#7]:[#6]:2)-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 18, 292, 2010 Mean nAts 39.6, mcs nAts: 38 [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#7]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6](:[#7](:[#6]:[#7]:2)-[#6])=[#8])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#6](-[#6](-[#9,#6])(-[#9,#6])-[#9,#6]):[#7]:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Eur. J. Med. Chem., 48, 1, 2012 Mean nAts 34.8, mcs nAts: 21 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#7]:[#6](-[#6]):[#6]:[#6]:1-[#7]-[#6](=[#8])-[#7]-[#6]1:[#7]:[#6]:[#6]:[#16]:1 ---------------- Bioorg. Med. Chem. Lett., 18, 2652, 2008 Mean nAts 29.7, mcs nAts: 27 [#6,#8]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#6]:1:[#6]:[#7]:[#7]:2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7,#6]:1)-[#6] ---------------- J. Med. Chem., 46, 4669, 2003 Mean nAts 33.6, mcs nAts: 21 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#7]:[#6]:[#6]:[#6]:1-[#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 21, 5270, 2011 Mean nAts 28.6, mcs nAts: 23 [#6]-[#6]1:[#6,#7]:[#6]:[#6](:[#6]:[#6]:1-[#6]1:[#6,#7]:[#7,#6]:[#6]2:[#6](:[#6,#7]:1)-[#7]-[#6](-[#6]-2)=[#8])-[#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 14, 5383, 2004 Mean nAts 35.5, mcs nAts: 28 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6](-[#7]-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6,#7]:[#6](:[#6]:2)-[#7,#6]):[#6]:[#6]:[#6]:1-[#6,#9,#17,#35] ---------------- Bioorg. Med. Chem. Lett., 14, 5389, 2004 Mean nAts 35.1, mcs nAts: 24 [#6]-[#8,#7,#16]-[#6](:[#6,#7]:[#6]:[#6,#7]:[#6]-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6,#7]:[#6]:[#6]:1):[#6,#7] ---------------- Bioorg. Med. Chem. Lett., 21, 4633, 2011 Mean nAts 32.5, mcs nAts: 25 [#6,#8]-,=[#6](=,-[#8,#6])-[#6]1:[#6]:[#7]2:[#7]:[#6]:[#7]:[#6](:[#6]:2:[#6]:1-[#6])-[#7]-[#6]1:[#6]:[#6](-[#6](=[#8])-[#7]-[#6]):[#6]:[#6]:[#6]:1-[#6] ---------------- Bioorg. Med. Chem. Lett., 20, 6886, 2010 Mean nAts 30.2, mcs nAts: 26 [#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#7](:[#6]:1-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6,#7]:1)-[#6] ---------------- Bioorg. Med. Chem. Lett., 21, 4130, 2011 Mean nAts 27.2, mcs nAts: 20 [#6,#17]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#7]-[#6](-[#6]-2)=[#8])-[#6](-,=[#7,#8])=,-[#8,#7] ---------------- Bioorg. Med. Chem. Lett., 17, 5019, 2007 Mean nAts 31.4, mcs nAts: 24 [#8]=[#6](-[#6]1:[#6]:[#6,#7]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6,#7]2:[#6](-[#6]-1):[#6]:[#7]:[#7,#6]:2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17,#9] ---------------- Bioorg. Med. Chem. Lett., 19, 4724, 2009 Mean nAts 32.4, mcs nAts: 29 [#8,#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#7,#8]-[#6]1:[#6]:[#6](=[#8]):[#7](:[#6]2:[#6]:1:[#6]:[#7]:[#7]:2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6])-[#6,#9,#17] ---------------- Bioorg. Med. Chem. Lett., 18, 4433, 2008 Mean nAts 33.1, mcs nAts: 25 [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6])-[#6,#7]-[#7,#6]-[#6]1:[#6]:[#6]:[#6,#7]:[#6]:[#6]:1 ---------------- J. Med. Chem., 51, 6280, 2008 Mean nAts 28.9, mcs nAts: 23 [#6]-[#7]-[#6]1:[#7]:[#8]:[#6]2:[#6]:1:[#6]:[#6]:[#6](:[#6]:2-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6]:[#7]:[#7]:[#6]:2-[#6,#7,#8])-[#6,#17] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Dopamine D3 receptor Homo sapiens 25 papers ---------------- J. Med. Chem., 54, 1555, 2011 Mean nAts 33.0, mcs nAts: 28 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-,=[#6]-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6,#7,#8] ---------------- Bioorg. Med. Chem., 17, 1716, 2009 Mean nAts 25.1, mcs nAts: 8 [#6,#8,#17]-[#7,#6]1-,:[#6]-,:[#6]-,:[#7,#6](-,:[#6]-,:[#6]-,:1)-[#6,#7,#9,#17] ---------------- Bioorg. Med. Chem. Lett., 9, 585, 1999 Mean nAts 23.4, mcs nAts: 11 [#6]1:[#6](:[#6,#7]:[#6]:[#6]:[#7,#6])-,:[#6,#7]:[#7,#6]:[#6]:1-[#6]-[#7,#6] ---------------- J. Med. Chem., 54, 3581, 2011 Mean nAts 32.5, mcs nAts: 20 [#8,#6]=,-[#6]-[#7]-[#6]-[#6]-,=[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17,#8] ---------------- J. Med. Chem., 54, 2477, 2011 Mean nAts 27.4, mcs nAts: 9 [#6]1-,:[#6]-,:[#6]-,:[#7,#6]2:[#6](-,:[#6]-,:1):,-[#6]:,-[#6,#7]:,-[#7,#6]:,-2 ---------------- J. Med. Chem., 49, 358, 2006 Mean nAts 33.4, mcs nAts: 15 [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=,-[#8,#6])-,=[#6,#8] ---------------- Bioorg. Med. Chem. Lett., 16, 1934, 2006 Mean nAts 34.0, mcs nAts: 25 [#7,#6]-[#6]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6,#7]:[#6](-[#6](-[#9,#6])(-[#9,#6])-[#9,#6]):[#7]:[#6](:[#7,#6]:1)-[#6](-[#6,#9])(-[#6,#9])-[#6,#9] ---------------- Bioorg. Med. Chem., 17, 4448, 2009 Mean nAts 27.1, mcs nAts: 23 [#6]1:[#7]:[#6]2:[#6,#7]:[#6,#7](-[#6,#7]):[#7,#6]:[#6,#7]:[#7,#6]:2:[#6]:1-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7,#6]:1 ---------------- J. Med. Chem., 44, 3391, 2001 Mean nAts 31.9, mcs nAts: 13 [#6]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#6]:,-[#6]:,-1)-[#6]-[#7,#6]1-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:1 ---------------- Bioorg. Med. Chem., 15, 5811, 2007 Mean nAts 28.5, mcs nAts: 17 [#7]-[#6]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 18, 5291, 2010 Mean nAts 26.1, mcs nAts: 17 [#8,#6,#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6]:[#6,#7,#8,#16]:[#6](:[#16,#6,#8]:1):[#6,#7]:[#6]:[#6]:[#6] ---------------- J. Med. Chem., 51, 6095, 2008 Mean nAts 27.0, mcs nAts: 25 [#8]-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-[#6]1:[#6,#7]:[#8,#7,#16]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem., 15, 7258, 2007 Mean nAts 34.8, mcs nAts: 11 [#6](-[#6,#7]=,-[#6]-[#6,#7]1:,-[#6]:,-[#6]:,-[#6,#7]:,-[#6]:,-[#6]:,-1)-[#7,#6]-[#6,#7] ---------------- Bioorg. Med. Chem. Lett., 16, 2955, 2006 Mean nAts 24.2, mcs nAts: 24 [#6,#7]1:[#7,#6]:[#7,#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#7,#6]:2):[#6]:[#6]:1-[#6]-[#7]1-[#6]-[#6]-,=[#7,#6](-[#6]-[#6]-1)-[#6]1:[#6,#7]:[#6]:[#6]:[#6]:[#6,#7]:1 ---------------- ACS Med. Chem. Lett., 2, 189, 2011 Mean nAts 23.6, mcs nAts: 20 [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]2:[#6]3-[#6]-1-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#6]:3:[#6]:[#6]:[#6]:2)-[#8] ---------------- J. Med. Chem., 51, 101, 2008 Mean nAts 28.4, mcs nAts: 18 [#6]-[#6,#7]-[#6,#7]-[#7,#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 53, 7219, 2010 Mean nAts 32.1, mcs nAts: 17 [#8,#6,#7]=,-[#6]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7,#6](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 19, 3502, 2011 Mean nAts 31.0, mcs nAts: 17 [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7,#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#8,#6]-[#6,#8] ---------------- J. Med. Chem., 48, 7919, 2005 Mean nAts 30.4, mcs nAts: 26 [#8]=[#6](-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17,#8])-[#6]1:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-1 ---------------- J. Med. Chem., 49, 3938, 2006 Mean nAts 26.0, mcs nAts: 22 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6,#7]:[#7,#6]2:[#6,#7]:[#6]:[#6]:[#6,#7]:[#6,#7]:2:[#7,#6]:1 ---------------- Bioorg. Med. Chem. Lett., 12, 619, 2002 Mean nAts 32.7, mcs nAts: 18 [#6,#7]#,-[#6]-[#6]-[#7](-[#6]-[#6]-[#7,#6])-[#6]1-[#6]-[#6]-[#6]2:[#6](-[#6]-1):[#6]:[#6](:[#6]:[#6]:2)-[#8] ---------------- Bioorg. Med. Chem., 16, 7291, 2008 Mean nAts 26.0, mcs nAts: 10 [#6](-[#6]-[#6,#8])-[#6,#7]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#6]:,-[#6]:,-1)-[#9,#6] ---------------- Bioorg. Med. Chem., 20, 1291, 2012 Mean nAts 24.0, mcs nAts: 23 [#9]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8,#6,#16]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7,#6](-[#6]-[#6]-1)-[#6]1:[#7,#6]:[#6]:[#6]:[#6]:[#7,#6]:1 ---------------- Bioorg. Med. Chem. Lett., 21, 2670, 2011 Mean nAts 31.3, mcs nAts: 19 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#7] ---------------- Bioorg. Med. Chem. Lett., 16, 658, 2006 Mean nAts 35.9, mcs nAts: 25 [#6,#9]-[#6](-[#6,#9])(-[#6,#9])-[#6]1:[#7,#6]:[#6](-[#7]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]-[#6]-,=[#6]-[#6]-[#7,#6]):[#6,#7]:[#6](:[#7]:1)-[#6](-[#9,#6])(-[#9,#6])-[#9,#6] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Cathepsin S Homo sapiens 11 papers ---------------- Bioorg. Med. Chem. Lett., 20, 4507, 2010 Mean nAts 24.4, mcs nAts: 21 [#6]-[#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#6](-[#9])(-[#9])-[#9])-[#6]1:[#6]:[#6]:[#6,#7]:[#6](:[#7]:1)-[#6]#[#7] ---------------- Bioorg. Med. Chem. Lett., 16, 5107, 2006 Mean nAts 35.7, mcs nAts: 19 [#6]-[#6](-[#6]-[#7])-[#7]-[#6](=[#8])-[#8]-[#6](-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6](=,-[#8,#7])-,=[#7,#8] ---------------- J. Med. Chem., 50, 591, 2007 Mean nAts 30.5, mcs nAts: 21 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6](:[#7]:[#6]:1-[#7]-[#6])-[#6]#[#7] ---------------- Bioorg. Med. Chem. Lett., 17, 5525, 2007 Mean nAts 43.2, mcs nAts: 37 [#6]-[#16,#6](=[#8])-[#7]1-[#6]-[#6]-[#6]2:[#6](-[#6]-1):[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#35,#6,#17]):[#7]:[#7]:2-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6,#7]1:[#6]:[#7,#8,#16]:[#6]2:[#6]:1:[#6,#7]:[#6,#7]:[#6,#7]:[#7,#6]:2 ---------------- Bioorg. Med. Chem. Lett., 18, 5280, 2008 Mean nAts 32.2, mcs nAts: 23 [#6]-[#7]-[#6](=[#8])-[#6]1:[#6](-[#7,#8]-[#6]-[#6]2-[#6]-[#6]-[#6,#7]-[#6]-[#6]-2):[#7]:[#6](:[#7]:[#6]:1-[#8,#7]-[#6]-[#6])-[#6]#[#7] ---------------- Bioorg. Med. Chem. Lett., 16, 1975, 2006 Mean nAts 35.3, mcs nAts: 24 [#8]=[#6](-[#7]-[#6]-[#6]-[#7,#6,#8])-[#6](-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:1 ---------------- Bioorg. Med. Chem. Lett., 20, 2370, 2010 Mean nAts 41.2, mcs nAts: 33 [#6]-[#16](=[#8])(=[#8])-[#7,#6]1-[#6]-[#6]-[#6]2:[#6](-[#6]-1):[#6](-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#16]-[#6]-[#6]-[#8,#6,#7])-[#17,#6]):[#7]:[#7]:2-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8,#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 20, 2379, 2010 Mean nAts 45.2, mcs nAts: 34 [#7]1-[#6]-[#6]-[#6]2:[#6](-[#6]-1):[#6](-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#16]-[#6]-[#6](=,-[#8,#7])-,=[#7,#8])-[#6](-[#9])(-[#9])-[#9]):[#7]:[#7]:2-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6,#7] ---------------- Bioorg. Med. Chem. Lett., 20, 2375, 2010 Mean nAts 43.0, mcs nAts: 40 [#6,#7,#8]-,=[#16,#6](=,-[#8,#6,#7])-[#7]1-[#6]-[#6]-[#6]2:[#6](-[#6]-1):[#6](-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#16]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6,#7,#8]-[#6]-[#6]-1)-[#6](-[#9])(-[#9])-[#9]):[#7]:[#7]:2-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6,#7,#8]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 16, 2209, 2006 Mean nAts 42.6, mcs nAts: 36 [#8]=[#6]1-[#6,#7,#8]-[#8,#6]-[#6]2:[#6](-[#7]-1-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#7]1:[#7]:[#6](-[#6]3:[#6]:[#6]:[#6](:[#6]:[#6]:3)-[#6,#35]):[#6]3:[#6]:1-[#6]-[#6]-[#7]-[#6]-3):[#6,#7]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 19, 6131, 2009 Mean nAts 38.4, mcs nAts: 31 [#6]-[#6]#[#6]-[#6]1:[#6]:[#6](-[#6]2:[#7]:[#7](-[#6]-[#6]-[#6]-[#7]3-[#6]-[#6]-[#8]-[#6]-[#6]-3):[#6]3:[#6]:2-[#6]-[#7](-[#16,#6](=,-[#8,#6])=,-[#8,#6])-[#6]-[#6]-3):[#6]:[#6]:[#6]:1-[#17] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Carbonic anhydrase II Homo sapiens 33 papers ---------------- Bioorg. Med. Chem. Lett., 21, 2521, 2011 Mean nAts 11.4, mcs nAts: 5 [#6,#7,#8]-[#6,#7,#8]-[#6](-,=[#6,#8])-,=[#6,#8] ---------------- Bioorg. Med. Chem., 19, 1847, 2011 Mean nAts 16.3, mcs nAts: 6 [#7,#6,#8,#16]-,=[#6]1:,-[#7,#16]:,-[#7,#6,#8,#16]:,-[#6,#7]:[#16,#6,#7]:,-1 ---------------- Bioorg. Med. Chem. Lett., 19, 3170, 2009 Mean nAts 19.5, mcs nAts: 10 [#6,#7,#8]-,=[#7,#6,#16]-[#6,#7,#8]-[#6,#7]-[#6]1:,-[#6,#8]:,-[#6]:,-[#6,#7]:,-[#6]:,-[#6,#7]:,-1 ---------------- Bioorg. Med. Chem., 15, 4336, 2007 Mean nAts 22.5, mcs nAts: 9 [#6,#7,#16]-,=[#6,#7,#8]-,=[#8,#6,#7]-[#6]1:,-[#6,#8]:,-[#6,#7]:,-[#6,#7,#16]:,-[#6]:,-[#6]:,-1 ---------------- Bioorg. Med. Chem., 18, 7413, 2010 Mean nAts 22.4, mcs nAts: 12 [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7,#6]-[#6,#7] ---------------- Bioorg. Med. Chem., 19, 1381, 2011 Mean nAts 10.8, mcs nAts: 8 [#6,#8]-,=[#8,#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 18, 2159, 2010 Mean nAts 13.4, mcs nAts: 7 [#8,#6]-,=[#6]1:[#6,#8]:[#6]:[#6,#8]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 15, 5192, 2005 Mean nAts 16.5, mcs nAts: 11 [#7]-[#16](=[#8])(=[#8])-[#8,#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 49, 6539, 2006 Mean nAts 31.6, mcs nAts: 15 [#6]-[#6]-[#8,#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- Bioorg. Med. Chem. Lett., 14, 5775, 2004 Mean nAts 24.6, mcs nAts: 13 [#6,#8]-,=[#6,#16](=[#8])-[#7]-,=[#6]1:[#7]:[#7]:[#6](:[#16]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- J. Med. Chem., 54, 6905, 2011 Mean nAts 33.9, mcs nAts: 28 [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#6]:[#6](-[#6]-[#16]-[#6]2-[#8]-[#6](-[#6]-[#8])-[#6](-[#6](-[#6]-2-[#8])-[#8])-[#8]):[#7]:[#7]:1 ---------------- Bioorg. Med. Chem. Lett., 18, 6332, 2008 Mean nAts 14.5, mcs nAts: 10 [#7]-[#16](=[#8])(=[#8])-[#7,#6]-[#6]1:[#7]:[#7,#8]:[#6]:[#16,#6]:1 ---------------- J. Med. Chem., 49, 5544, 2006 Mean nAts 23.6, mcs nAts: 5 [#6,#7,#8]-,=[#6,#16](=,-[#8,#6])-[#7,#6]-,=[#6] ---------------- Bioorg. Med. Chem., 19, 5023, 2011 Mean nAts 19.7, mcs nAts: 9 [#6,#16]-[#6,#7,#8]-[#8,#6,#7,#16]-[#6]1:,-[#6,#8]:,-[#6,#7]:,-[#6,#16]:,-[#6]:,-[#6]:,-1 ---------------- J. Med. Chem., 52, 4063, 2009 Mean nAts 32.4, mcs nAts: 22 [#7,#8]-,=[#6](=,-[#8,#7])-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- Bioorg. Med. Chem. Lett., 21, 5892, 2011 Mean nAts 18.5, mcs nAts: 10 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- Bioorg. Med. Chem., 17, 4894, 2009 Mean nAts 19.7, mcs nAts: 10 [#6]1:,-[#6]:,-[#6,#8]:,-[#6](:,-[#6]:,-[#6]:,-1)-[#7,#6]-[#6,#7,#8]-[#6,#7,#16]-,=[#6,#7,#8] ---------------- J. Med. Chem., 53, 2913, 2010 Mean nAts 31.8, mcs nAts: 13 [#7,#6,#16]-[#6,#7,#8]-[#6,#8]-[#6]1:,-[#6]:,-[#6,#8]:,-[#6](:,-[#6]:,-[#6]:,-1)-[#16](-,=[#7,#8])(=[#8])=,-[#8,#6] ---------------- J. Med. Chem., 42, 2641, 1999 Mean nAts 21.0, mcs nAts: 6 [#6]1:[#6]:[#6]:[#6]:[#6,#7]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 15, 1149, 2005 Mean nAts 15.3, mcs nAts: 8 [#6]1:,-[#6,#16]:,-[#6]:,-[#6]:,-[#6](:,-[#6,#8]:,-1)-[#16,#6,#7,#8]-,=[#7,#6,#8,#9] ---------------- Bioorg. Med. Chem. Lett., 18, 4624, 2008 Mean nAts 21.4, mcs nAts: 11 [#7,#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- Bioorg. Med. Chem. Lett., 21, 3216, 2011 Mean nAts 26.4, mcs nAts: 10 [#7,#8]-,=[#16](=[#8])(=,-[#8,#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 50, 1651, 2007 Mean nAts 26.2, mcs nAts: 9 [#7,#6,#8]=,-[#7,#6,#8,#16]-[#6]1:,-[#6,#8]:,-[#6,#7,#8]:,-[#6,#16](:,-[#6]:,-[#6]:,-1)-,=[#16,#7,#8,#17] ---------------- Bioorg. Med. Chem., 18, 7392, 2010 Mean nAts 36.3, mcs nAts: 28 [#6]-[#6]1:[#6](-[#6](=[#8])-[#7]-[#6]-[#6]-[#7,#6]):[#6]:[#6](:[#7]:1-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 48, 4834, 2005 Mean nAts 29.3, mcs nAts: 10 