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Compile Data Set for Download or QSAR

Found 5151 hits with Last Name = 'zhou' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092959
PNG
(4-{1-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-vinyl}...)
Show SMILES CCOC(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H36N2O5S/c1-4-35-28(31)30-19-15-24(16-20-30)29-17-13-23(14-18-29)21(2)22-5-9-26(10-6-22)36(32,33)27-11-7-25(34-3)8-12-27/h5-12,23-24H,2,4,13-20H2,1,3H3
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0.110n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377656
PNG
(CHEMBL259534)
Show SMILES Clc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)-n2ccccc2=O)nc1
Show InChI InChI=1S/C24H17ClN4O3/c25-17-10-13-21(26-15-17)28-24(32)19-5-1-2-6-20(19)27-23(31)16-8-11-18(12-9-16)29-14-4-3-7-22(29)30/h1-15H,(H,27,31)(H,26,28,32)
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0.140n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectr...


Eur J Med Chem 95: 388-99 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.052
BindingDB Entry DOI: 10.7270/Q29G5PH4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092961
PNG
(1-(isopropylsulfonyl)-4-(4-(1-(4-(4-methoxyphenyls...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=C)C1CCN(CC1)C1CCN(CC1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C28H38N2O5S2/c1-21(2)37(33,34)30-19-15-25(16-20-30)29-17-13-24(14-18-29)22(3)23-5-9-27(10-6-23)36(31,32)28-11-7-26(35-4)8-12-28/h5-12,21,24-25H,3,13-20H2,1-2,4H3
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0.160n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50355491
PNG
(CHEMBL1835870)
Show SMILES Nc1nc(Nc2ccc(cc2)[C@H]2CC[C@@H](CC2)N2CCOCC2)nn1-c1ccccn1
Show InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)/t18-,20-
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0.170n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLT3 by radiometric assay


J Med Chem 55: 725-34 (2012)