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-,=[#7,#8])(=[#8])=,-[#8,#7] ---------------- Bioorg. Med. Chem. Lett., 19, 5082, 2009 Mean nAts 13.8, mcs nAts: 11 [#7]-[#16](=[#8])(=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 51, 3230, 2008 Mean nAts 20.6, mcs nAts: 10 [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#16,#6](=,-[#8,#7])=[#8])-[#17,#7,#16] ---------------- Eur. J. Med. Chem., 45, 4769, 2010 Mean nAts 38.2, mcs nAts: 34 [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1:[#6](-[#6](=[#8])-[#7]-[#6]2:[#7]:[#7]:[#6](:[#16]:2)-[#16](-[#7])(=[#8])=[#8]):[#7]:[#7](:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 54, 3977, 2011 Mean nAts 19.0, mcs nAts: 14 [#6]-[#6,#7]-[#6,#7]-[#7,#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- J. Med. Chem., 49, 2743, 2006 Mean nAts 21.0, mcs nAts: 17 [#6,#8]-,=[#6](=,-[#8,#6])-[#7]-[#6]1-[#6]-[#6]-,:[#6](:,-[#6]-1):[#6]:[#6](-[#16](-[#7])(=[#8])=[#8]):[#6]:[#6] ---------------- J. Med. Chem., 54, 1481, 2011 Mean nAts 24.9, mcs nAts: 12 [#7,#6,#8]-[#16,#6,#8]-[#6]1-[#8]-[#6](-[#6,#8,#16])-[#6](-[#6](-[#6]-1-[#8])-[#8])-[#8] ---------------- Bioorg. Med. Chem. Lett., 15, 3302, 2005 Mean nAts 26.4, mcs nAts: 18 [#6]-[#6]1(-[#6])-[#8]-[#5](-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#7,#6,#8]-[#16,#6,#7]-[#7,#6,#16])-[#8]-[#6]-1(-[#6])-[#6] ---------------- Bioorg. Med. Chem. Lett., 19, 2931, 2009 Mean nAts 32.0, mcs nAts: 23 [#7]-[#7]-[#6](=[#8])-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Carbonic anhydrase I Homo sapiens 33 papers ---------------- Bioorg. Med. Chem. Lett., 16, 4846, 2006 Mean nAts 19.2, mcs nAts: 8 [#7,#6,#8]-[#16,#6,#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 52, 6421, 2009 Mean nAts 24.7, mcs nAts: 8 [#7,#8]-[#16,#6]-[#6]1-[#8]-[#6]-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 21, 710, 2011 Mean nAts 15.8, mcs nAts: 6 [#6]1:,-[#6,#7]:,-[#6,#8]:,-[#6]:,-[#6]:,-[#6,#7]:,-1 ---------------- Eur. J. Med. Chem., 46, 4403, 2011 Mean nAts 18.4, mcs nAts: 8 [#7,#6]-[#16,#7,#8]-[#6]1:,=[#6]:,-[#6,#7]:,-,=[#6,#7]:,-[#6,#7]:,-,=[#6,#7]:,-1 ---------------- Bioorg. Med. Chem., 20, 1403, 2012 Mean nAts 17.1, mcs nAts: 7 [#7,#6,#8,#16]-[#6]1:,-[#6,#7,#8]:,-[#6]:,-[#6]:,-[#6]:,-[#6,#7]:,-1 ---------------- Bioorg. Med. Chem., 15, 4336, 2007 Mean nAts 22.6, mcs nAts: 9 [#6,#7,#16]-,=[#6,#7,#8]-,=[#8,#6,#7]-[#6]1:,-[#6,#8]:,-[#6]:,-[#6,#7]:,-[#6]:,-[#6]:,-1 ---------------- Bioorg. Med. Chem., 18, 7413, 2010 Mean nAts 22.4, mcs nAts: 12 [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7,#6]-[#6,#7] ---------------- J. Med. Chem., 49, 6539, 2006 Mean nAts 31.4, mcs nAts: 15 [#6]-[#6]-[#8,#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- Bioorg. Med. Chem. Lett., 15, 5192, 2005 Mean nAts 16.4, mcs nAts: 11 [#7]-[#16](=[#8])(=[#8])-[#8,#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 16, 3933, 2008 Mean nAts 20.6, mcs nAts: 11 [#6]1:[#6]:[#6](-[#17,#16]):[#6]:[#6]:[#6]:1-[#16](-[#7])(=[#8])=[#8] ---------------- Bioorg. Med. Chem. Lett., 18, 6332, 2008 Mean nAts 14.5, mcs nAts: 10 [#7]-[#16](=[#8])(=[#8])-[#7,#6]-[#6]1:[#7]:[#7,#8]:[#6]:[#16,#6]:1 ---------------- Eur. J. Med. Chem., 45, 2396, 2010 Mean nAts 17.4, mcs nAts: 11 [#8,#7,#16,#17]-[#6]1:[#6]:[#6]:[#7,#6]:[#6]:[#6]:1-[#16](-[#7])(=[#8])=[#8] ---------------- Bioorg. Med. Chem. Lett., 18, 3475, 2008 Mean nAts 25.4, mcs nAts: 10 [#7,#8]-,=[#16](=[#8])(=,-[#8,#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 21, 1334, 2011 Mean nAts 21.9, mcs nAts: 9 [#6,#7,#8]-,=[#6,#16](=[#8])-[#7,#6]-,=[#6]1:,-[#7,#6,#16]:,-[#7,#6,#8]:,-[#6,#7]:,-[#16,#6,#7]:,-1 ---------------- J. Med. Chem., 52, 4063, 2009 Mean nAts 32.4, mcs nAts: 22 [#7,#8]-,=[#6](=,-[#8,#7])-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- J. Med. Chem., 48, 2121, 2005 Mean nAts 23.2, mcs nAts: 11 [#7,#6,#9,#16,#17]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-,=[#7,#8])(=[#8])=,-[#8,#7] ---------------- Bioorg. Med. Chem., 19, 3105, 2011 Mean nAts 25.1, mcs nAts: 12 [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7,#6]-[#6,#7] ---------------- Bioorg. Med. Chem., 15, 5351, 2007 Mean nAts 11.9, mcs nAts: 5 [#7,#6]-[#6](-[#6,#7]-,=[#6,#8])-,=[#6,#7,#8] ---------------- Bioorg. Med. Chem., 20, 2266, 2012 Mean nAts 15.4, mcs nAts: 11 [#8,#16]=,-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#8,#6]:1):[#6,#8]:[#6]:[#6]:[#6,#8]:2 ---------------- Bioorg. Med. Chem. Lett., 18, 4624, 2008 Mean nAts 21.4, mcs nAts: 11 [#7,#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- Bioorg. Med. Chem. Lett., 21, 3216, 2011 Mean nAts 26.8, mcs nAts: 10 [#7,#8]-,=[#16](=[#8])(=,-[#8,#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 50, 1651, 2007 Mean nAts 26.2, mcs nAts: 9 [#7,#6,#8]=,-[#7,#6,#8,#16]-[#6]1:,-[#6,#8]:,-[#6,#7,#8]:,-[#6,#16](:,-[#6]:,-[#6]:,-1)-,=[#16,#7,#8,#17] ---------------- Bioorg. Med. Chem., 18, 7392, 2010 Mean nAts 36.3, mcs nAts: 28 [#6]-[#6]1:[#6](-[#6](=[#8])-[#7]-[#6]-[#6]-[#7,#6]):[#6]:[#6](:[#7]:1-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 17, 3659, 2009 Mean nAts 25.1, mcs nAts: 24 [#6]-[#8]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]-[#6]-2)-[#16](-[#7])(=[#8])=[#8] ---------------- J. Med. Chem., 48, 4834, 2005 Mean nAts 29.3, mcs nAts: 10 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-,=[#7,#8])(=[#8])=,-[#8,#7] ---------------- Bioorg. Med. Chem. Lett., 19, 5082, 2009 Mean nAts 13.4, mcs nAts: 11 [#7]-[#16](=[#8])(=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 51, 3230, 2008 Mean nAts 20.4, mcs nAts: 10 [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#16,#6](=,-[#8,#7])=[#8])-[#17,#7,#16] ---------------- J. Med. Chem., 54, 3977, 2011 Mean nAts 19.0, mcs nAts: 14 [#6]-[#6,#7]-[#6,#7]-[#7,#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- Bioorg. Med. Chem. Lett., 21, 2521, 2011 Mean nAts 11.4, mcs nAts: 5 [#6,#7,#8]-[#6,#7,#8]-[#6](-,=[#6,#8])-,=[#6,#8] ---------------- Bioorg. Med. Chem. Lett., 15, 4862, 2005 Mean nAts 20.2, mcs nAts: 9 [#6,#7]-,=[#16,#6,#7]-[#7,#6,#8,#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 53, 335, 2010 Mean nAts 14.9, mcs nAts: 12 [#6,#7,#8]-,=[#8,#6]-[#6]1:[#6]:[#6,#8]:[#6]2:[#6](:[#6]:1):[#8,#6]:[#6]:[#6]:[#6,#8]:2 ---------------- Bioorg. Med. Chem., 19, 1172, 2011 Mean nAts 17.3, mcs nAts: 7 [#7,#6,#8,#16]-[#6]1:,-[#6,#7,#8]:,-[#6]:,-[#6]:,-[#6]:,-[#6,#7]:,-1 ---------------- Bioorg. Med. Chem. Lett., 19, 2931, 2009 Mean nAts 32.0, mcs nAts: 23 [#7]-[#7]-[#6](=[#8])-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Serotonin 2a (5-HT2a) receptor Homo sapiens 20 papers ---------------- Bioorg. Med. Chem., 17, 7802, 2009 Mean nAts 25.0, mcs nAts: 21 [#7,#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6](:[#6]:[#7]:2)-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 16, 3309, 2008 Mean nAts 14.4, mcs nAts: 11 [#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1-[#6]-[#6]-[#7]-[#6]-[#6]-2 ---------------- Bioorg. Med. Chem. Lett., 22, 347, 2012 Mean nAts 20.3, mcs nAts: 18 [#6]-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 16, 6058, 2006 Mean nAts 21.0, mcs nAts: 16 [#6]-[#6]-[#7]-[#6]1=[#7]-[#6]-[#6]-[#7]-[#6](=[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 15, 4555, 2005 Mean nAts 16.8, mcs nAts: 13 [#6,#7]-[#7,#6]-[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#8,#9] ---------------- Bioorg. Med. Chem. Lett., 20, 6439, 2010 Mean nAts 29.7, mcs nAts: 19 [#6]-[#6,#7]-[#7,#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#6,#17])-[#6,#17] ---------------- Bioorg. Med. Chem. Lett., 16, 677, 2006 Mean nAts 20.4, mcs nAts: 17 [#6,#7]-[#6](-[#7,#6])-[#6]-[#7]1:[#6]:[#6]:[#6]2:[#6]:1:[#6]1:[#6,#7]:[#6,#7]:[#7,#6]:[#6,#7]:[#6]:1:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 15, 4560, 2005 Mean nAts 31.9, mcs nAts: 28 [#6]-[#6]1-[#6]-[#6]-[#7]-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#7]:[#16,#8]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem., 16, 7291, 2008 Mean nAts 26.1, mcs nAts: 10 [#6](-[#6]-[#6,#8])-[#6,#7]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#6]:,-[#6]:,-1)-[#9,#6] ---------------- Bioorg. Med. Chem. Lett., 16, 3201, 2006 Mean nAts 27.7, mcs nAts: 25 [#8]=[#16](=[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7,#6]1-[#6]-[#6]=,-[#6,#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 16, 1207, 2006 Mean nAts 16.4, mcs nAts: 15 [#6]-[#6]1-[#6]-[#7]-[#6]-[#6]2-[#7]-1-[#6]1:[#7,#6]:[#6](:[#6]:[#6]:[#6]:1-[#6]-2)-[#17,#6,#8,#35] ---------------- J. Med. Chem., 50, 1365, 2007 Mean nAts 18.4, mcs nAts: 15 [#8]=[#6]1-[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2-[#8,#6,#16,#17])-[#6]2-[#7]-1-[#6]-[#6]-[#7]-[#6]-2 ---------------- Bioorg. Med. Chem. Lett., 22, 1870, 2012 Mean nAts 27.5, mcs nAts: 19 [#6,#8]-,=[#6](=,-[#8,#6])-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#9])-[#9] ---------------- Bioorg. Med. Chem., 18, 1665, 2010 Mean nAts 34.8, mcs nAts: 27 [#8]=[#16](=[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6] ---------------- Bioorg. Med. Chem. Lett., 20, 3708, 2010 Mean nAts 26.8, mcs nAts: 24 [#8]=[#16](=[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6,#7]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#6]:,-[#6]:,-1)-[#6]=,-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9] ---------------- Bioorg. Med. Chem. Lett., 17, 2643, 2007 Mean nAts 25.2, mcs nAts: 23 [#8]-,=[#16](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#7,#6]:,-[#6,#7]:,-1)-[#6]=,-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9] ---------------- Bioorg. Med. Chem. Lett., 15, 1467, 2005 Mean nAts 14.5, mcs nAts: 13 [#6]-[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17,#6,#8,#9,#35,#53] ---------------- J. Med. Chem., 50, 4135, 2007 Mean nAts 34.0, mcs nAts: 26 [#8,#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]=,-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 20, 1128, 2010 Mean nAts 16.2, mcs nAts: 11 [#8,#6]=,-[#6]1-,:[#7,#6]-,:[#6]-,:[#7,#6]-,:[#6]2:[#6]-,:1:,-[#6]:,-[#6,#7]:,-[#6]:,-[#6,#7]:,-2 ---------------- J. Med. Chem., 54, 6305, 2011 Mean nAts 36.2, mcs nAts: 33 [#6]-[#6]1:[#7]:[#6](-[#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#7]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]2:[#6]:[#6]:[#6]:[#6](:[#6]:2-[#6,#17])-[#6,#17]):[#6](:[#7]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Vanilloid receptor Homo sapiens 4 papers ---------------- J. Med. Chem., 53, 3330, 2010 Mean nAts 30.7, mcs nAts: 31 [#9]-[#6](-[#9])(-[#9])-[#6]1:[#6]:[#6]:[#6](:[#6,#7]:[#6,#7]:1)-[#7]-[#6]1:[#6,#7]:[#6,#7]:[#7,#6]:[#6]2:[#6]:1:[#7,#6]:[#6,#7]:[#6](:[#7,#6]:2)-[#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#9])(-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 20, 4359, 2010 Mean nAts 32.2, mcs nAts: 31 [#9]-[#6](-[#9])(-[#9])-[#6]1:[#6]:[#6,#7]:[#6](:[#7,#6]:[#6,#7]:1)-[#7]-[#6]1:[#6]:[#6]:[#7]:[#6]2:[#6]:1:[#6,#7]:[#6]:[#6](:[#7]:2)-[#6]1:[#6,#7]:[#6,#7]:[#7,#6]:[#6]:[#6]:1-[#6](-[#9])(-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 20, 7142, 2010 Mean nAts 41.2, mcs nAts: 33 [#9]-[#6](-[#9])(-[#9])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]1:[#7]:[#6](-[#7]):[#7]:[#6]2:[#6]:1-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#9])(-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 18, 1830, 2008 Mean nAts 28.2, mcs nAts: 28 [#8]-[#6]1:,-[#6]:,-[#6,#8]:,-[#6]2:[#6](:,-[#6]:,-1):[#6](:[#6]:[#6]:[#6]:2)-[#7]-[#6]1:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#6](-[#9])(-[#9])-[#9]):[#7]:[#6]:[#7]:1 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Vascular endothelial growth factor receptor 2 Homo sapiens 24 papers ---------------- J. Med. Chem., 49, 2143, 2006 Mean nAts 27.8, mcs nAts: 23 [#6]-[#8,#6]-[#6,#8]-[#6]1:[#6]:[#7]2:[#7]:[#6]:[#7]:[#6](:[#6]:2:[#6]:1-[#6])-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6]:[#6]:[#7]:2 ---------------- Bioorg. Med. Chem. Lett., 14, 351, 2004 Mean nAts 27.6, mcs nAts: 22 [#6,#7,#8]-,=[#8,#6,#16]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6]:[#6](:[#7]:2)-[#6]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:[#6]:1-[#8] ---------------- Bioorg. Med. Chem., 18, 7150, 2010 Mean nAts 34.3, mcs nAts: 28 [#6]-[#7]1:[#6]:[#6]:[#6]2:[#6]:1:[#6](:[#7]:[#6]:[#7]:2)-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#17])-[#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6,#7]:[#6,#7]:[#6,#7]:[#7,#6]:1 ---------------- Bioorg. Med. Chem. Lett., 12, 3537, 2002 Mean nAts 28.5, mcs nAts: 18 [#6]-[#8,#6]-[#6,#7]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#7]:[#6]2:[#7](:[#6]:1):[#7]:[#6]:[#6]:2-[#6] ---------------- Bioorg. Med. Chem. Lett., 16, 1440, 2006 Mean nAts 29.2, mcs nAts: 16 [#6]-[#7]1:[#6]:[#7]:[#6](:[#6]:1-[#6]1:[#7]:[#7]:[#6](:[#8]:1)-[#7]-[#6])-[#7]-[#6]-[#6] ---------------- J. Med. Chem., 51, 3814, 2008 Mean nAts 31.8, mcs nAts: 27 [#6]-[#8]-[#6]1:[#6]:[#6](-[#6]2=[#6](-[#6]3:[#6]:[#7]:[#6]4:[#6]:3:[#6]:[#6]:[#6]:[#6]:4)-[#6]-[#7]-[#6]-2=[#8]):[#6]:[#6](:[#6]:1-[#8]-[#6])-[#8]-[#6] ---------------- J. Med. Chem., 47, 6363, 2004 Mean nAts 24.8, mcs nAts: 20 [#6]-[#6]1:[#6]:[#7]:[#6](:[#16]:1)-[#7]-[#6]1:[#6]:[#6](-[#6]-[#7]2-[#6]-[#6]-[#8,#6,#7]-[#6]-[#6]-2):[#6]:[#6]:[#7]:1 ---------------- Bioorg. Med. Chem. Lett., 16, 1913, 2006 Mean nAts 30.0, mcs nAts: 26 [#6,#7]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]-[#6]1:[#7]:[#7]:[#6](:[#8]:1)-[#6]1:[#6]:[#6,#7]:[#6,#7]:[#7,#6]:[#6]:1-[#6]-[#6]-[#6]1:[#6]:[#6]:[#7,#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 16, 4371, 2006 Mean nAts 24.5, mcs nAts: 14 [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 52, 278, 2009 Mean nAts 28.3, mcs nAts: 21 [#8]=[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#6]:1-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:1)-[#8,#7] ---------------- J. Med. Chem., 50, 4453, 2007 Mean nAts 36.2, mcs nAts: 31 [#8,#6]-,=[#6,#16](=,-[#8,#6])-[#7]-[#6]1:[#7,#6,#8,#16]:[#6,#7]2:[#6,#7]:[#6](-[#8,#6,#16]-[#6]3:[#6]:[#6]:[#6](:[#6]:[#6,#7]:3)-[#7,#6]-[#6](=[#8,#16])-[#7]-[#6]3:[#6]:[#6]:[#6]:[#6](:[#6]:3)-[#35,#6,#7,#9,#16,#17]):[#6]:[#6,#7]:[#6]:2:[#7]:1 ---------------- Bioorg. Med. Chem. Lett., 20, 3356, 2010 Mean nAts 34.5, mcs nAts: 32 [#6]-[#7]1:[#7]:[#6]:[#6](:[#6]:1)-[#6]1:[#6]2:[#6](:[#6]3:[#6](:[#6]:1-[#6]-[#6]):[#7](:[#6]1:[#6]:3:[#6]:[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-[#8]-3):[#6]:[#6]:1)-[#6])-[#6]-[#7]-[#6]-2=[#8] ---------------- Bioorg. Med. Chem. Lett., 16, 2158, 2006 Mean nAts 22.9, mcs nAts: 14 [#6]-[#6,#7]1:[#6]:[#6]:[#6](:[#7,#6]:1)-[#6]=[#6]1-[#6](=[#8])-[#7]-[#7]=[#6]-1-[#6] ---------------- Bioorg. Med. Chem., 15, 3635, 2007 Mean nAts 35.3, mcs nAts: 23 [#6]-[#8,#7]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1-[#8]-[#6]-[#6]):[#7]:[#6]:[#7,#6]:[#6]:2=,-[#7]-[#6]1:,=[#6]:,-[#6]:,-[#6](:,=[#6]:,-[#6]:,-1)-[#35,#8,#9] ---------------- Bioorg. Med. Chem. Lett., 13, 2973, 2003 Mean nAts 27.1, mcs nAts: 15 [#7,#6]-[#6]-[#6,#7]-[#7,#6]1:[#6,#8]:[#6](-[#6]2:[#6]:[#7]:[#6]:[#6](:[#6]:2)-[#6]):[#6,#7]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 21, 2106, 2011 Mean nAts 29.6, mcs nAts: 22 [#6]-[#8]-[#6]1:[#6]:[#6]2:[#7]:[#6]:[#7]:[#6](:[#6]:2:[#6]:[#6]:1-[#8]-[#6])-,=[#8,#7]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9,#7,#35] ---------------- Bioorg. Med. Chem. Lett., 16, 4266, 2006 Mean