Article DOI: 10.1021/jm201198w
BindingDB Entry DOI: 10.7270/Q2GQ6Z6R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092969
PNG
(CHEMBL74117 | Cyclopropyl-(4-{1-[4-(4-methoxy-benz...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=C)C1CCN(CC1)C1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C29H36N2O4S/c1-21(22-5-9-27(10-6-22)36(33,34)28-11-7-26(35-2)8-12-28)23-13-17-30(18-14-23)25-15-19-31(20-16-25)29(32)24-3-4-24/h5-12,23-25H,1,3-4,13-20H2,2H3
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0.260n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092958
PNG
(4-(4-(1-(4-(4-methoxyphenylsulfonyl)phenyl)vinyl)p...)
Show SMILES CCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H38N2O5S2/c1-4-21-36(31,32)30-19-15-25(16-20-30)29-17-13-24(14-18-29)22(2)23-5-9-27(10-6-23)37(33,34)28-11-7-26(35-3)8-12-28/h5-12,24-25H,2,4,13-21H2,1,3H3
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0.290n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092962
PNG
(4-{1-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-vinyl}...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=C)C1CCN(CC1)C1CCN(CC1)C(=O)OCC(C)C
Show InChI InChI=1S/C30H40N2O5S/c1-22(2)21-37-30(33)32-19-15-26(16-20-32)31-17-13-25(14-18-31)23(3)24-5-9-28(10-6-24)38(34,35)29-11-7-27(36-4)8-12-29/h5-12,22,25-26H,3,13-21H2,1-2,4H3
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0.300n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092968
PNG
(4-{1-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-vinyl}...)
Show SMILES CCCCOC(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H40N2O5S/c1-4-5-22-37-30(33)32-20-16-26(17-21-32)31-18-14-25(15-19-31)23(2)24-6-10-28(11-7-24)38(34,35)29-12-8-27(36-3)9-13-29/h6-13,25-26H,2,4-5,14-22H2,1,3H3
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0.350n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092974
PNG
(1'-Benzenesulfonyl-4-{1-[4-(4-methoxy-benzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=C)C1CCN(CC1)C1CCN(CC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H36N2O5S2/c1-24(25-8-12-29(13-9-25)39(34,35)30-14-10-28(38-2)11-15-30)26-16-20-32(21-17-26)27-18-22-33(23-19-27)40(36,37)31-6-4-3-5-7-31/h3-15,26-27H,1,16-23H2,2H3
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0.360n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092960
PNG
(1'-(Butane-1-sulfonyl)-4-{1-[4-(4-methoxy-benzenes...)
Show SMILES CCCCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C29H40N2O5S2/c1-4-5-22-37(32,33)31-20-16-26(17-21-31)30-18-14-25(15-19-30)23(2)24-6-10-28(11-7-24)38(34,35)29-12-8-27(36-3)9-13-29/h6-13,25-26H,2,4-5,14-22H2,1,3H3
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0.380n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092965
PNG
(1-(4-(4-(1-(4-(4-methoxyphenylsulfonyl)phenyl)viny...)
Show SMILES CCCC(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C29H38N2O4S/c1-4-5-29(32)31-20-16-25(17-21-31)30-18-14-24(15-19-30)22(2)23-6-10-27(11-7-23)36(33,34)28-12-8-26(35-3)9-13-28/h6-13,24-25H,2,4-5,14-21H2,1,3H3
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0.380n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092973
PNG
(4-{1-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-vinyl}...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=C)C1CCN(CC1)C1CCN(CC1)C(=O)OC(C)C
Show InChI InChI=1S/C29H38N2O5S/c1-21(2)36-29(32)31-19-15-25(16-20-31)30-17-13-24(14-18-30)22(3)23-5-9-27(10-6-23)37(33,34)28-11-7-26(35-4)8-12-28/h5-12,21,24-25H,3,13-20H2,1-2,4H3
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0.410n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092963
PNG
(4-{1-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-vinyl}...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=C)C1CCN(CC1)C1CCN(CC1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C33H38N2O5S/c1-25(27-8-12-31(13-9-27)41(37,38)32-14-10-30(39-2)11-15-32)28-16-20-34(21-17-28)29-18-22-35(23-19-29)33(36)40-24-26-6-4-3-5-7-26/h3-15,28-29H,1,16-24H2,2H3
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0.450n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092970
PNG
(1'-Ethanesulfonyl-4-{1-[4-(4-methoxy-benzenesulfon...)
Show SMILES CCS(=O)(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C27H36N2O5S2/c1-4-35(30,31)29-19-15-24(16-20-29)28-17-13-23(14-18-28)21(2)22-5-9-26(10-6-22)36(32,33)27-11-7-25(34-3)8-12-27/h5-12,23-24H,2,4,13-20H2,1,3H3
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0.460n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50297321
PNG
(CHEMBL551613 | Isoindolin-2-yl(4-(spiro[chromene-2...)
Show SMILES O=C(N1Cc2ccccc2C1)c1ccc(cc1)C1=CC2(CCNCC2)Oc2ccccc12
Show InChI InChI=1S/C28H26N2O2/c31-27(30-18-22-5-1-2-6-23(22)19-30)21-11-9-20(10-12-21)25-17-28(13-15-29-16-14-28)32-26-8-4-3-7-24(25)26/h1-12,17,29H,13-16,18-19H2
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0.530n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells


J Med Chem 52: 5685-702 (2009)


Article DOI: 10.1021/jm900773n
BindingDB Entry DOI: 10.7270/Q2VD6ZH3
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50156056
PNG
(CHEMBL188143 | [4-(4-Chloro-phenyl)-piperidin-3-yl...)
Show SMILES COC(=O)CSCC1CNCCC1c1ccc(Cl)cc1
Show InChI InChI=1S/C15H20ClNO2S/c1-19-15(18)10-20-9-12-8-17-7-6-14(12)11-2-4-13(16)5-3-11/h2-5,12,14,17H,6-10H2,1H3
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0.560n/an/an/an/an/an/an/an/a



Acenta Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand


J Med Chem 47: 5821-4 (2004)


Article DOI: 10.1021/jm040117o
BindingDB Entry DOI: 10.7270/Q2Q81DVF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092972
PNG
(4-{1-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-vinyl}...)
Show SMILES CCCOC(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C29H38N2O5S/c1-4-21-36-29(32)31-19-15-25(16-20-31)30-17-13-24(14-18-30)22(2)23-5-9-27(10-6-23)37(33,34)28-11-7-26(35-3)8-12-28/h5-12,24-25H,2,4,13-21H2,1,3H3
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0.590n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50260083
PNG
(CHEMBL4104956)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]c(cc12)C#CCOC
Show InChI InChI=1S/C26H23F2N3O5S/c1-4-37(33,34)30-18-8-10-23(36-24-9-7-16(27)12-22(24)28)19(14-18)21-15-31(2)26(32)25-20(21)13-17(29-25)6-5-11-35-3/h7-10,12-15,29-30H,4,11H2,1-3H3
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0.600n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 60: 4533-4558 (2017)