nAts 38.0, mcs nAts: 36 [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#6]:,-[#6](-,:[#6]-2):[#6](:[#7]:[#7])-[#6]1:[#6]:[#6,#16]:[#6](:[#16,#6]:1)-[#6]-[#7,#6,#8]-[#6](=[#8])-[#7,#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 17, 1246, 2007 Mean nAts 28.5, mcs nAts: 26 [#7]-[#6]1:[#7]:[#6]:[#6]:[#6]2:[#6]:1:[#6](:[#6]:[#16]:2)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7,#6]-[#6](=[#8,#16])-[#7,#6]-[#6]1:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-1 ---------------- J. Med. Chem., 43, 2310, 2000 Mean nAts 26.8, mcs nAts: 24 [#6,#7]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7,#6]-[#6]1:[#7]:[#7]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6,#7]-[#6]1:[#6]:[#6]:[#7,#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 16, 1726, 2006 Mean nAts 28.2, mcs nAts: 17 [#8]=[#6](-[#7]-[#6]1:[#6]:[#6,#7]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6,#7]-[#7,#6] ---------------- J. Med. Chem., 51, 1231, 2008 Mean nAts 29.0, mcs nAts: 26 [#7]-[#6]1:[#7]:[#8]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 50, 611, 2007 Mean nAts 37.8, mcs nAts: 28 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#7,#8]-[#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6,#7]:[#6]:[#7]:[#6]:[#7]:1)-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 50, 627, 2007 Mean nAts 34.4, mcs nAts: 27 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#6]#[#6]-[#6]1:[#6]:[#6,#7]:[#6]:[#7,#6]:[#6,#7]:1)-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#9])(-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 15, 1429, 2005 Mean nAts 27.9, mcs nAts: 22 [#6]-[#8,#7]-[#6](=[#8])-[#6]1:[#6]:[#7]2:[#7]:[#6]:[#7]:[#6](:[#6]:2:[#6]:1-[#6,#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Cannabinoid CB1 receptor Homo sapiens 32 papers ---------------- J. Med. Chem., 51, 1904, 2008 Mean nAts 28.4, mcs nAts: 25 [#6]-[#6]1(-[#6])-[#6](-[#6](=[#8])-[#6]2:[#6]:[#7](-[#6]-[#6]3-[#6]-[#6]-[#8]-[#6]-[#6]-3):[#6]3:[#6]:2:[#6]:[#6]:[#6]:[#6]:3)-[#6]-1(-[#6])-[#6] ---------------- Bioorg. Med. Chem. Lett., 16, 731, 2006 Mean nAts 29.1, mcs nAts: 26 [#6]-[#6]-[#7](:,-[#6,#7]:,=[#7,#6]):,-[#6](:,-[#6]1:,-[#6,#7]:,-[#6,#7](:,-[#7,#6](:,=[#7,#6]:,-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])=[#8] ---------------- Bioorg. Med. Chem., 16, 6489, 2008 Mean nAts 28.0, mcs nAts: 27 [#6]-[#6]1=[#6]-[#6]-[#6]2-[#6](-[#6]-1)-[#6]1:[#6](-[#8]):[#6]:[#6](:[#6]:[#6]:1-[#8]-[#6]-2(-[#6])-[#6])-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 52, 4496, 2009 Mean nAts 31.2, mcs nAts: 28 [#7]1-,=[#6](-[#6]2:[#6]:[#6](-[#6]3:[#6]:[#6]:[#6](:[#6]:[#6]:3)-[#17,#6,#8,#35]):[#7](:[#7]:2)-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2-[#17])-[#17])=,-[#7]-[#6](-[#6]-1(-[#6])-[#6])=[#8,#16] ---------------- J. Med. Chem., 51, 6970, 2008 Mean nAts 33.8, mcs nAts: 31 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6]-[#6]1-[#8]-[#6](-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])=[#8])-[#8]-[#6](=[#8])-[#6]-[#7,#6]-[#6,#7]=,-[#8,#6] ---------------- Bioorg. Med. Chem. Lett., 17, 673, 2007 Mean nAts 32.0, mcs nAts: 30 [#6]-[#6]1:[#6]2:[#6](:[#7](:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6,#7]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6,#17])-[#6]-[#6]-[#7](-[#6]-2=[#8])-[#6,#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 15, 783, 2005 Mean nAts 38.5, mcs nAts: 34 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:[#6]:1-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#6])-[#7]-[#6,#16](-,=[#6,#8])=,-[#8,#6,#7] ---------------- Bioorg. Med. Chem. Lett., 19, 2591, 2009 Mean nAts 31.9, mcs nAts: 27 [#6,#7]-[#6](-,=[#6,#8])-[#6]1:[#7]:[#6]:[#6]2:[#6](:[#7]:1):[#7]:[#6](:[#6](:[#6]:2)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#6,#7,#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17,#6] ---------------- Bioorg. Med. Chem. Lett., 17, 6299, 2007 Mean nAts 27.4, mcs nAts: 22 [#6]-[#6]1:[#6](-[#6](-[#6])(-[#6])-[#6]):[#16]:[#6](:[#7]:1-[#6]-[#6])=[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#35,#6,#8] ---------------- Bioorg. Med. Chem. Lett., 22, 547, 2012 Mean nAts 32.2, mcs nAts: 24 [#6]-[#6](-[#6])(-[#6])-[#6]1:[#7]:[#6]2:[#6]:[#6](-[#16](=,-[#8,#6])(=[#8])-,=[#6,#8]):[#6]:[#6]:[#6]:2:[#7]:1-[#6]-[#6]1-[#6]-[#6]-[#7,#8,#16]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 20, 608, 2010 Mean nAts 34.9, mcs nAts: 21 [#8,#6,#7]=,-[#16](=[#8])(-,=[#7,#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#17] ---------------- Bioorg. Med. Chem. Lett., 15, 645, 2005 Mean nAts 32.1, mcs nAts: 23 [#6,#7]-[#7,#6,#8]-[#6,#8]-[#6]1:[#6,#7]:[#6](-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#17,#7,#9]):[#6](:[#7,#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#6,#8,#9] ---------------- J. Med. Chem., 52, 3001, 2009 Mean nAts 24.0, mcs nAts: 22 [#6]-[#6]-,=[#6]-[#6]-[#6]-,=[#6]-[#6]-,=[#6]-,=[#6]-[#6]-[#6]-,=[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-1-[#8] ---------------- J. Med. Chem., 48, 7343, 2005 Mean nAts 30.5, mcs nAts: 16 [#6,#8]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7,#6]-[#6] ---------------- Bioorg. Med. Chem., 16, 7510, 2008 Mean nAts 29.9, mcs nAts: 24 [#6](-[#7,#6]-[#6,#7]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 20, 1448, 2010 Mean nAts 31.9, mcs nAts: 27 [#6,#8]-,=[#6](=,-[#8,#6])-[#6]1:[#8]:[#6]2:[#7]:[#6](-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3-[#17]):[#6](:[#6]:[#6]:2:[#6]:1-[#7])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17] ---------------- Bioorg. Med. Chem. Lett., 20, 1278, 2010 Mean nAts 30.6, mcs nAts: 23 [#7,#6,#8]-,=[#6,#16]-[#6]1-[#6]-[#6]-[#6](-[#7](-[#6]-1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#17])-[#17] ---------------- Bioorg. Med. Chem. Lett., 15, 4794, 2005 Mean nAts 30.8, mcs nAts: 26 [#6]-[#7]=,-[#6](-,=[#7]-[#16](=,-[#8,#7])(=[#8])-,=[#7,#6,#8])-[#7]1-[#6]-[#6](-[#6]2:[#6]:[#6]:[#6]:[#6,#7]:[#6]:2)-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17] ---------------- Bioorg. Med. Chem. Lett., 17, 2706, 2007 Mean nAts 29.7, mcs nAts: 27 [#8]=[#6](-[#7]-[#6,#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6]1:[#6,#7]:[#7,#6](-[#6]2:,-[#6]:,-[#6]:,-[#6](:,-[#6]:,-[#6]:,-2)-[#17,#6,#8,#9,#35]):[#6,#7](:[#7,#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 17, 3652, 2007 Mean nAts 24.7, mcs nAts: 21 [#6]-[#6,#7,#8]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#8,#6,#7])-[#6]1:[#6]:[#6]:[#6]:[#7,#6]:[#6]:1 ---------------- J. Med. Chem., 51, 5397, 2008 Mean nAts 34.0, mcs nAts: 26 [#6]-[#6]#,-,=[#6]-[#6]1:[#6]:[#6]:[#6](:[#16]:1)-[#6]1:[#6](-[#6]):[#6](-[#6](=[#8])-[#7]-[#6,#7]):[#7]:[#7]:1-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#17])-[#17] ---------------- J. Med. Chem., 48, 7486, 2005 Mean nAts 26.7, mcs nAts: 15 [#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#35,#53])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#35,#53] ---------------- Bioorg. Med. Chem. Lett., 21, 182, 2011 Mean nAts 27.3, mcs nAts: 25 [#35,#6,#8,#17]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]1:[#6]:[#7]:[#6](:[#7]:1)-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]-[#7]1-[#6]-[#6]-[#8,#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 19, 5195, 2009 Mean nAts 34.2, mcs nAts: 27 [#6]-[#6](-[#7]-[#6](=[#8])-[#6](-[#6])(-[#6])-[#7,#8]-[#6])-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]#[#7] ---------------- J. Med. Chem., 53, 1338, 2010 Mean nAts 37.4, mcs nAts: 23 [#7,#8]-,=[#6](=,-[#7]-[#16,#6]-,=[#6,#8])-[#7,#6]1-,:[#6,#7]-,:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-,:[#6,#7](=,:[#7,#6]-,:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17] ---------------- Bioorg. Med. Chem., 17, 5549, 2009 Mean nAts 31.5, mcs nAts: 22 [#6]-[#6]1:[#6](-[#6](=[#8])-[#7]-[#6]):[#7]:[#7](:[#6]:1-[#7]1:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9,#17] ---------------- Bioorg. Med. Chem. Lett., 20, 26, 2010 Mean nAts 34.1, mcs nAts: 25 [#7,#8]-,=[#6](=,-[#8,#7])-[#6]1:[#7]:[#7](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#17]):[#6](:[#6]:1-[#6]-[#6]#[#7])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17] ---------------- Bioorg. Med. Chem. Lett., 18, 3695, 2008 Mean nAts 32.6, mcs nAts: 26 [#6]-[#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]1:[#7]:[#6]2:[#6]:[#6](-[#6,#7](=,-[#8,#6])-[#7,#6](-,=[#6,#8])-[#6,#7]):[#6]:[#6]:[#6]:2:[#7]:1-[#6]-[#6] ---------------- Bioorg. Med. Chem. Lett., 19, 309, 2009 Mean nAts 26.8, mcs nAts: 17 [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#16](=[#8])(=[#8])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#7,#6] ---------------- Bioorg. Med. Chem. Lett., 17, 3925, 2007 Mean nAts 25.1, mcs nAts: 22 [#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]=[#6]1-[#16]-[#6]-[#6]2(-[#6]-[#7]-1-[#6](=[#16])-[#16]-[#6])-[#6]-[#6]-[#6]-[#6]-[#6]-2 ---------------- Bioorg. Med. Chem. Lett., 18, 2830, 2008 Mean nAts 27.5, mcs nAts: 20 [#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#16](=[#8])(=[#8])-[#7]1-[#6]-[#6]-[#6,#8]-[#6]-[#6]-1)-[#35,#6] ---------------- Bioorg. Med. Chem. Lett., 20, 453, 2010 Mean nAts 35.5, mcs nAts: 25 [#7]#,-,=[#6]-[#6]-[#6]1:[#6](-[#6](=,-[#8,#7])-,=[#7,#8]):[#7]:[#7](:[#6]:1-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Carbonic anhydrase IX Homo sapiens 24 papers ---------------- Bioorg. Med. Chem. Lett., 17, 4201, 2007 Mean nAts 18.1, mcs nAts: 8 [#6,#8]1:,-[#6]:,-[#6,#16]:,-[#6]:,-[#6,#16]:,-[#6,#7]:,-1-[#16,#6,#7,#8]=,-[#8,#6,#7] ---------------- J. Med. Chem., 52, 6421, 2009 Mean nAts 24.7, mcs nAts: 8 [#7,#8]-[#16,#6]-[#6]1-[#8]-[#6]-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 21, 4447, 2011 Mean nAts 21.9, mcs nAts: 14 [#6]-[#6]1-[#8]-[#6](-[#7]-[#16](-[#7])(=[#8])=[#8])-[#6]-[#6](-[#6]-1-[#8])-[#8] ---------------- J. Med. Chem., 52, 646, 2009 Mean nAts 15.9, mcs nAts: 8 [#6,#8]1:,-[#6]:,-[#6,#7,#16]:,-[#6]:,-[#6,#7,#16]:,-[#6,#7]:,-1-[#16,#6,#7,#8]=,-[#8,#6,#7] ---------------- Bioorg. Med. Chem., 19, 1381, 2011 Mean nAts 10.7, mcs nAts: 8 [#6,#8]-,=[#8,#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Eur. J. Med. Chem., 46, 4403, 2011 Mean nAts 18.5, mcs nAts: 10 [#7]-[#16](=[#8])(=[#8])-[#6]1:,=[#6]:,-[#6,#7]:,=[#6]:,-[#6,#7]:,-[#6]:,-1 ---------------- Bioorg. Med. Chem. Lett., 15, 5192, 2005 Mean nAts 16.4, mcs nAts: 11 [#7]-[#16](=[#8])(=[#8])-[#8,#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 48, 5721, 2005 Mean nAts 24.9, mcs nAts: 10 [#6]1:[#6]:[#6](-[#16,#6](=,-[#8,#7])=[#8]):[#6]:[#6]:[#6]:1-[#8,#6,#7,#9,#16] ---------------- Bioorg. Med. Chem. Lett., 15, 367, 2005 Mean nAts 19.7, mcs nAts: 8 [#6,#7,#8,#16]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#6]:,-[#6]:,-1)-[#16,#6,#7,#8]-[#7,#6] ---------------- Bioorg. Med. Chem. Lett., 15, 3828, 2005 Mean nAts 14.8, mcs nAts: 8 [#6,#8]1:,-[#6]:,-[#6,#7,#16]:,-[#6]:,-[#6,#7,#16]:,-[#6,#7]:,-1-[#16,#6,#7,#8]=,-[#8,#6,#7] ---------------- J. Med. Chem., 50, 1651, 2007 Mean nAts 26.2, mcs nAts: 9 [#7,#6,#8]=,-[#7,#6,#8,#16]-[#6]1:,-[#6,#8]:,-[#6,#7,#8]:,-[#6,#16](:,-[#6]:,-[#6]:,-1)-,=[#16,#7,#8,#17] ---------------- Bioorg. Med. Chem. Lett., 15, 3096, 2005 Mean nAts 23.6, mcs nAts: 11 [#7,#9]-[#16,#6](=,-[#8,#9])(=,-[#8,#9])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#6,#7,#16] ---------------- J. Med. Chem., 50, 381, 2007 Mean nAts 15.5, mcs nAts: 8 [#6,#7,#16]1:,-[#6,#7]:,-[#6,#7,#8]:,-[#6](:,-[#6]:,-[#6]:,-1)-[#16,#6,#7,#8]-,=[#7,#6,#8] ---------------- Bioorg. Med. Chem. Lett., 14, 5427, 2004 Mean nAts 19.4, mcs nAts: 11 [#7,#6,#16,#17]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-,=[#7,#8])(=[#8])=,-[#8,#7] ---------------- Bioorg. Med. Chem. Lett., 17, 1538, 2007 Mean nAts 25.9, mcs nAts: 8 [#7,#6]-[#16,#6,#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 21, 2975, 2011 Mean nAts 27.5, mcs nAts: 11 [#7,#6,#17]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-,=[#7,#8])(=[#8])=,-[#8,#7] ---------------- J. Med. Chem., 54, 1896, 2011 Mean nAts 23.0, mcs nAts: 20 [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 18, 7392, 2010 Mean nAts 36.3, mcs nAts: 28 [#6]-[#6]1:[#6](-[#6](=[#8])-[#7]-[#6]-[#6]-[#7,#6]):[#6]:[#6](:[#7]:1-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 17, 3659, 2009 Mean nAts 25.1, mcs nAts: 24 [#6]-[#8]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]-[#6]-2)-[#16](-[#7])(=[#8])=[#8] ---------------- Eur. J. Med. Chem., 45, 3656, 2010 Mean nAts 19.6, mcs nAts: 10 [#7,#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#16](-,=[#7,#8])(=[#8])=,-[#8,#7] ---------------- J. Med. Chem., 48, 4834, 2005 Mean nAts 29.3, mcs nAts: 10 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-,=[#7,#8])(=[#8])=,-[#8,#7] ---------------- Bioorg. Med. Chem. Lett., 18, 2567, 2008 Mean nAts 19.6, mcs nAts: 8 [#7,#6,#9]-[#16,#6,#7,#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 17, 553, 2009 Mean nAts 21.8, mcs nAts: 10 [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 19, 2931, 2009 Mean nAts 32.0, mcs nAts: 23 [#7]-[#7]-[#6](=[#8])-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Glucocorticoid receptor Homo sapiens 6 papers ---------------- Bioorg. Med. Chem. Lett., 21, 168, 2011 Mean nAts 26.0, mcs nAts: 25 [#6]-[#6]1:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]3:[#6]:2:[#7]:[#6]:[#6]:3):[#6](:[#6]2:[#6]:1-[#7]-[#6](-[#6])(-[#6])-[#6](-[#6]-2-[#6])-,=[#8])-[#17] ---------------- Bioorg. Med. Chem. Lett., 17, 2531, 2007 Mean nAts 37.9, mcs nAts: 32 [#6]-[#6]#[#6]-[#6]1(-[#8])-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6](-[#6]1-[#6]-2-[#8,#6]-[#6]-[#6]2-[#6]=1-[#6]-[#6]-[#6](-[#6]=2)=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7](-[#6])-[#6])-[#6] ---------------- J. Med. Chem., 53, 6681, 2010 Mean nAts 29.8, mcs nAts: 27 [#6]-[#6](-[#6])(-[#6]-[#6](-[#8])(-[#6]-[#6]1:[#6]:[#6]2:[#6,#7]:[#6,#7]:[#7,#6]:[#6]:[#6]:2:[#7,#16]:1)-[#6](-[#9])(-[#9])-[#9])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#9,#6,#17] ---------------- J. Med. Chem., 44, 2879, 2001 Mean nAts 31.3, mcs nAts: 30 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1-[#6]1:[#6]:[#6]:[#6]3:[#6](:[#6]:1-[#6](-[#8]-2)-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#9,#6,#8,#17,#35])-[#6](-[#6])=[#6]-[#6](-[#7]-3)(-[#6])-[#6] ---------------- Bioorg. Med. Chem. Lett., 17, 3354, 2007 Mean nAts 30.1, mcs nAts: 17 [#6]-[#6]1-[#6]-[#6]2:[#6]:[#7]:[#7](:[#6]:2-[#6]=[#6]-1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9] ---------------- Bioorg. Med. Chem. Lett., 16, 6086, 2006 Mean nAts 33.4, mcs nAts: 31 [#6]-[#6]#[#6]-[#6]1(-[#8])-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6](-[#6]1-[#6]-2-[#6]-[#6]-[#6]2-[#6]=1-[#6]-[#6]-[#6](-[#6]=2)=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16,#7,#8]-[#6])-[#6] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Dopamine D4 receptor Homo sapiens 4 papers ---------------- Bioorg. Med. Chem. Lett., 14, 4847, 2004 Mean nAts 27.3, mcs nAts: 21 [#8]=[#6](-[#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 43, 4563, 2000 Mean nAts 25.0, mcs nAts: 24 [#7]#[#6]-[#6](:[#6]:[#6]:[#6]1:[#6,#7]:[#6](-[#6]-[#7]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7,#6]:[#6,#7]:1):[#6] ---------------- Bioorg. Med. Chem. Lett., 9, 585, 1999 Mean nAts 23.4, mcs nAts: 11 [#6]1:[#6](:[#6,#7]:[#6]:[#6]:[#7,#6])-,:[#6,#7]:[#7,#6]:[#6]:1-[#6]-[#7,#6] ---------------- Bioorg. Med. Chem. Lett., 15, 5253, 2005 Mean nAts 28.4, mcs nAts: 21 [#8]=[#6](-[#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Beta-secretase 1 Homo sapiens 6 papers ---------------- Bioorg. Med. Chem. Lett., 18, 414, 2008 Mean nAts 41.7, mcs nAts: 32 [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6](-[#6]):[#6]:[#6](:[#6]:1)-[#6](=[#8])-[#7]-[#6](-[#6]-[#6]1:[#6]:[#6](-[#9]):[#6]:[#6](:[#6]:1)-[#9])-[#6](-[#8,#6])-[#6,#8] ---------------- Bioorg. Med. Chem. Lett., 16, 3635, 2006 Mean nAts 44.2, mcs nAts: 37 [#6]-[#6](-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6](-[#6](=[#8])-[#7]-[#6](-[#6]-[#7,#8])-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6](:[#6]:1)-[#7](-[#6])-[#16](-[#6])(=[#8])=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9] ---------------- Bioorg. Med. Chem. Lett., 20, 603, 2010 Mean nAts 41.9, mcs nAts: 38 [#6,#7]-[#6]1:[#6]:[#6]2:[#6]:[#6](:[#7,#6]:1)-[#8,#7]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6]1:[#6]:[#6](-[#6]-[#6](-[#7]-[#6]-2=[#8])-[#6](-[#8])-[#6]-[#7]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6](:[#6]:2)-[#6](-[#6])-[#6]):[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 51, 3313, 2008 Mean nAts 41.6, mcs nAts: 22 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#8])-[#6]-[#7]-[#6] ---------------- Bioorg. Med. Chem., 18, 630, 2010 Mean nAts 27.7, mcs nAts: 26 [#6]-[#7]1-[#6](-[#7])=[#7]-[#6](-[#6]-1=[#8])(-[#6]1:[#6]:[#6]:[#7,#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]1:[#6]:[#6,#7]:[#6]:[#7,#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 20, 1885, 2010 Mean nAts 38.2, mcs nAts: 25 [#6]-[#6](-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6](-[#6]):[#6]:[#6](:[#6]:1)-[#7](-[#6])-[#16](-[#6])(=[#8])=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Acetylcholinesterase Homo sapiens 8 papers ---------------- J. Med. Chem., 51, 7308, 2008 Mean nAts 42.1, mcs nAts: 18 [#6]-[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-,=[#7,#8])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6] ---------------- J. Med. Chem., 51, 3588, 2008 Mean nAts 32.9, mcs nAts: 22 [#6]-[#8]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6](-[#6]-2)-[#6]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6] ---------------- Bioorg. Med. Chem., 15, 575, 2007 Mean nAts 32.4, mcs nAts: 22 [#7,#6](-[#6]-[#6]-[#6]-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#8]:[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:2=[#8])-[#6,#7]-[#6,#7] ---------------- J. Med. Chem., 37, 1996, 1994 Mean nAts 23.5, mcs nAts: 17 [#6]-[#6]-[#6]-[#6]-[#7]-[#6](=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#6]-[#6]-[#6,#7]-2 ---------------- Bioorg. Med. Chem. Lett., 21, 2505, 2011 Mean nAts 27.4, mcs nAts: 10 [#6]1:[#6]:[#6]:[#6]:[#6]:[#7,#6]:1-[#6,#7]-[#6,#7]-,=[#6]-,=[#7,#6] ---------------- J. Med. Chem., 49, 7540, 2006 Mean nAts 36.8, mcs nAts: 23 [#6,#7]-[#6,#7]-[#7,#6]-[#6,#7]-[#6]-[#6](=[#8])-[#7]-[#7]-[#6]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7,#6]:[#6]2:[#6]:1-[#6]-[#6]-[#6]-[#6]-2 ---------------- Bioorg. Med. Chem. Lett., 5, 2077, 1995 Mean nAts 31.1, mcs nAts: 25 [#6,#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#6]1(-[#6])-[#6]-[#6]-[#7](-[#6]-1-[#7]-2-[#6])-[#6] ---------------- J. Med. Chem., 52, 2724, 2009 Mean nAts 28.4, mcs nAts: 27 [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1=[#6](-[#6])-[#7]-[#6]2:[#6](-[#6]-1-[#6]1:[#6]:[#6]:[#6,#7]:[#7,#6]:[#6]:1):[#6](:[#6]1:[#6](:[#7]:2)-[#6]-[#6]-[#6]-[#6]-1)-[#7] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* HERG Homo sapiens 32 papers ---------------- J. Med. Chem., 52, 3385, 2009 Mean nAts 28.0, mcs nAts: 27 [#7,#6]#,-[#6,#8]-[#6]1:[#6]:[#6]:[#7,#6]:[#6](:[#6,#7]:1)-[#6]1=[#7]-[#6](-[#6]2:[#6]:[#6]:[#6](:[#6,#7]:[#6]:2)-[#9,#8])(-[#6]2:[#6]:[#6]:[#6](:[#6,#7]:[#6]:2)-[#9])-[#6]-[#7]-1 ---------------- Bioorg. Med. Chem. Lett., 20, 6538, 2010 Mean nAts 25.6, mcs nAts: 21 [#7,#6]-[#6]1:[#7]:[#6]2:[#6](:[#8]:1):[#6]:[#6]:[#6]:[#6]:2-[#6](=[#8])-[#7]-[#6]1-[#6]-[#7,#6](-[#6]-[#6])-[#6,#7]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 21, 6042, 2011 Mean nAts 35.5, mcs nAts: 29 [#8,#6]-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]1-[#6]-[#6](-[#6]-1)-[#7]-[#6](=[#8])-[#6]-[#7]-[#6]1:,=[#7]:,-[#7,#6,#8]:,-[#6]2:[#6]:,-1:[#6]:[#6](:[#6]:[#6]:2)-[#6](-[#9])(-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 20, 7116, 2010 Mean nAts 29.1, mcs nAts: 25 [#6]-[#6](-[#6])-[#16](=[#8])(=[#8])-[#7]-[#6]1-[#6]-[#7](-[#6])-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#7,#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 21, 5910, 2011 Mean nAts 33.7, mcs nAts: 20 [#6,#8]-,=[#6](=,-[#8,#6])-[#7]-[#6]-[#6]1(-[#6]#,-[#7,#8])-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:,=[#6]:,-[#6]:[#6]:,-[#6,#8]:,-[#6]:,-1 ---------------- Bioorg. Med. Chem. Lett., 20, 3636, 2010 Mean nAts 23.3, mcs nAts: 23 [#6]-[#7]1-[#6]-[#6]2-[#6]-[#6]-1-[#6]-[#7]-2-[#6]1:[#6,#7]:[#6,#7]:[#6](:[#6,#7]:[#7]:1)-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6,#7]:[#6,#7]:[#7,#6,#8,#16]:2 ---------------- Bioorg. Med. Chem. Lett., 21, 4083, 2011 Mean nAts 29.9, mcs nAts: 26 [#6]-[#8]-[#6]1:[#6]:[#6](-[#6]2:[#6]:[#7](-[#6]-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#7]:[#7]:2):[#6]:[#6]:[#6]:1-[#7]1:[#6]:[#7]:[#6](:[#6]:1)-[#6] ---------------- Bioorg. Med. Chem. Lett., 19, 4579, 2009 Mean nAts 23.9, mcs nAts: 16 [#16,#6,#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7]-[#6]-1)-[#6] ---------------- Bioorg. Med. Chem. Lett., 21, 3399, 2011 Mean nAts 22.0, mcs nAts: 18 [#6]-[#8]-[#6]1:[#6]:[#6](-[#9]):[#6]:[#6]:[#6]:1-[#6]1:[#6,#7]:[#7,#6]:[#6]:[#6](:[#6,#7]:1)-[#6,#7]-[#7,#6]-[#6] ---------------- J. Med. Chem., 52, 4266, 2009 Mean nAts 28.9, mcs nAts: 8 [#6,#7,#8]-,=,#[#6,#7,#8,#16]-[#7,#6]1-,:[#6]-,:[#6]-,:[#6,#7,#16]:,-[#6]-,:[#6]-,:1 ---------------- Bioorg. Med. Chem. Lett., 21, 3976, 2011 Mean nAts 38.7, mcs nAts: 32 [#8]=[#6](-[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]-1(-[#8])-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#9])-[#9])-[#7](-[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#9,#17,#35])-[#6]1-[#6]-[#6]-1 ---------------- J. Med. Chem., 54, 4752, 2011 Mean nAts 30.0, mcs nAts: 25 [#7](-[#6]-[#6]-[#6]1:[#6]:[#7]:[#6,#7]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]=[#6]-[#6](=[#8])-[#7]-[#8] ---------------- Bioorg. Med. Chem. Lett., 21, 3970, 2011 Mean nAts 37.5, mcs nAts: 22 [#6]-[#6]-[#7](-[#6](=[#8])-[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#7](:[#6](:[#6]:1)=[#8])-[#6])-[#6]1-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 21, 7496, 2011 Mean nAts 37.8, mcs nAts: 34 [#6]-[#6](-[#7]-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]1:,-[#6]:,-[#7]:,-[#6]2:[#6]:,-1:[#6,#7]:[#6,#7]:[#6]:[#6,#7]:2)-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 53, 4028, 2010 Mean nAts 35.5, mcs nAts: 31 [#6,#8]-,=[#6](=,-[#8,#6])-,=[#7]-[#6]1-[#6]-[#6](-[#6])(-[#6])-[#8]-[#6]2:[#6]-1:[#6]:[#6](:[#6](:[#7]:2)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#17,#6])-[#17])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17] ---------------- Bioorg. Med. Chem. Lett., 20, 2629, 2010 Mean nAts 22.9, mcs nAts: 21 [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1=[#6](-[#6]-[#6]2:[#6,#7]:[#7,#6]:[#6]:[#6,#7]:[#7,#6]:2)-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 21, 7399, 2011 Mean nAts 36.8, mcs nAts: 20 [#8]=[#6](-[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]-1)-[#7](-[#6]-[#6](:[#6]:[#6]-[#17,#6]):[#6]:[#6]:[#6])-[#6]1-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 21, 2626, 2011 Mean nAts 35.2, mcs nAts: 34 [#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]2:[#6,#7]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6,#7]:[#7,#6]:2)-[#6]-[#6]-[#6](-[#6]-1)-[#7]-[#6]1-[#6]-[#6]-[#8]-[#6]-[#6]-1-[#8,#6] ---------------- J. Med. Chem., 51, 6471, 2008 Mean nAts 26.6, mcs nAts: 19 [#6]-[#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#17,#6] ---------------- Bioorg. Med. Chem. Lett., 21, 773, 2011 Mean nAts 30.2, mcs nAts: 23 [#6]-[#8]-[#6]1:[#6]:[#6](-[#6]=[#6]-[#6]2:[#7]:[#6](-,=[#7,#8]):[#6,#7]:[#6]:[#7]:2):[#6]:[#6]:[#6]:1-[#7]1:[#6]:[#7]:[#6](:[#6]:1)-[#6] ---------------- Bioorg. Med. Chem. Lett., 19, 4325, 2009 Mean nAts 27.4, mcs nAts: 25 [#6]-[#6]-[#7]-[#6]1:[#6]:[#6](-[#7]2-[#6]-[#6]-[#8]-[#6]-[#6]-2):[#6]:[#6](:[#7]:1)-[#6]-[#6,#16]-[#6]1:[#7]:[#6](-[#6]):[#6](:[#8,#16]:1)-[#6]-[#6] ---------------- Bioorg. Med. Chem. Lett., 22, 1464, 2012 Mean nAts 36.9, mcs nAts: 19 [#6]-[#6]#,=[#6]-[#6]-[#7]1:[#6]2:[#6](:[#6](:[#6]:1-[#7])-[#6]#[#7]):[#7]:[#6]:[#7](:[#6]:2=[#8])-[#6]-[#6] ---------------- Bioorg. Med. Chem. Lett., 16, 1197, 2006 Mean nAts 43.2, mcs nAts: 19 [#7,#6]-[#6]1(-[#6,#7]2:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-2)-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]1-[#6]-[#6]-[#6,#7]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 19, 4781, 2009 Mean nAts 40.0, mcs nAts: 34 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#6])-[#7]-[#6]1-[#6]-[#6]-[#6](-[#6](-[#6]-1)(-[#6])-[#6])-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6])-[#7,#6]1-,:[#6]-,:[#6]-,:[#6]-,:[#6,#7]-,:[#6]-,:1 ---------------- Bioorg. Med. Chem. Lett., 17, 1675, 2007 Mean nAts 34.6, mcs nAts: 19 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]1:[#7]:[#8]:[#6](:[#7]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 53, 4803, 2010 Mean nAts 31.8, mcs nAts: 30 [#6]1:[#6]:[#6,#7]:[#6](:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6,#7]:[#6]:[#6,#7]:1 ---------------- Bioorg. Med. Chem. Lett., 15, 3665, 2005 Mean nAts 27.0, mcs nAts: 25 [#8]=[#16](=[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 20, 5847, 2010 Mean nAts 26.1, mcs nAts: 20 [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6]1-[#6]-[#6]2-[#6]-[#6]-[#6](-[#6]-1)-[#7]-2-[#6]-[#6] ---------------- Bioorg. Med. Chem. Lett., 18, 489, 2008 Mean nAts 33.2, mcs nAts: 26 [#6]1-[#6]-[#6]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#7]:[#16]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 16, 5507, 2006 Mean nAts 38.0, mcs nAts: 15 [#6,#8]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#6]:,-[#6]:,-1)-[#6,#7](=,-[#8,#16])-[#7,#6]-[#6]1:,-[#6,#7]:,-[#6]:,-[#6]:,-[#6,#7]:,-[#6,#7]:,-1 ---------------- Bioorg. Med. Chem., 19, 883, 2011 Mean nAts 30.4, mcs nAts: 25 [#7]-[#6]-[#6]-[#7,#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#6]:[#6]:[#6](:[#6]:[#6]:1=[#8])-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 52, 4578, 2009 Mean nAts 29.4, mcs nAts: 29 [#6]-[#7]1-[#6](=[#8])-[#6]=[#6]-[#6]2(-[#6]-1-[#6]-[#6]-[#6]1-[#6]-2-[#6]-[#6]-[#6]2(-[#6]-1-[#6]-[#6](-[#6]-2-[#8])=,-[#6]-[#6]1:[#6]:[#7,#6]:[#6,#7]:[#7,#6]:[#6]:1)-[#6])-[#6] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 15 papers ---------------- Bioorg. Med. Chem., 18, 4405, 2010 Mean nAts 25.4, mcs nAts: 23 [#8]=[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9,#6])-[#6,#7]1-[#6]-[#6]-[#7,#6](-[#6]-[#6]-1)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 50, 149, 2007 Mean nAts 30.2, mcs nAts: 16 [#6,#7]-[#6]-[#6](=[#8])-[#7]-[#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)(-[#8,#9])-[#6]-3 ---------------- Bioorg. Med. Chem. Lett., 17, 527, 2007 Mean nAts 29.5, mcs nAts: 27 [#6]-[#6](-[#6])(-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)(-[#16](-,=[#7,#6,#8])(=[#8])=,-[#8,#6])-[#6]-3 ---------------- Bioorg. Med. Chem. Lett., 18, 3412, 2008 Mean nAts 22.6, mcs nAts: 18 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]1:[#7]:[#7]:[#6]2:[#7]:1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-2 ---------------- Bioorg. Med. Chem. Lett., 16, 5408, 2006 Mean nAts 29.4, mcs nAts: 13 [#6,#8]-,=[#6](-[#8,#7]-[#6]1:,-[#6]:,-[#6]:,-[#6](:,-[#6]:,-[#6,#7]:,-1)-[#17,#6])-[#6](=,-[#8,#6,#7])-,=[#7,#6,#8] ---------------- J. Med. Chem., 52, 5449, 2009 Mean nAts 33.1, mcs nAts: 28 [#6]-[#6]1-[#6]-[#7](-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2-[#6](-[#9])(-[#9])-[#9])-[#9])-[#6]-[#6]-[#7]-1-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#35,#6,#7,#8] ---------------- J. Med. Chem., 54, 6050, 2011 Mean nAts 30.3, mcs nAts: 15 [#6]-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#7](-[#6](-[#8]-1)=[#8])-[#6] ---------------- Bioorg. Med. Chem. Lett., 18, 3513, 2008 Mean nAts 27.4, mcs nAts: 21 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#7,#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 21, 435, 2011 Mean nAts 29.4, mcs nAts: 26 [#8]=[#6](-[#7]-[#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)-[#6]-3)-[#6]1-[#16,#6]-[#6]-[#6]-[#7]-1-[#6,#16](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 19, 3682, 2009 Mean nAts 23.0, mcs nAts: 10 [#7,#6]1-[#6]-,:[#6]-[#6]2(-[#6]-,=1)-[#6]-[#6]-[#6,#7]-[#6,#7]-,:[#6]-2 ---------------- Bioorg. Med. Chem. Lett., 21, 4146, 2011 Mean nAts 26.7, mcs nAts: 12 [#6,#7,#8,#16]-[#8,#6,#7]-[#6]1:[#6]:[#6]:[#6]:[#7]2:[#6]:1:[#7]:[#7]:[#6]:2-[#6] ---------------- Bioorg. Med. Chem. Lett., 19, 1446, 2009 Mean nAts 31.7, mcs nAts: 26 [#6]-[#6](-[#8])(-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8,#6])-[#7](-[#6]1-[#6]-[#6]-1)-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6,#8])-[#6](-[#9])(-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 19, 1522, 2009 Mean nAts 30.9, mcs nAts: 22 [#6]-[#6]1-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]-1-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#6])(-[#6,#8,#9])-[#6,#8,#9] ---------------- Bioorg. Med. Chem. Lett., 17, 750, 2007 Mean nAts 31.2, mcs nAts: 26 [#6]-[#6](-[#6])(-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)(-[#6](=,-[#8,#7])-,=[#8,#7])-[#6]-3 ---------------- Bioorg. Med. Chem. Lett., 17, 3421, 2007 Mean nAts 27.3, mcs nAts: 24 [#8]=[#6](-[#6]1:[#6,#7]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]1:,-[#6](=[#8]):,-[#7,#6,#8,#16]:,-[#6]2:[#6]:,-1:[#6]:[#6]:[#6]:[#6]:2 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Norepinephrine transporter Homo sapiens 22 papers ---------------- Bioorg. Med. Chem. Lett., 19, 5893, 2009 Mean nAts 21.5, mcs nAts: 14 [#6,#16]-[#7](-[#6]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6]:[#6]:[#6]:[#6]:2)-[#6,#16] ---------------- J. Med. Chem., 53, 4731, 2010 Mean nAts 18.2, mcs nAts: 16 [#6]-[#6]1-[#7]-[#6](-[#6])(-[#6])-[#6]-[#8]-[#6]-1(-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7,#6]:1 ---------------- Bioorg. Med. Chem. Lett., 18, 1795, 2008 Mean nAts 20.3, mcs nAts: 18 [#6]-[#7]-[#6]-[#6]1:[#6]:[#7]:[#6](:[#6]:[#6]:1-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6,#8,#16,#17])-[#6] ---------------- Bioorg. Med. Chem. Lett., 21, 1434, 2011 Mean nAts 19.3, mcs nAts: 15 [#6,#7]-[#6](-[#7,#6])-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 16, 4349, 2006 Mean nAts 22.2, mcs nAts: 16 [#17,#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6,#8]-[#6](-[#6,#7])-[#7,#6]1-,:[#6]-,:[#6,#7]-,:[#7,#6]-,:[#6]-,:[#6,#8]-,:1 ---------------- J. Med. Chem., 42, 3647, 1999 Mean nAts 31.8, mcs nAts: 23 [#7](-[#6]-,=[#6]-[#6,#7]-[#7,#6]-[#6,#7]-,=[#6,#8])-[#6]-[#6]-[#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 19, 4579, 2009 Mean nAts 22.5, mcs nAts: 16 [#6]-[#7](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#16,#6,#8,#17])-[#6]1-[#6]-[#6]-[#7]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 16, 1434, 2006 Mean nAts 24.1, mcs nAts: 20 [#6]-[#7]-[#6]1-[#6]-[#6]-[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#17])-[#17] ---------------- Bioorg. Med. Chem., 15, 4159, 2007 Mean nAts 19.8, mcs nAts: 12 [#6]1-,:[#6]-,:[#7,#6]-,:[#6]-,:[#6]-,:[#6]-,=,:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 49, 1766, 2006 Mean nAts 33.8, mcs nAts: 26 [#6](-[#6]-[#6,#8])-[#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 21, 865, 2011 Mean nAts 21.0, mcs nAts: 16 [#9,#6,#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]1:[#6,#7]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6] ---------------- J. Med. Chem., 53, 4511, 2010 Mean nAts 25.0, mcs nAts: 23 [#6]-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]1-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#7](-[#16]-1(=[#8])=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 45, 4097, 2002 Mean nAts 21.2, mcs nAts: 16 [#8]-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-[#7]-1 ---------------- J. Med. Chem., 53, 2204, 2010 Mean nAts 16.9, mcs nAts: 12 [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#17,#6,#7,#8,#9,#35])-[#7] ---------------- J. Med. Chem., 51, 4038, 2008 Mean nAts 22.8, mcs nAts: 16 [#7]-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#8])-[#6]-[#6]-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 18, 4355, 2008 Mean nAts 23.0, mcs nAts: 17 [#16,#6,#8,#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7](-[#6]1-[#6]-[#6]-[#7]-[#6]-1)-[#16,#6](=,-[#8,#6,#7])=,-[#8,#6,#7] ---------------- Bioorg. Med. Chem. Lett., 18, 4495, 2008 Mean nAts 21.7, mcs nAts: 12 [#6]-[#8]-[#6]1-,:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-,:[#6,#8,#16]-,:[#8,#6,#16]-,:[#6]-,:1 ---------------- J. Med. Chem., 53, 2051, 2010 Mean nAts 23.8, mcs nAts: 21 [#6]-[#7]-[#6]-[#6](-[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 16, 5695, 2006 Mean nAts 34.3, mcs nAts: 31 [#6]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]-[#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#6]1-[#6]-[#6](-[#6]-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#9])-[#6]-[#6]-[#7]-1-[#6] ---------------- Bioorg. Med. Chem. Lett., 20, 2809, 2010 Mean nAts 22.0, mcs nAts: 11 [#6]-[#6](-[#6]-[#7])-[#6]1(-[#8,#7])-[#6]-[#6]-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 17, 2022, 2007 Mean nAts 21.7, mcs nAts: 15 [#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#17,#6,#9])-[#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#7]-[#6]-1 ---------------- J. Med. Chem., 50, 3686, 2007 Mean nAts 28.9, mcs nAts: 27 [#6]-[#7]1-[#6]2-[#6]-[#6]-[#6]-1-[#6]-[#6](-[#6]-2-[#6]1:[#7]:[#6]:[#6](:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#6] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Cytochrome P450 2D6 Homo sapiens 5 papers ---------------- Bioorg. Med. Chem. Lett., 15, 2647, 2005 Mean nAts 30.7, mcs nAts: 24 [#6]-[#7](-[#6](=[#8])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 52, 5685, 2009 Mean nAts 28.1, mcs nAts: 21 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1=,-[#6]-[#6]2(-[#6]-[#6]-[#7,#6]-[#6,#7]-[#6]-2)-[#8]-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 15, 5114, 2005 Mean nAts 32.0, mcs nAts: 19 [#6]-[#7](-[#6](=,-[#8,#6])-,=[#6,#8])-[#6](-[#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 17, 2992, 2007 Mean nAts 38.1, mcs nAts: 34 [#6]-[#6](=[#8])-[#6]1:[#16]:[#6](-[#7]-[#6](=[#8])-[#7]-[#6]2-[#6]-[#6,#7,#8]-[#8,#6,#7]-[#6,#8]-[#6]-2-[#6]-[#7]2-[#6]-[#6]-[#6]-[#6](-[#6]-2)-[#6]-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#9]):[#7]:[#6]:1-[#6] ---------------- J. Med. Chem., 54, 5283, 2011 Mean nAts 17.8, mcs nAts: 11 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1-[#6]-[#6,#7]-[#7,#6]-[#6]-1 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Histamine H3 receptor Homo sapiens 23 papers ---------------- Bioorg. Med. Chem. Lett., 22, 186, 2012 Mean nAts 25.6, mcs nAts: 21 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#6]-[#6]-[#6]1(-[#8]-2)-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 20, 2359, 2010 Mean nAts 29.7, mcs nAts: 25 [#6,#16,#17,#35]-[#7,#6]1-,:[#6]-,:[#6]-,:[#6](-,:[#6]-,:[#6]-,:1)-[#7](-[#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#6]:,-[#6,#7]:,-1)-[#9,#6,#17,#35] ---------------- Bioorg. Med. Chem. Lett., 18, 5032, 2008 Mean nAts 32.7, mcs nAts: 27 [#7]-[#6]-[#6]-[#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#7]:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1)-[#9] ---------------- Bioorg. Med. Chem. Lett., 21, 5384, 2011 Mean nAts 27.7, mcs nAts: 23 [#8,#7]=,-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem., 17, 3037, 2009 Mean nAts 22.9, mcs nAts: 14 [#6]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#6]:,-[#6]:,-1)-[#6,#8]-[#6]-[#6]-[#8,#6]-[#6,#8]-[#6]-[#6,#8]-[#7,#6,#8] ---------------- Bioorg. Med. Chem. Lett., 20, 3295, 2010 Mean nAts 27.3, mcs nAts: 19 [#6,#7]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#7]:1):[#6]:[#6]:[#6](:[#6]:2)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1-[#6] ---------------- Bioorg. Med. Chem. Lett., 20, 4210, 2010 Mean nAts 26.3, mcs nAts: 16 [#8,#6,#7]=,-[#6](-[#6,#7]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#7,#6]:,-[#6,#7]:,-1)-[#8,#6,#16]-[#6]1:[#6]:[#6]:[#6]:[#6,#7]:[#6]:1)-,=[#7,#6,#8] ---------------- J. Med. Chem., 48, 6482, 2005 Mean nAts 26.8, mcs nAts: 19 [#6]-[#6]1-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]1:[#6]:[#6]2:[#6]:[#6](-[#7,#6]-[#6,#7]):[#6]:[#6]:[#6]:2:[#8]:1 ---------------- Bioorg. Med. Chem. Lett., 22, 1504, 2012 Mean nAts 25.4, mcs nAts: 21 [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#7,#6]:1)-[#6]1:,-[#6,#7]:,-[#6,#7]:,-[#6](:,-[#7,#6]:,-[#7,#6]:,=1)=[#8] ---------------- Bioorg. Med. Chem. Lett., 20, 6246, 2010 Mean nAts 22.2, mcs nAts: 20 [#6]1-[#6]-[#6](-[#8])(-[#6]-,=,#[#6]-[#6]2:[#6]:[#6]:[#6]:[#6](:[#6]:2):[#6,#7]:[#6]:[#6]:[#6,#7])-[#6](-[#6]-[#7]-1)-[#6] ---------------- Bioorg. Med. Chem. Lett., 17, 2566, 2007 Mean nAts 27.8, mcs nAts: 21 [#7]-[#6]-[#6]-[#6]-[#8]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#7]:1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7]-[#6]-2 ---------------- Bioorg. Med. Chem. Lett., 20, 5713, 2010 Mean nAts 27.5, mcs nAts: 19 [#6]-[#6](-[#6])-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6]:[#6]:[#7]:2 ---------------- J. Med. Chem., 51, 5423, 2008 Mean nAts 31.8, mcs nAts: 28 [#6,#8]-,=[#6,#16](=,-[#8,#6,#7])-[#7](-[#6])-[#6]1-[#6]-[#6]-[#6]2(-[#6](-[#6]-1)=[#6]-[#6]-[#6]1-[#6]-2-[#6]-[#6]-[#6]23-[#6]-1-[#6]-[#6]-[#6]-2-[#6](-[#7](-[#6]-3)-[#6])-[#6])-[#6] ---------------- Bioorg. Med. Chem. Lett., 20, 6226, 2010 Mean nAts 27.1, mcs nAts: 17 [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1):[#6,#7]:[#6]:[#7,#6,#16])-[#7]1-[#6]-[#6]-[#7,#6,#8]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 18, 5101, 2008 Mean nAts 26.8, mcs nAts: 18 [#6]-[#7](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6](=[#8])-[#7,#6]1-[#6]-[#6]-[#6,#7]:,-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 18, 39, 2008 Mean nAts 29.7, mcs nAts: 19 [#6]-[#7]-[#6]-[#6]1:[#6]:[#6](-[#6](=[#8])-[#7]):[#6]:[#6]:[#6]:1-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 17, 1047, 2007 Mean nAts 29.8, mcs nAts: 27 [#6]-[#7]1-[#6]-[#6]2:[#6]:[#6](-[#8]-[#6]-[#6]-[#6]-[#7]3-[#6]-[#6]-[#6,#8]-[#6]-[#6]-3):[#6]:[#6]:[#6]:2-[#6](-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 16, 3162, 2006 Mean nAts 25.2, mcs nAts: 19 [#8]=[#6](-[#6](:[#6,#8]:[#6]1:[#6]:[#6](-[#17,#6,#8]):[#6]:[#6]:[#6]:1):[#8,#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1-[#6]-[#7] ---------------- Bioorg. Med. Chem. Lett., 17, 3130, 2007 Mean nAts 30.2, mcs nAts: 21 [#6]-[#7](-[#6])-[#6]-[#6]-[#6](-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8,#6]-,#[#6,#7] ---------------- Bioorg. Med. Chem. Lett., 21, 6126, 2011 Mean nAts 28.8, mcs nAts: 19 [#7]-[#6]-[#6]-[#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:,-[#6]:,-[#6]:,-[#6](:,-[#7](:,-[#7]:,=1)-[#6])=[#8] ---------------- Bioorg. Med. Chem., 18, 5441, 2010 Mean nAts 20.1, mcs nAts: 18 [#6,#7]1:[#7,#6]:[#6](-[#6]-[#6]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]2:[#6]:[#6]:[#6]:[#6,#7]:[#6]:2):[#6,#7]:[#7,#6]:1 ---------------- Bioorg. Med. Chem. Lett., 19, 4232, 2009 Mean nAts 29.2, mcs nAts: 26 [#6]-[#6]1=,-[#6](-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6]-[#6]-[#6]-[#7]2-[#6]-[#6]-[#6]-[#6]-2)-[#8]-[#6]2:[#6](-[#16]-1):[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 17, 1443, 2007 Mean nAts 25.7, mcs nAts: 21 [#7,#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6]:[#6]:[#6](:[#6]:2)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]#[#7] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Beta-2 adrenergic receptor Homo sapiens 14 papers ---------------- J. Med. Chem., 53, 3675, 2010 Mean nAts 27.5, mcs nAts: 12 [#6]-[#7]-[#6]-[#6](-[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8] ---------------- Bioorg. Med. Chem. Lett., 21, 1354, 2011 Mean nAts 41.6, mcs nAts: 15 [#6]1:[#6]:[#6](-[#6](-[#8])-[#6]-[#7]-[#6]-[#6]-[#6]-[#6,#7]):[#6]:[#6]:[#6]:1-[#8] ---------------- Bioorg. Med. Chem., 18, 728, 2010 Mean nAts 24.7, mcs nAts: 21 [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6](-[#8])-[#6]1:[#6]:[#6](-[#8]):[#6]:[#6](:[#6]:1)-[#8] ---------------- Bioorg. Med. Chem. Lett., 17, 4290, 2007 Mean nAts 35.2, mcs nAts: 27 [#8,#17]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#6]-[#6])-[#7]-[#6]-[#6](-[#8])-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#7]-[#16](-[#6])(=[#8])=[#8])-[#8] ---------------- Bioorg. Med. Chem. Lett., 15, 1061, 2005 Mean nAts 34.1, mcs nAts: 30 [#6,#8]-,=[#6,#16]-[#7,#8]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#8])-[#6]-[#7]-[#6](-[#6])-[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2-[#8]-[#16](-[#6])(=[#8])=[#8] ---------------- J. Med. Chem., 44, 1456, 2001 Mean nAts 35.9, mcs nAts: 30 [#6]-[#16](=[#8])(=[#8])-[#7]-[#6]1:[#6]:[#6](-[#6](-[#8])-[#6]-[#7]-[#6]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#6,#7]-,=[#7,#6,#8]):[#6]:[#6]:[#6]:1-[#8] ---------------- Bioorg. Med. Chem. Lett., 19, 5237, 2009 Mean nAts 37.0, mcs nAts: 32 [#6]-[#6](-[#6])(-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]-[#7])-[#7]-[#6]-[#6](-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1-[#8]-[#6]-[#6](-[#7]-2)=[#8] ---------------- Bioorg. Med. Chem. Lett., 14, 5959, 2004 Mean nAts 38.4, mcs nAts: 34 [#6,#8]-,=[#6,#16]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6]:[#6]:2-[#6]-[#6](-[#6])-[#7]-[#6]-[#6](-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1 ---------------- J. Med. Chem., 50, 2903, 2007 Mean nAts 22.6, mcs nAts: 21 [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6](-[#8])-[#6]1:[#6]:[#6](-[#8]):[#6]:[#6](:[#6]:1)-[#8] ---------------- Bioorg. Med. Chem. Lett., 20, 1410, 2010 Mean nAts 28.4, mcs nAts: 26 [#6]-[#6](-[#6])(-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6](-[#8])-[#6]1:[#6]:[#6](-[#8]):[#6]:[#6]2:[#6]:1-[#8]-[#6]-[#6](-[#7]-2)=[#8] ---------------- Bioorg. Med. Chem. Lett., 19, 6640, 2009 Mean nAts 27.7, mcs nAts: 21 [#6]-[#6](-[#6])(-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6](-[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8] ---------------- Bioorg. Med. Chem. Lett., 20, 1895, 2010 Mean nAts 33.5, mcs nAts: 22 [#6,#8]-,=[#6,#16](=,-[#8,#6])-[#7]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#7]-[#6]-[#6](-[#8])-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1 ---------------- Bioorg. Med. Chem., 17, 5510, 2009 Mean nAts 30.6, mcs nAts: 24 [#8,#7,#16]=,-[#6,#16](-[#7]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#7]-[#6]-[#6](-[#8])-[#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-,=[#6,#7,#8,#16] ---------------- Bioorg. Med. Chem. Lett., 20, 6108, 2010 Mean nAts 34.1, mcs nAts: 28 [#6]-[#6]1:[#6]:[#16]:[#6]2:[#6]:1:[#6](:[#7]:[#6]:[#7]:2)-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-[#6]-[#6](-[#8])-[#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Serotonin 2c (5-HT2c) receptor Homo sapiens 15 papers ---------------- Bioorg. Med. Chem. Lett., 18, 3844, 2008 Mean nAts 26.6, mcs nAts: 25 [#8]=[#6,#16](-[#7]-[#6]1:[#6]:[#6]:[#6](:[#7]:[#6]:1)-[#8]-[#6]1:[#6]:[#6,#7]:[#6]:[#7,#6]:[#6]:1)-[#6,#7]1:,-[#6]:,-[#7,#6,#8,#16]:,-[#6]2:[#6]:,-1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 16, 4130, 2006 Mean nAts 14.9, mcs nAts: 14 [#6]-[#6](-[#6]1:[#6]:[#6](-[#17,#6,#35]):[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#7,#6]-[#6,#7]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 22, 347, 2012 Mean nAts 20.2, mcs nAts: 18 [#6]-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 14, 2367, 2004 Mean nAts 15.3, mcs nAts: 13 [#6]-[#6](-[#7])-[#6]-[#7]1-,:[#6]-,:[#6]-,:[#6]2:[#6]-,:1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 15, 4555, 2005 Mean nAts 17.2, mcs nAts: 13 [#6,#7]-[#7,#6]-[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#8,#9] ---------------- Bioorg. Med. Chem. Lett., 16, 677, 2006 Mean nAts 20.4, mcs nAts: 17 [#6,#7]-[#6](-[#7,#6])-[#6]-[#7]1:[#6]:[#6]:[#6]2:[#6]:1:[#6]1:[#6,#7]:[#6,#7]:[#7,#6]:[#6,#7]:[#6]:1:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 19, 5346, 2009 Mean nAts 24.4, mcs nAts: 14 [#7,#6]1:[#6](=,-[#8,#6]):[#6,#7]:[#6](:[#7,#6]:[#6]:1-,=[#6,#8])-[#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 16, 1207, 2006 Mean nAts 16.4, mcs nAts: 15 [#6]-[#6]1-[#6]-[#7]-[#6]-[#6]2-[#7]-1-[#6]1:[#7,#6]:[#6](:[#6]:[#6]:[#6]:1-[#6]-2)-[#17,#6,#8,#35] ---------------- J. Med. Chem., 50, 1365, 2007 Mean nAts 18.3, mcs nAts: 15 [#8]=[#6]1-[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2-[#8,#6,#9,#16,#17])-[#6]2-[#7]-1-[#6]-[#6]-[#7]-[#6]-2 ---------------- Bioorg. Med. Chem., 18, 1665, 2010 Mean nAts 34.8, mcs nAts: 27 [#8]=[#16](=[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6] ---------------- Bioorg. Med. Chem. Lett., 15, 3665, 2005 Mean nAts 27.0, mcs nAts: 25 [#8]=[#16](=[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 17, 2643, 2007 Mean nAts 25.5, mcs nAts: 23 [#8]-,=[#16](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#7,#6]:,-[#6]:,-1)-[#6]=,-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9] ---------------- Bioorg. Med. Chem. Lett., 15, 1467, 2005 Mean nAts 14.5, mcs nAts: 13 [#6]-[#6](-[#6]-[#7]-[#6]-[#6])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#17,#6,#8,#9,#35,#53] ---------------- Bioorg. Med. Chem. Lett., 20, 1128, 2010 Mean nAts 16.2, mcs nAts: 11 [#8,#6]=,-[#6]1-,:[#7,#6]-,:[#6]-,:[#7,#6]-,:[#6]2:[#6]-,:1:,-[#6,#7]:,-[#6,#7]:,-[#6,#7]:,-[#6,#7]:,-2 ---------------- Bioorg. Med. Chem. Lett., 20, 5431, 2010 Mean nAts 23.1, mcs nAts: 8 [#6,#9]-[#6,#8,#16]-[#6,#7]1:,-[#6]:,-[#6]:,-[#6,#7]:,-[#6]:,-[#6]:,-1 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 7 papers ---------------- J. Med. Chem., 48, 6169, 2005 Mean nAts 29.4, mcs nAts: 26 [#8,#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#7,#8]:[#6](-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#6]-[#7]2-[#6]-[#6](-[#6]-2)-[#6](=[#8])-[#8]):[#7,#8]:[#8,#7]:1 ---------------- Bioorg. Med. Chem., 15, 663, 2007 Mean nAts 24.9, mcs nAts: 16 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8,#6,#7]-[#6]-[#6](-[#7,#8])-[#6]-[#6,#8]-[#15](=[#8])(-[#8])-[#8] ---------------- Bioorg. Med. Chem. Lett., 22, 144, 2012 Mean nAts 30.6, mcs nAts: 29 [#6]-[#6]1=[#6](-[#6]-[#7]2-[#6]-[#6](-[#6]-2)-[#6](=[#8])-[#8])-[#6]-[#6]-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#8]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 22, 1779, 2012 Mean nAts 31.2, mcs nAts: 28 [#7,#6]-[#6,#7]-[#6,#7]-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#9])-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6](:[#7]:[#6]:2:[#16]:1)-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 14, 3351, 2004 Mean nAts 24.6, mcs nAts: 23 [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6]-[#6](-[#7])-[#6]-[#6,#8]-[#6,#15,#16](=[#8])-,=[#8] ---------------- Bioorg. Med. Chem. Lett., 16, 3564, 2006 Mean nAts 31.4, mcs nAts: 14 [#6,#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1-[#6]-[#6](-[#6]-,=[#6,#8])-[#6]-[#7]-1 ---------------- Bioorg. Med. Chem. Lett., 21, 1390, 2011 Mean nAts 26.5, mcs nAts: 13 [#6]-[#7,#6]-[#6]-[#6]=,-[#6,#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8,#6]-,=[#6] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Carbonic anhydrase XII Homo sapiens 8 papers ---------------- J. Med. Chem., 53, 2913, 2010 Mean nAts 31.6, mcs nAts: 13 [#7,#6,#16]-[#6,#7,#8]-[#6,#8]-[#6]1:,-[#6]:,-[#6,#8]:,-[#6](:,-[#6]:,-[#6]:,-1)-[#16](-,=[#7,#8])(=[#8])=,-[#8,#6] ---------------- J. Med. Chem., 54, 6905, 2011 Mean nAts 33.9, mcs nAts: 28 [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#6]:[#6](-[#6]-[#16]-[#6]2-[#8]-[#6](-[#6]-[#8])-[#6](-[#6](-[#6]-2-[#8])-[#8])-[#8]):[#7]:[#7]:1 ---------------- Bioorg. Med. Chem. Lett., 19, 2273, 2009 Mean nAts 31.7, mcs nAts: 28 [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#6]:[#6](-[#6]-[#16]-[#6]2-[#8]-[#6](-[#6]-[#8])-[#6](-[#6](-[#6]-2-[#8])-[#8])-[#8]):[#7]:[#7]:1 ---------------- Bioorg. Med. Chem. Lett., 21, 5892, 2011 Mean nAts 18.5, mcs nAts: 10 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- J. Med. Chem., 54, 1896, 2011 Mean nAts 23.0, mcs nAts: 20 [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 16, 9113, 2008 Mean nAts 24.3, mcs nAts: 23 [#7]-[#7]-[#6](=[#8])-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#16](-[#7])(=[#8])=[#8] ---------------- Bioorg. Med. Chem., 20, 2392, 2012 Mean nAts 31.0, mcs nAts: 16 [#6,#7]-[#7]-[#6](=[#16])-[#7]-[#6]1-[#8]-[#6](-[#6]-[#8])-[#6](-[#6](-[#6]-1-[#8])-[#8])-[#8] ---------------- Bioorg. Med. Chem. Lett., 21, 2975, 2011 Mean nAts 27.5, mcs nAts: 11 [#7,#6,#17]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-,=[#7,#8])(=[#8])=,-[#8,#7] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Adenosine A1 receptor Homo sapiens 33 papers ---------------- J. Med. Chem., 54, 5205, 2011 Mean nAts 28.2, mcs nAts: 23 [#6]-[#6]-[#7]1-[#6]2:[#7]:[#6](-[#6]3:[#6]:[#6](-[#6,#8]):[#7]:[#7]:3-[#6]):[#7]:[#6]:2-[#6]2-[#7](-[#6]-1=[#8])-[#6]-[#6](-[#7]=2)-[#6] ---------------- Bioorg. Med. Chem. Lett., 19, 1399, 2009 Mean nAts 32.2, mcs nAts: 28 [#6]-[#7]-[#6]1:[#7]:[#6]:[#6]2:[#6](:[#7]:1):[#7](-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#8,#6]-,#[#6,#7]):[#6](:[#7]:2-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9,#8,#17])=[#8] ---------------- Bioorg. Med. Chem., 17, 5259, 2009 Mean nAts 34.4, mcs nAts: 23 [#6]-[#7]1:[#6]:[#6]2:[#6](:[#7]:1):[#7]:[#6](:[#7]1:[#6]:2:[#7]:[#6](:[#7]:1)-[#6]1:[#6]:[#6]:[#6]:[#8]:1)-[#7]-[#6](=[#8])-[#6]-[#6,#8] ---------------- J. Med. Chem., 49, 2861, 2006 Mean nAts 25.2, mcs nAts: 21 [#6]1:[#7]:[#6]2:[#7]:[#6](-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#7]:[#6](:[#6]:,-2:[#7]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 18, 2491, 2010 Mean nAts 23.7, mcs nAts: 19 [#6]-[#7]1:[#6](=[#16]):[#16]:[#6]2:[#6]:1:[#7]:[#6]:[#7]1:[#6]:2:[#7]:[#6](:[#7]:1)-[#6]1:[#6]:[#6]:[#6]:[#8]:1 ---------------- J. Med. Chem., 50, 4061, 2007 Mean nAts 24.3, mcs nAts: 20 [#7,#8]-,=[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]2:[#6]:1:[#7]:[#7](:[#6]:2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 50, 5676, 2007 Mean nAts 26.0, mcs nAts: 21 [#7,#8]-,=[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]2:[#7]:1:[#7]:[#6](:[#6]:2=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 51, 4449, 2008 Mean nAts 21.7, mcs nAts: 11 [#7]#[#6]-[#6]1:[#6](-[#7,#6]):[#7,#6]:[#6](:[#6,#7]:[#6]:1-[#6,#7])-[#6] ---------------- Bioorg. Med. Chem., 16, 8546, 2008 Mean nAts 30.3, mcs nAts: 26 [#8]-[#6]1-[#6]-[#6,#8]-[#6](-[#6]-1-[#8])-[#7]1:[#6]:[#7]:[#6]2:[#6]:1:[#7]:[#6](-[#17,#16]):[#7]:[#6]:2-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#35,#8,#17,#53] ---------------- Bioorg. Med. Chem. Lett., 16, 3642, 2006 Mean nAts 35.0, mcs nAts: 23 [#6,#8]-,=[#7,#6]1:[#6]2:[#6,#7]:[#6](-[#6]3:[#6]:[#6]:[#6](:[#6]:[#6]:3)-[#16](=,-[#8,#7])(=[#8])-,=[#7,#8]):[#7,#6]:[#6]:2:[#6,#7](:[#7,#6](:[#6,#7]:1=,-[#8,#6])-,=[#6,#8])=,-[#8,#6] ---------------- Bioorg. Med. Chem. Lett., 20, 4140, 2010 Mean nAts 29.8, mcs nAts: 26 [#6]-[#6]-[#7](-[#6](-[#6,#9])=,-[#8,#9])-[#6]1:[#6]:[#6]:[#6](:[#6]2:[#6]:1:[#16]:[#6](:[#7]:2)-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9,#6,#7,#16])-[#17,#8] ---------------- Bioorg. Med. Chem. Lett., 15, 3081, 2005 Mean nAts 25.1, mcs nAts: 25 [#7]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]1:[#7]:[#6](-[#7]-[#7,#6]2-,:[#6]=,:[#6]-,:[#7,#6]-,:[#6,#7]=,:[#6,#7]-,:2):[#16]:[#6]:1-[#7]1:[#6]:[#7,#6]:[#6,#7]:[#7,#6]:1 ---------------- Bioorg. Med. Chem. Lett., 17, 6779, 2007 Mean nAts 30.9, mcs nAts: 24 [#8]-[#6]-[#6]1-[#8]-[#6](-[#7]2:[#6]:[#7]:[#6]3:[#6]:2:[#7]:[#6]:[#7]:[#6]:3-[#7]-[#6]2-[#6]-[#6,#7]-[#8,#6,#7,#16]-[#6]-2)-[#6](-[#6]-1-[#8])-[#8] ---------------- J. Med. Chem., 51, 1719, 2008 Mean nAts 28.3, mcs nAts: 23 [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](=[#8])-[#7]-[#6]1:[#6,#7]:[#6](-[#7,#6]):[#7]:[#6](:[#7,#6]:1)-[#6,#7]1:[#7,#6]:[#6]:[#6]:[#16,#6,#7,#8]:1 ---------------- Bioorg. Med. Chem. Lett., 21, 1933, 2011 Mean nAts 35.9, mcs nAts: 21 [#6]-[#6]-[#7](-[#6](-[#6])=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]2:[#6]:1:[#16]:[#6](:[#7]:2)-[#7]-[#6](=[#8])-[#6,#7])-[#8]-[#6] ---------------- Bioorg. Med. Chem. Lett., 20, 5241, 2010 Mean nAts 25.0, mcs nAts: 20 [#6,#8]-,=[#6](=,-[#8,#6])-[#7]-[#6]1:[#7]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6](:[#16]:1)-[#6]1:[#7,#8]:[#6,#7]:[#7,#6,#8]:[#8,#7]:1 ---------------- J. Med. Chem., 50, 828, 2007 Mean nAts 23.2, mcs nAts: 22 [#6,#8]-[#6]1:[#7]:[#6]2:[#6](:[#7]:1):[#7]:[#6](:[#6]:[#6]:2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 45, 770, 2002 Mean nAts 31.1, mcs nAts: 28 [#6]-[#7]1:[#6]:[#6]2:[#6](:[#7]:1):[#7]:[#6](:[#7]1:[#6]:2:[#7]:[#6](:[#7]:1)-[#6]1:[#6]:[#6]:[#6]:[#8]:1)-[#7]-[#6](=[#8])-[#7,#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 48, 7932, 2005 Mean nAts 20.6, mcs nAts: 15 [#8,#7]-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]2:[#6]:1:[#7]:[#6](:[#7]:2)-[#6] ---------------- Bioorg. Med. Chem. Lett., 16, 5993, 2006 Mean nAts 22.2, mcs nAts: 18 [#6,#7]1:[#6]:[#6,#7]:[#6](:[#6,#7]:[#6,#7]:1)-[#6]1:[#6]:[#6](-[#6]2:[#6,#7]:[#6]:[#6,#7]:[#6]:[#6,#7]:2):[#7,#6]:[#6]:[#6,#7]:1 ---------------- J. Med. Chem., 51, 7099, 2008 Mean nAts 27.1, mcs nAts: 24 [#6,#8]-,=[#6](=,-[#8,#6])-[#7]-[#6]1:[#6]:[#6](-[#6]2:[#6,#7]:[#6,#7]:[#6,#7]:[#6](:[#7,#6]:2)-[#7,#8]):[#7]:[#6](:[#7]:1)-[#7]1:[#7]:[#6](-[#6]):[#6]:[#6]:1-[#6] ---------------- J. Med. Chem., 49, 273, 2006 Mean nAts 28.9, mcs nAts: 23 [#6]-[#7]-[#6](=[#8])-[#6]1-[#16]-[#6](-[#7]2:[#6]:[#7]:[#6]3:[#6]:2:[#7]:[#6](-[#17]):[#7]:[#6]:3-[#7]-[#6])-[#6](-[#6]-1-[#8])-[#8] ---------------- J. Med. Chem., 52, 3994, 2009 Mean nAts 35.6, mcs nAts: 20 [#6]-[#7]1:[#6](=[#8]):[#6]2:[#7]:[#6](-[#6]3:[#6]:[#6]:[#6](:[#6]:[#6]:3)-[#8,#16]-,=[#6,#8]):[#6,#7]:[#6]:2:[#7]:[#6]:1=[#8] ---------------- J. Med. Chem., 48, 6887, 2005 Mean nAts 19.6, mcs nAts: 16 [#6]-[#7]1:[#6]2:[#7,#6]:[#6]:[#7]:[#6](:[#6]:2:[#7]:[#6]:1-[#7]1:[#7]:[#6]:[#6]:[#7]:1)-[#7] ---------------- Bioorg. Med. Chem. Lett., 20, 1697, 2010 Mean nAts 23.1, mcs nAts: 17 [#6,#8]-,=[#6](=,-[#8,#6])-[#7]-[#6]1:[#6]:[#6]:[#6](:[#6](:[#7]:1)-[#6])-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6,#7]:1 ---------------- Bioorg. Med. Chem., 16, 2741, 2008 Mean nAts 26.3, mcs nAts: 19 [#7]-[#6]1:[#7,#6]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6,#7]:[#6](:[#7,#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 49, 3682, 2006 Mean nAts 29.8, mcs nAts: 25 [#6]-[#7]1:[#6]2:[#7]:[#6](-[#6]3:[#6]:[#7]:[#7](:[#6]:3)-[#6]-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#7]:[#6]:2:[#6](:[#7](:[#6]:1=[#8])-[#6])=[#8] ---------------- Bioorg. Med. Chem. Lett., 15, 609, 2005 Mean nAts 36.0, mcs nAts: 36 [#6]-[#6]-[#6]-[#7]1:[#6]2:[#7]:[#6](-[#6]3:[#6]:[#6]:[#6](:[#6]:[#6]:3)-[#8]-[#6]-[#6]3:[#7]:[#6](-[#6]4:[#6]:[#6]:[#6]:[#6]:[#6]:4):[#7,#8]:[#8,#7]:3):[#7]:[#6]:2:[#6](:[#7](:[#6]:1=[#8])-[#6]-[#6]-[#6])=[#8] ---------------- Bioorg. Med. Chem. Lett., 18, 2813, 2008 Mean nAts 33.7, mcs nAts: 29 [#6]-[#7]-[#6](=[#8])-[#6]1-[#8,#6]-[#6](-[#7]2:[#6]:[#7]:[#6]3:[#6]:2:[#7]:[#6]:[#7]:[#6]:3-[#7]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6](:[#6]:2)-[#53,#6,#8,#17,#35])-[#6](-[#6]-1-[#8])-[#8] ---------------- Bioorg. Med. Chem. Lett., 19, 2664, 2009 Mean nAts 23.7, mcs nAts: 15 [#7]-[#6]1:[#7]:[#6](-[#6,#7]-[#7,#6]-,=[#6,#8]):[#6]:[#6](:[#7]:1)-[#6]1:[#6]:[#6]:[#6]:[#8]:1 ---------------- J. Med. Chem., 49, 7373, 2006 Mean nAts 30.8, mcs nAts: 25 [#6]-[#7]-[#6]1:[#7]:[#6](-[#7,#6]2:[#6]:[#6,#7]:[#7]:[#7]:2):[#7]:[#6]2:[#6]:1:[#7]:[#6]:[#7]:2-[#6]1-[#8]-[#6](-[#6]-,=[#8,#7])-[#6](-[#6]-1-[#8])-[#8] ---------------- J. Med. Chem., 51, 5875, 2008 Mean nAts 27.8, mcs nAts: 23 [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6]:[#16]:[#6](:[#6]:1-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#7] ---------------- Bioorg. Med. Chem. Lett., 18, 1397, 2008 Mean nAts 29.6, mcs nAts: 20 [#6]-[#6]-[#7]1:[#6](=[#8]):[#7]:[#6]2:[#6](:[#6]:1=[#8]):[#7]:[#6](:[#7]:2)-[#6]1:[#6]:[#7]:[#7](:[#6]:1)-[#6]-[#6] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Serotonin 1a (5-HT1a) receptor Homo sapiens 24 papers ---------------- J. Med. Chem., 50, 4214, 2007 Mean nAts 31.6, mcs nAts: 31 [#7,#6,#8,#9]-[#6,#7]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2 ---------------- J. Med. Chem., 52, 4955, 2009 Mean nAts 33.6, mcs nAts: 17 [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#7]:1):[#6]:[#6]:[#6]1:[#6]:2-[#8]-[#6](-[#6]-[#7])-[#6]-[#8]-1 ---------------- Bioorg. Med. Chem. Lett., 20, 1114, 2010 Mean nAts 20.8, mcs nAts: 20 [#6,#8,#9,#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]1:[#7,#6]:[#6]:[#6]:[#6]:[#6]:1-[#6,#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 16, 1338, 2006 Mean nAts 27.6, mcs nAts: 13 [#6]-[#7,#6]-[#6]-[#6,#7]1-[#6]-[#7,#6]-[#6,#8]:,-[#6](-,:[#8,#6]-1):[#6]:[#6]:[#6]:[#6] ---------------- Bioorg. Med. Chem. Lett., 15, 911, 2005 Mean nAts 29.7, mcs nAts: 17 [#7]-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]1:[#6]:[#7]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#9] ---------------- Bioorg. Med. Chem. Lett., 20, 824, 2010 Mean nAts 28.3, mcs nAts: 26 [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1-[#6]1=[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#8]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 16, 2347, 2006 Mean nAts 31.3, mcs nAts: 30 [#8]-[#6](-[#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#7]:2)-[#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6](:[#6,#16]):[#16,#6]:[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#9,#6,#8,#17] ---------------- Bioorg. Med. Chem. Lett., 20, 5199, 2010 Mean nAts 31.5, mcs nAts: 20 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#7,#6]-[#6,#7,#16]=,-[#8,#6,#7,#16] ---------------- Bioorg. Med. Chem. Lett., 7, 3183, 1997 Mean nAts 32.1, mcs nAts: 30 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#7]-[#6](=[#8])-[#7,#6]1-,:[#6]-,:[#6]-,:[#7,#6](-,:[#6]-,:[#6]-,:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 16, 6707, 2008 Mean nAts 31.9, mcs nAts: 27 [#6]1:[#7]:[#6]2:[#7,#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 20, 222, 2010 Mean nAts 31.9, mcs nAts: 24 [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#6]-[#6](-[#7]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#7]:[#6]3:[#6]:1:[#6]:[#6](:[#6]:[#6]:3)-[#9,#6])-[#6]-[#8]-2 ---------------- J. Med. Chem., 49, 4785, 2006 Mean nAts 30.6, mcs nAts: 18 [#6,#7]-[#8,#6]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1-[#6]-[#6](-[#7](-[#6])-[#6]-[#6]-[#6]-[#6])-[#6]-[#8]-2 ---------------- Bioorg. Med. Chem. Lett., 7, 2759, 1997 Mean nAts 19.1, mcs nAts: 17 [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6]1-[#6]-[#6]-[#6]2:[#6](-[#6]-1):[#6]:[#6]:[#6]:[#6]:2 ---------------- J. Med. Chem., 50, 4135, 2007 Mean nAts 34.0, mcs nAts: 26 [#8,#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]=,-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 21, 865, 2011 Mean nAts 21.0, mcs nAts: 16 [#9,#6,#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]1:[#6,#7]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6] ---------------- Bioorg. Med. Chem. Lett., 14, 515, 2004 Mean nAts 30.7, mcs nAts: 22 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1-[#8]-[#6](-[#6]-[#7]1-[#6]3-[#6]-[#6]-[#6]-1-[#6]-[#6](-,=[#6]-3)-[#8,#6,#7])-[#6]-[#8]-2 ---------------- Bioorg. Med. Chem. Lett., 21, 2621, 2011 Mean nAts 31.3, mcs nAts: 28 [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#8,#6]-[#6]1:[#6,#7]:[#6]:[#6]2:[#6](:[#7,#6]:1)-,:[#7]-,:[#6](=[#8])-,:[#6]-,:[#6]-,:2 ---------------- Bioorg. Med. Chem. Lett., 15, 5567, 2005 Mean nAts 33.1, mcs nAts: 29 [#6]-[#7]1-[#6]-[#6]-[#6]2:[#6](-[#6]-1):[#16]:[#6]1:[#6]:2:[#6](:[#7](:[#6]:[#7]:1)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6,#7]:[#6,#7]:[#6,#7]:[#6]:[#6,#7]:1)=[#8] ---------------- Eur. J. Med. Chem., 46, 5728, 2011 Mean nAts 33.9, mcs nAts: 25 [#8]=[#6](-[#6])-[#7](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1 ---------------- J. Med. Chem., 54, 3480, 2011 Mean nAts 33.1, mcs nAts: 25 [#8]=[#6](-[#6])-[#7](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1 ---------------- Bioorg. Med. Chem. Lett., 16, 150, 2006 Mean nAts 33.6, mcs nAts: 32 [#8]=[#6]1:[#7]:[#6]2:[#7]:[#6](-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:2:[#6](:[#7]:1-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17,#8])=[#8] ---------------- J. Med. Chem., 53, 7549, 2010 Mean nAts 33.2, mcs nAts: 28 [#7]-[#7]1:[#6](-[#6,#16]-[#6]-[#6]-[#6]-[#7]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]2:[#6]:[#6]:[#6]3:[#6](:[#7]:2):,-[#6]:,-[#6]:,-[#6]:,-[#6]:,-3):[#7]:[#6]:[#6]:[#6]:1=[#8] ---------------- Bioorg. Med. Chem. Lett., 18, 489, 2008 Mean nAts 33.0, mcs nAts: 26 [#6]1-[#6]-[#6,#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#7]:[#16]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2 ---------------- J. Med. Chem., 53, 4066, 2010 Mean nAts 36.3, mcs nAts: 34 [#6]-[#8]-[#6]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#7]:[#6]:2:[#6](:[#6]:1)-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6]:[#6]:[#6]:2 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* C-C chemokine receptor type 2 Homo sapiens 8 papers ---------------- J. Med. Chem., 49, 4801, 2006 Mean nAts 39.4, mcs nAts: 28 [#6,#7]-[#6]-[#7,#6]-[#6](-[#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6](:[#6]:1)-[#6](-[#9])(-[#9])-[#9])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 20, 7473, 2010 Mean nAts 37.8, mcs nAts: 35 [#8]=[#6](-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#9])(-[#9])-[#9])-[#7]-[#6]1-[#6]-[#7](-[#6]2-[#6]-[#6]-[#7,#6](-[#6]-[#6]-2)-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1-[#8] ---------------- Bioorg. Med. Chem. Lett., 21, 2626, 2011 Mean nAts 35.0, mcs nAts: 33 [#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]2:[#6,#7]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6,#7]:[#6,#7]:[#7,#6]:2)-[#6]-[#6]-[#6](-[#6]-1)-[#7]-[#6]1-[#6]-[#6]-[#8,#6]-[#6]-[#6]-1 ---------------- J. Med. Chem., 51, 721, 2008 Mean nAts 35.0, mcs nAts: 32 [#8]=[#6](-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#9])(-[#9])-[#9])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#6,#8,#16,#53] ---------------- ACS Med. Chem. Lett., 2, 450, 2011 Mean nAts 35.5, mcs nAts: 35 [#8]=[#6](-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#9])(-[#9])-[#9])-[#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-1)-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#8])-[#6]1:[#6,#7]:[#6,#7]:[#7,#6]:[#7,#6]:[#6,#7]:1 ---------------- Bioorg. Med. Chem. Lett., 19, 3418, 2009 Mean nAts 40.7, mcs nAts: 35 [#6]-[#16]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](=[#8])(=[#8])-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#7]-[#6](=[#8])-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#9])(-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 20, 2099, 2010 Mean nAts 38.5, mcs nAts: 38 [#8]=[#6](-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#9])(-[#9])-[#9])-[#7]-[#6]1-[#6]-[#6]-[#7](-[#6]-1)-[#6]-[#6]-[#7,#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 18, 5063, 2008 Mean nAts 36.6, mcs nAts: 33 [#6]-[#16]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]-[#6]1-[#6]-[#6]-[#7,#6]-[#6]-[#6]-1-[#7]-[#6](=[#8])-[#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#9])(-[#9])-[#9] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Serotonin transporter Homo sapiens 37 papers ---------------- Bioorg. Med. Chem. Lett., 14, 4467, 2004 Mean nAts 33.3, mcs nAts: 29 [#8]=[#6]1-[#8]-[#6]2(-[#6]-[#6]-[#6](-[#6]-[#6]-2)-[#7]2-[#6]-[#6]-[#6,#7](-[#6]-[#6]-2)-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#17,#6,#8,#9,#35,#53])-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 19, 5893, 2009 Mean nAts 21.3, mcs nAts: 13 [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6]:[#6]:[#6](:[#6]:2)-[#6]-[#8,#7]-[#6,#16] ---------------- Bioorg. Med. Chem. Lett., 19, 5807, 2009 Mean nAts 22.5, mcs nAts: 21 [#6]-[#7]-[#6]-[#6](-[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 16, 4345, 2006 Mean nAts 22.4, mcs nAts: 20 [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6,#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7,#6]1-[#6]-[#6,#7]-[#7,#6]-[#6]-[#6,#8]-1 ---------------- Bioorg. Med. Chem. Lett., 18, 4491, 2008 Mean nAts 21.4, mcs nAts: 21 [#6]-[#7]-[#6]-[#6]1-[#8,#6]-[#6,#8]-[#6]2:[#6](-[#6]-1-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6,#9,#17]):[#6]:[#6]:[#6]:[#6]:2 ---------------- J. Med. Chem., 51, 7265, 2008 Mean nAts 19.2, mcs nAts: 9 [#7,#8]-,=[#6](=,-[#8,#7])-[#6]1(-[#6])-[#6]-[#6]-1-[#6]-[#7] ---------------- J. Med. Chem., 43, 205, 2000 Mean nAts 31.6, mcs nAts: 17 [#7]-[#6]-[#6]-[#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 16, 1434, 2006 Mean nAts 24.1, mcs nAts: 20 [#6]-[#7]-[#6]1-[#6]-[#6]-[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#17])-[#17] ---------------- Bioorg. Med. Chem. Lett., 20, 1555, 2010 Mean nAts 24.5, mcs nAts: 23 [#6,#7]-[#7,#6]-[#6]-[#6]-[#6]-[#6,#7]1-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#7](-[#16]-1(=[#8])=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 18, 4018, 2008 Mean nAts 21.6, mcs nAts: 17 [#6]-[#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#16,#6,#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- J. Med. Chem., 51, 6980, 2008 Mean nAts 32.1, mcs nAts: 27 [#6]-[#7](-[#6]-[#6]-[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#9,#6,#8,#17])-[#6]1-[#6]-[#8]-[#6]2:[#6](-[#6]-1):[#6](:[#6]:[#6]:[#6]:2)-[#8,#6]-,=[#6,#7,#8] ---------------- J. Med. Chem., 48, 2054, 2005 Mean nAts 34.3, mcs nAts: 24 [#6]-[#6]-,=[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1-[#8]-[#7]=[#6]2-[#6]-1-[#6]=,-[#6,#7,#8]-[#6]1:[#6]-2:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 20, 1027, 2010 Mean nAts 22.1, mcs nAts: 13 [#6]-[#6]-[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#6,#8,#9] ---------------- J. Med. Chem., 49, 1766, 2006 Mean nAts 33.7, mcs nAts: 26 [#6](-[#6]-[#6,#8])-[#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 14, 2653, 2004 Mean nAts 31.4, mcs nAts: 23 [#6]-[#6]1:[#6]:[#6]2:[#6](:[#7]:1):[#6]:[#6]:[#6]:[#6]:2-[#8]-[#6]-[#6](-[#8])-[#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1-[#6])-[#6] ---------------- Bioorg. Med. Chem. Lett., 21, 1434, 2011 Mean nAts 19.3, mcs nAts: 15 [#6,#7]-[#6](-[#7,#6])-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 20, 6439, 2010 Mean nAts 29.7, mcs nAts: 19 [#6]-[#6,#7]-[#7,#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#17,#6])-[#17,#6] ---------------- Bioorg. Med. Chem. Lett., 18, 4929, 2008 Mean nAts 23.1, mcs nAts: 11 [#6,#7]-[#7,#6]-[#6]-[#6]-[#6,#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 17, 3130, 2007 Mean nAts 30.2, mcs nAts: 21 [#6]-[#7](-[#6])-[#6]-[#6]-[#6](-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8,#6]-,#[#6,#7] ---------------- J. Med. Chem., 48, 6023, 2005 Mean nAts 18.1, mcs nAts: 16 [#6]-[#7](-[#6])-[#6]-[#6]1-[#6]-[#6]-1-[#6]1:[#6]:[#7]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2 ---------------- Bioorg. Med. Chem. Lett., 18, 2896, 2008 Mean nAts 19.8, mcs nAts: 18 [#6]-[#7]-[#6]-[#6]1:[#6]:[#7,#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1-[#17,#6,#8,#35])-[#17,#6,#9] ---------------- Bioorg. Med. Chem. Lett., 19, 5078, 2009 Mean nAts 20.5, mcs nAts: 16 [#6]-[#6]-[#7](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#7]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 15, 5419, 2005 Mean nAts 28.5, mcs nAts: 25 [#6]-[#7]1-[#6]2-[#6]-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)-[#7,#8]-[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9,#17])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9,#17] ---------------- Bioorg. Med. Chem. Lett., 17, 4374, 2007 Mean nAts 29.4, mcs nAts: 24 [#6]-[#6]1-[#6]-[#7]2-[#6]-[#6]-[#6]-[#6]-2-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6,#8]-[#6]-[#6]-1 ---------------- Bioorg. Med. Chem. Lett., 19, 5552, 2009 Mean nAts 31.6, mcs nAts: 16 [#7,#6]-[#6]-[#6]1-[#6]-[#6]-[#6]2:[#6](-[#6]-1):[#6,#7]:[#6](:[#7,#6]:2):[#6]:[#6]:[#6](-[#9]):[#6] ---------------- Bioorg. Med. Chem. Lett., 18, 5303, 2008 Mean nAts 22.8, mcs nAts: 18 [#6,#9]-[#16,#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]1:[#6]:[#6]:[#7,#6]:[#6]:[#6]:1-[#6]-[#7]-[#6] ---------------- Bioorg. Med. Chem. Lett., 18, 6151, 2008 Mean nAts 21.7, mcs nAts: 21 [#6]-[#7]-[#6]-[#6]1(-[#8])-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1-[#8,#6,#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6,#8,#9,#16,#17] ---------------- Bioorg. Med. Chem. Lett., 17, 4799, 2007 Mean nAts 28.2, mcs nAts: 21 [#6]-[#7]-[#6]-[#6]1:[#6]:[#6](-[#6]#,-[#6]-[#6]-[#6]-[#7]):[#6]:[#6]:[#6]:1-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 16, 5695, 2006 Mean nAts 34.3, mcs nAts: 31 [#6]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#7]-[#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#6]1-[#6]-[#6](-[#6]-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#9])-[#6]-[#6]-[#7]-1-[#6] ---------------- J. Med. Chem., 50, 3686, 2007 Mean nAts 28.9, mcs nAts: 27 [#6]-[#7]1-[#6]2-[#6]-[#6]-[#6]-1-[#6]-[#6](-[#6]-2-[#6]1:[#7]:[#6]:[#6](:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#6] ---------------- Bioorg. Med. Chem. Lett., 20, 2983, 2010 Mean nAts 32.3, mcs nAts: 13 [#6]-[#8,#6]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#7]-[#6](=[#8])-[#6]-[#6]-2 ---------------- Bioorg. Med. Chem. Lett., 18, 1346, 2008 Mean nAts 21.4, mcs nAts: 14 [#7,#8]-,=[#6](=,-[#8,#6,#7])-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1-[#6]-[#7] ---------------- Bioorg. Med. Chem. Lett., 17, 2022, 2007 Mean nAts 21.7, mcs nAts: 15 [#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#17,#6,#9])-[#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#7]-[#6]-1 ---------------- J. Med. Chem., 54, 6305, 2011 Mean nAts 36.2, mcs nAts: 33 [#6]-[#6]1:[#7]:[#6](-[#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#7]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6]2:[#6]:[#6]:[#6]:[#6](:[#6]:2-[#17,#6])-[#17,#6]):[#6](:[#7]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6] ---------------- J. Med. Chem., 47, 6401, 2004 Mean nAts 20.0, mcs nAts: 19 [#6]-[#8]-[#6](=[#8])-[#6]1-[#6]2-[#6]-[#6]-[#6](-[#7]-2-[#6])-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem. Lett., 18, 4495, 2008 Mean nAts 21.6, mcs nAts: 9 [#6,#7]-[#8,#6]-[#6]1:,-[#6,#8,#16]:,-[#6,#8,#16]:,-[#6,#8]:,-[#6,#8]:,-[#6]:,-1-[#6,#8] ---------------- Bioorg. Med. Chem. Lett., 19, 4781, 2009 Mean nAts 39.4, mcs nAts: 34 [#6]-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#6])-[#7]-[#6]1-[#6]-[#6]-[#6](-[#6](-[#6]-1)(-[#6])-[#6])-[#6](=[#8])-[#6,#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#7,#6])-[#6,#7]1:,-[#6]:,-[#6]:,-[#6]:,-[#6,#7,#8]:,-[#6]:,-1 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Muscarinic acetylcholine receptor M1 Homo sapiens 7 papers ---------------- Bioorg. Med. Chem. Lett., 21, 1710, 2011 Mean nAts 27.7, mcs nAts: 21 [#6,#7]1:,-[#6]:,-[#6]:,-[#6,#7](:,-[#6]:,-[#6]:,-1)-[#6]-[#7,#6]1:[#6]:[#6](-[#6](=[#8])-[#8]):[#6](:[#6,#7]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)=[#8] ---------------- Bioorg. Med. Chem. Lett., 17, 6066, 2007 Mean nAts 26.6, mcs nAts: 16 [#6]-[#7]1-[#6]2-[#6]-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)-[#8]-[#6](=[#8])-[#7](-[#6]-[#6])-[#6] ---------------- Bioorg. Med. Chem. Lett., 21, 2769, 2011 Mean nAts 25.6, mcs nAts: 16 [#8]=[#6](-[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]):[#6]2:[#6](:[#6]:1=[#8]):[#6]:[#6]:[#6]:[#6]:2 ---------------- J. Med. Chem., 50, 6450, 2007 Mean nAts 34.0, mcs nAts: 25 [#6]-[#6]#,=[#6]-[#6]-[#7]1:[#6](-[#7]2-[#6]-[#6]-[#6]-[#6](-[#6]-2)-[#7]):[#7]:[#6]2:[#6]:1:[#6](=[#8]):[#7](-[#6]-[#6]):[#6](:[#7]:2-[#6])=[#8] ---------------- J. Med. Chem., 52, 5076, 2009 Mean nAts 30.0, mcs nAts: 13 [#8]=[#6](-[#8]-[#6]1-[#6]-[#7]2-[#6]-[#6]-[#6]-1-[#6]-[#6]-2)-[#6]-[#6,#8] ---------------- Bioorg. Med. Chem. Lett., 20, 2533, 2010 Mean nAts 26.4, mcs nAts: 18 [#8,#6,#7]-[#6]1:[#6]:[#6]:[#6](:[#6,#7]:[#6]:1)-[#6]-[#7]1:[#6]:[#6](-[#6](=[#8])-[#8]):[#6](:[#6]:[#6]:1)=[#8] ---------------- J. Med. Chem., 45, 984, 2002 Mean nAts 43.4, mcs nAts: 23 [#7,#8]-,=[#6](=,-[#8,#7])-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Cyclooxygenase-2 Homo sapiens 8 papers ---------------- Bioorg. Med. Chem. Lett., 20, 7164, 2010 Mean nAts 21.0, mcs nAts: 18 [#8]=[#6](-[#8])-[#6]1=[#6]-[#6]2:[#6]:[#6](-[#17,#6,#8]):[#6]:[#6]:[#6]:2-[#8]-[#6]-1-[#6](-[#9])(-[#9])-[#9] ---------------- Bioorg. Med. Chem. Lett., 19, 4504, 2009 Mean nAts 26.1, mcs nAts: 19 [#6,#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6,#7]:[#6](-[#6,#7,#8]-[#9,#6]):[#7]:[#6](:[#7,#6]:1)-[#7,#6,#8] ---------------- Bioorg. Med. Chem. Lett., 19, 4509, 2009 Mean nAts 29.6, mcs nAts: 25 [#6,#8]-[#6,#7]-[#6]1:[#7]:[#6]:[#6](:[#6](:[#7]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16](-[#6])(=[#8])=[#8] ---------------- Bioorg. Med. Chem. Lett., 20, 7159, 2010 Mean nAts 22.4, mcs nAts: 19 [#8]=[#6](-[#8])-[#6](=[#6])-[#6](-[#8]-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#17,#6,#7,#8,#16])-[#17])-[#6](-[#9])(-[#9])-[#9] ---------------- J. Med. Chem., 50, 6367, 2007 Mean nAts 30.2, mcs nAts: 23 [#6]-[#6]1:[#6](-[#6]-[#6]-,=[#8,#7]):[#6]2:[#6]:[#6](-[#8]):[#6]:[#6]:[#6]:2:[#7]:1-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17] ---------------- Bioorg. Med. Chem. Lett., 21, 993, 2011 Mean nAts 25.4, mcs nAts: 24 [#8]=[#6](-[#8])-[#6]1=[#6]-[#6]2:[#6]:[#6](-[#17]):[#6]:[#6](:[#6]:2-[#8]-[#6]-1-[#6](-[#9])(-[#9])-[#9])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 ---------------- Eur. J. Med. Chem., 50, 179, 2012 Mean nAts 25.0, mcs nAts: 22 [#6]-[#6]1:[#6]:[#6]:[#7]:[#6](:[#6]:1)-[#6](=[#8])-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1-[#6]-[#6](=[#8])-[#8] ---------------- J. Biol. Chem., 282, 16379, 2007 Mean nAts 20.2, mcs nAts: 19 [#6,#9,#17]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#8])-[#17,#6] -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Cytochrome P450 3A4 Homo sapiens 8 papers ---------------- J. Med. Chem., 50, 2297, 2007 Mean nAts 29.0, mcs nAts: 27 [#7]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]1:[#6](=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:[#6]:1-[#7]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#7] ---------------- Bioorg. Med. Chem. Lett., 19, 5657, 2009 Mean nAts 26.5, mcs nAts: 22 [#6]-[#6]1(-[#6]-[#6](=[#8])-[#7]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]2(-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#8]-[#8]-1 ---------------- Bioorg. Med. Chem. Lett., 20, 5004, 2010 Mean nAts 37.3, mcs nAts: 33 [#6]-[#6]-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7](:[#6]:1=[#8])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1 ---------------- Bioorg. Med. Chem., 19, 1751, 2011 Mean nAts 24.5, mcs nAts: 23 [#6]-[#6](-[#6])-[#6](-[#8])(-[#6]1:[#6]:[#7]:[#6]:[#7]:1)-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6]:[#6]:[#6](:[#6]:2)-[#6](-[#7,#6,#8])=[#8] ---------------- Bioorg. Med. Chem. Lett., 20, 4587, 2010 Mean nAts 39.7, mcs nAts: 28 [#6]-[#6](-[#8]-[#6]1:[#6]:[#6](-[#7]2:[#6]:[#7]:[#6]3:[#6]:2:[#6]:[#6]:[#6](:[#6]:3)-[#6]):[#16]:[#6]:1-[#6](-[#7])=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17,#6] ---------------- Bioorg. Med. Chem. Lett., 22, 1611, 2012 Mean nAts 29.9, mcs nAts: 25 [#8]=[#6](-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6,#7]:[#6]:[#7]:[#6]2:[#6]:1:[#7,#6]:[#6]:[#7]:2 ---------------- Bioorg. Med. Chem. Lett., 16, 2729, 2006 Mean nAts 31.2, mcs nAts: 27 [#6]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6]:[#6]:[#6](:[#6]:2)-[#8]-[#6]-[#6]-[#6](=[#8])-[#8])-[#7]1:[#6]:[#6]:[#7]:[#6]:1)-[#7](-[#6])-[#6] ---------------- J. Med. Chem., 54, 6050, 2011 Mean nAts 35.2, mcs nAts: 32 [#6]-[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#7]1-[#6]-[#6]-[#6](-[#8]-[#6]-1=[#8])(-[#6]-[#6]-[#6,#7]-[#8,#6,#7,#16])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
Read the data back in (this allows us to come back later and repeat analysis work without having to re-calculate all the scaffolds).
alldata = []
with open('results/papers_mcs_results.pkl','rb') as inf:
while 1:
try:
row = pickle.load(inf)
except EOFError:
break
alldata.append(row)
len(alldata)
37
alldata[0]
[(65, Decimal('35328'), 'J. Med. Chem., 47, 6792, 2004', MCSRes(smarts='[#6]1:[#6]:[#6](-[#6]-[#7]2:[#6]:[#6,#7]:[#7,#6]:[#6,#7]:2):[#6]:[#6,#8]:[#6,#8]:1', numAtoms=12, numMols=17, avgNumMolAtoms=array([24, 23, 18, 19, 17, 17, 19, 19, 24, 19, 19, 17, 25, 17, 19, 25, 24]), mcsTime=0.046170949935913086), [<rdkit.Chem.rdchem.Mol at 0x7f55246846d8>, <rdkit.Chem.rdchem.Mol at 0x7f55246847c8>, <rdkit.Chem.rdchem.Mol at 0x7f5524684688>, <rdkit.Chem.rdchem.Mol at 0x7f5524684e08>, <rdkit.Chem.rdchem.Mol at 0x7f5524684e58>, <rdkit.Chem.rdchem.Mol at 0x7f55246849f8>, <rdkit.Chem.rdchem.Mol at 0x7f5524684f48>, <rdkit.Chem.rdchem.Mol at 0x7f5524613b88>, <rdkit.Chem.rdchem.Mol at 0x7f5524613bd8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613548>, <rdkit.Chem.rdchem.Mol at 0x7f5524613598>, <rdkit.Chem.rdchem.Mol at 0x7f55246135e8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613638>, <rdkit.Chem.rdchem.Mol at 0x7f5524613688>, <rdkit.Chem.rdchem.Mol at 0x7f55246136d8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613728>, <rdkit.Chem.rdchem.Mol at 0x7f5524613778>]), (65, Decimal('44596'), 'Bioorg. Med. Chem., 16, 8349, 2008', MCSRes(smarts='[#6]-[#6]-[#7,#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#6])-[#7]1:[#6]:[#6,#7]:[#7,#6]:[#6,#7]:1', numAtoms=16, numMols=37, avgNumMolAtoms=array([27, 27, 23, 27, 30, 28, 28, 26, 27, 26, 27, 28, 23, 27, 28, 28, 25, 20, 28, 30, 26, 28, 27, 27, 27, 17, 27, 26, 26, 27, 26, 22, 20, 27, 28, 23, 28]), mcsTime=0.4323115348815918), [<rdkit.Chem.rdchem.Mol at 0x7f5524613818>, <rdkit.Chem.rdchem.Mol at 0x7f5524613868>, <rdkit.Chem.rdchem.Mol at 0x7f55246138b8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613908>, <rdkit.Chem.rdchem.Mol at 0x7f5524613958>, <rdkit.Chem.rdchem.Mol at 0x7f5524613048>, <rdkit.Chem.rdchem.Mol at 0x7f5524613098>, <rdkit.Chem.rdchem.Mol at 0x7f55246130e8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613138>, <rdkit.Chem.rdchem.Mol at 0x7f5524613188>, <rdkit.Chem.rdchem.Mol at 0x7f55246131d8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613228>, <rdkit.Chem.rdchem.Mol at 0x7f5524613278>, <rdkit.Chem.rdchem.Mol at 0x7f55246132c8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613318>, <rdkit.Chem.rdchem.Mol at 0x7f5524613368>, <rdkit.Chem.rdchem.Mol at 0x7f55246133b8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613408>, <rdkit.Chem.rdchem.Mol at 0x7f5524613458>, <rdkit.Chem.rdchem.Mol at 0x7f5524613c28>, <rdkit.Chem.rdchem.Mol at 0x7f5524613c78>, <rdkit.Chem.rdchem.Mol at 0x7f5524613cc8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613d18>, <rdkit.Chem.rdchem.Mol at 0x7f5524613d68>, <rdkit.Chem.rdchem.Mol at 0x7f5524613db8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613e08>, <rdkit.Chem.rdchem.Mol at 0x7f5524613e58>, <rdkit.Chem.rdchem.Mol at 0x7f5524613ea8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613ef8>, <rdkit.Chem.rdchem.Mol at 0x7f55246139a8>, <rdkit.Chem.rdchem.Mol at 0x7f55246139f8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613a48>, <rdkit.Chem.rdchem.Mol at 0x7f5524613a98>, <rdkit.Chem.rdchem.Mol at 0x7f5524613ae8>, <rdkit.Chem.rdchem.Mol at 0x7f5524613b38>, <rdkit.Chem.rdchem.Mol at 0x7f55246134a8>, <rdkit.Chem.rdchem.Mol at 0x7f55246134f8>]), (65, Decimal('55671'), 'ACS Med. Chem. Lett., 2, 243, 2011', MCSRes(smarts='[#7]#[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1:[#6]:[#7]:[#7]:[#6]:1', numAtoms=21, numMols=14, avgNumMolAtoms=array([26, 25, 34, 33, 33, 32, 33, 34, 32, 27, 33, 33, 26, 22]), mcsTime=0.6088924407958984), [<rdkit.Chem.rdchem.Mol at 0x7f5524694e08>, <rdkit.Chem.rdchem.Mol at 0x7f5524694e58>, <rdkit.Chem.rdchem.Mol at 0x7f5524694b38>, <rdkit.Chem.rdchem.Mol at 0x7f5524694638>, <rdkit.Chem.rdchem.Mol at 0x7f5524694d68>, <rdkit.Chem.rdchem.Mol at 0x7f55246943b8>, <rdkit.Chem.rdchem.Mol at 0x7f5524694408>, <rdkit.Chem.rdchem.Mol at 0x7f5524694458>, <rdkit.Chem.rdchem.Mol at 0x7f55246949a8>, <rdkit.Chem.rdchem.Mol at 0x7f55246944f8>, <rdkit.Chem.rdchem.Mol at 0x7f55246946d8>, <rdkit.Chem.rdchem.Mol at 0x7f5524694c78>, <rdkit.Chem.rdchem.Mol at 0x7f5524694d18>, <rdkit.Chem.rdchem.Mol at 0x7f5524694598>]), (65, Decimal('36137'), 'J. Med. Chem., 50, 3420, 2007', MCSRes(smarts='[#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1', numAtoms=14, numMols=10, avgNumMolAtoms=array([20, 21, 17, 23, 26, 29, 20, 20, 23, 26]), mcsTime=0.04481649398803711), [<rdkit.Chem.rdchem.Mol at 0x7f5524694958>, <rdkit.Chem.rdchem.Mol at 0x7f5524694818>, <rdkit.Chem.rdchem.Mol at 0x7f55246944a8>, <rdkit.Chem.rdchem.Mol at 0x7f55246948b8>, <rdkit.Chem.rdchem.Mol at 0x7f55246945e8>, <rdkit.Chem.rdchem.Mol at 0x7f5524694f48>, <rdkit.Chem.rdchem.Mol at 0x7f5524694368>, <rdkit.Chem.rdchem.Mol at 0x7f5524694688>, <rdkit.Chem.rdchem.Mol at 0x7f5524694318>, <rdkit.Chem.rdchem.Mol at 0x7f55246949f8>]), (65, Decimal('38826'), 'Bioorg. Med. Chem., 16, 1474, 2008', MCSRes(smarts='[#8]=[#6]1-,:[#6]-,:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-,:[#8]-,:[#6]2:[#6]-,:1:[#6]:[#6]:[#6]:[#6]:2', numAtoms=17, numMols=12, avgNumMolAtoms=array([19, 23, 19, 21, 22, 18, 23, 21, 19, 20, 22, 20]), mcsTime=0.16046690940856934), [<rdkit.Chem.rdchem.Mol at 0x7f5524694b88>, <rdkit.Chem.rdchem.Mol at 0x7f5524694c28>, <rdkit.Chem.rdchem.Mol at 0x7f5524694db8>, <rdkit.Chem.rdchem.Mol at 0x7f55246947c8>, <rdkit.Chem.rdchem.Mol at 0x7f5524694a48>, <rdkit.Chem.rdchem.Mol at 0x7f5524694a98>, <rdkit.Chem.rdchem.Mol at 0x7f5524694868>, <rdkit.Chem.rdchem.Mol at 0x7f55270e9bd8>, <rdkit.Chem.rdchem.Mol at 0x7f55270e9ef8>, <rdkit.Chem.rdchem.Mol at 0x7f55270e9a98>, <rdkit.Chem.rdchem.Mol at 0x7f55270e9e58>, <rdkit.Chem.rdchem.Mol at 0x7f55270e9c78>]), (65, Decimal('51275'), 'J. Med. Chem., 53, 5347, 2010', MCSRes(smarts='[#6]1:[#6]:[#7](-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#7]:1', numAtoms=12, numMols=14, avgNumMolAtoms=array([22, 21, 17, 24, 21, 22, 24, 24, 24, 24, 21, 21, 21, 19]), mcsTime=0.030237674713134766), [<rdkit.Chem.rdchem.Mol at 0x7f55270e9e08>, <rdkit.Chem.rdchem.Mol at 0x7f55270e9a48>, <rdkit.Chem.rdchem.Mol at 0x7f552468f048>, <rdkit.Chem.rdchem.Mol at 0x7f552468f098>, <rdkit.Chem.rdchem.Mol at 0x7f552468f0e8>, <rdkit.Chem.rdchem.Mol at 0x7f552468f138>, <rdkit.Chem.rdchem.Mol at 0x7f552468f188>, <rdkit.Chem.rdchem.Mol at 0x7f552468f1d8>, <rdkit.Chem.rdchem.Mol at 0x7f552468f228>, <rdkit.Chem.rdchem.Mol at 0x7f552468f278>, <rdkit.Chem.rdchem.Mol at 0x7f552468f2c8>, <rdkit.Chem.rdchem.Mol at 0x7f552468f318>, <rdkit.Chem.rdchem.Mol at 0x7f552468f368>, <rdkit.Chem.rdchem.Mol at 0x7f552468f3b8>])]
Create a Pandas DataFrame with the data so that we can explore it a bit.
Note The molecule renderings in this table are not optimal. I was unable to figure out how to get the SVG to render properly in the notebook. Still, this is hopefully better than nothing.
tbl = []
for row in alldata:
for r in row:
tid,docid,ref,tpl,_ = r
m = Chem.MolFromSmarts(tpl.smarts)
m.UpdatePropertyCache(False)
#svg = moltosvg(m,kekulize=False)
tbl.append((tid,tpl.numAtoms,tpl.avgNumMolAtoms.mean(),m,tpl.smarts,tpl.mcsTime))
df = pd.DataFrame(data=tbl,columns=('tid','numAtoms','avgNumMolAtoms','mol','smarts','time'))
PandasTools.RenderImagesInAllDataFrames(images=True)
df.head(5)
tid | numAtoms | avgNumMolAtoms | mol | smarts | time | |
---|---|---|---|---|---|---|
0 | 65 | 12 | 20.294118 | [#6]1:[#6]:[#6](-[#6]-[#7]2:[#6]:[#6,#7]:[#7,#6]:[#6,#7]:2):[#6]:[#6,#8]:[#6,#8]:1 | 0.046171 | |
1 | 65 | 16 | 26.081081 | [#6]-[#6]-[#7,#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17,#6])-[#7]1:[#6]:[#6,#7]:[#7,#6]:[#6,#7]:1 | 0.432312 | |
2 | 65 | 21 | 30.214286 | [#7]#[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1:[#6]:[#7]:[#7]:[#6]:1 | 0.608892 | |
3 | 65 | 14 | 22.500000 | [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 | 0.044816 | |
4 | 65 | 17 | 20.583333 | [#8]=[#6]1-,:[#6]-,:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-,:[#8]-,:[#6]2:[#6]-,:1:[#6]:[#6]:[#6]:[#6]:2 | 0.160467 |
How many "scaffolds" do we have in total?
len(df)
648
How many are reasonably sized?
len(df[df.numAtoms>6])
640
Not bad! It's still worth looking at the ones that are super small:
df[df.numAtoms<=6]
tid | numAtoms | avgNumMolAtoms | mol | smarts | time | |
---|---|---|---|---|---|---|
128 | 13001 | 6 | 33.538462 | [#6]1:[#6]:[#6]:[#6]:[#6]:[#6,#7]:1 | 0.010566 | |
188 | 15 | 5 | 11.400000 | [#6,#7,#8]-[#6,#7,#8]-[#6](-,=[#6,#8])-,=[#6,#8] | 0.001489 | |
189 | 15 | 6 | 16.300000 | [#7,#6,#8,#16]-,=[#6]1:,-[#7,#16]:,-[#7,#6,#8,#16]:,-[#6,#7]:[#16,#6,#7]:,-1 | 0.008936 | |
200 | 15 | 5 | 23.608696 | [#6,#7,#8]-,=[#6,#16](=,-[#8,#6])-[#7,#6]-,=[#6] | 0.005014 | |
206 | 15 | 6 | 21.000000 | [#6]1:[#6]:[#6]:[#6]:[#6,#7]:[#6]:1 | 0.015131 | |
223 | 10193 | 6 | 15.791667 | [#6]1:,-[#6,#7]:,-[#6,#8]:,-[#6]:,-[#6]:,-[#6,#7]:,-1 | 0.005510 | |
238 | 10193 | 5 | 11.900000 | [#7,#6]-[#6](-[#6,#7]-,=[#6,#8])-,=[#6,#7,#8] | 0.000738 | |
249 | 10193 | 5 | 11.400000 | [#6,#7,#8]-[#6,#7,#8]-[#6](-,=[#6,#8])-,=[#6,#8] | 0.001440 |
We can also render those better:
SVG(moltosvg(df[df.numAtoms<=6].iloc[0,3],kekulize=False,molSize=(250,150)))
SVG(moltosvg(df[df.numAtoms<=6].iloc[1,3],kekulize=False,molSize=(250,150)))
SVG(moltosvg(df[df.numAtoms<=6].iloc[2,3],kekulize=False,molSize=(250,150)))
SVG(moltosvg(df[df.numAtoms<=6].iloc[3,3],kekulize=False,molSize=(250,150)))
There's a lot more we can do with this set of scaffolds. There are more posts to come...