BindingDB Entry DOI: 10.7270/Q27P91VQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50260067
PNG
(CHEMBL4078267 | US9957263, Example 78)
Show SMILES CC(=O)Nc1ccc(CNc2cccc(Oc3ccc(cc3-c3cn(C)c(=O)c4[nH]ccc34)S(C)(=O)=O)c2)cc1
Show InChI InChI=1S/C30H28N4O5S/c1-19(35)33-21-9-7-20(8-10-21)17-32-22-5-4-6-23(15-22)39-28-12-11-24(40(3,37)38)16-26(28)27-18-34(2)30(36)29-25(27)13-14-31-29/h4-16,18,31-32H,17H2,1-3H3,(H,33,35)
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0.600n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged BRD4 bromodomain 2 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins follo...


J Med Chem 60: 4533-4558 (2017)


BindingDB Entry DOI: 10.7270/Q27P91VQ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50437440
PNG
(CHEMBL2409219)
Show SMILES COc1cc([C@@H]2Nc3ccc(cc3[C@@H]3[C@H]2Cc2ccccc32)C(N)=N)c(cc1O)-c1ccccc1C(O)=O
Show InChI InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)19-8-4-5-9-20(19)31(36)37)29-24-12-16-6-2-3-7-18(16)28(24)23-13-17(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1
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0.620n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human coagulation factor 7A


Bioorg Med Chem Lett 23: 2432-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.013
BindingDB Entry DOI: 10.7270/Q2R78GN6
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50437440
PNG
(CHEMBL2409219)
Show SMILES COc1cc([C@@H]2Nc3ccc(cc3[C@@H]3[C@H]2Cc2ccccc32)C(N)=N)c(cc1O)-c1ccccc1C(O)=O
Show InChI InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)19-8-4-5-9-20(19)31(36)37)29-24-12-16-6-2-3-7-18(16)28(24)23-13-17(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1
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0.620n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human coagulation factor 7A


Bioorg Med Chem Lett 23: 2432-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.013
BindingDB Entry DOI: 10.7270/Q2R78GN6
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50156052
PNG
(2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmeth...)
Show SMILES CN1CCC(C(CSCC(=O)N2CCCCC2)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H29ClN2OS/c1-22-12-9-19(16-5-7-18(21)8-6-16)17(13-22)14-25-15-20(24)23-10-3-2-4-11-23/h5-8,17,19H,2-4,9-15H2,1H3
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0.680n/an/an/an/an/an/an/an/a



Acenta Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand


J Med Chem 47: 5821-4 (2004)


Article DOI: 10.1021/jm040117o
BindingDB Entry DOI: 10.7270/Q2Q81DVF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50297339
PNG
(CHEMBL557458 | N,N-Diethyl-2-hydroxy-4-(spiro[chro...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1O)C1=CC2(CCNCC2)Oc2ccccc12
Show InChI InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)19-10-9-17(15-21(19)27)20-16-24(11-13-25-14-12-24)29-22-8-6-5-7-18(20)22/h5-10,15-16,25,27H,3-4,11-14H2,1-2H3
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0.690n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells


J Med Chem 52: 5685-702 (2009)


Article DOI: 10.1021/jm900773n
BindingDB Entry DOI: 10.7270/Q2VD6ZH3
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50156036
PNG
(2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmeth...)
Show SMILES CC(C)NC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
Show InChI InChI=1S/C18H27ClN2OS/c1-13(2)20-18(22)12-23-11-15-10-21(3)9-8-17(15)14-4-6-16(19)7-5-14/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)
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0.800n/an/an/an/an/an/an/an/a



Acenta Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand


J Med Chem 47: 5821-4 (2004)


Article DOI: 10.1021/jm040117o
BindingDB Entry DOI: 10.7270/Q2Q81DVF
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50213144
PNG
(CHEMBL233184 | morpholin-4-yl-acetic acid 4-(1,1-d...)
Show SMILES CCCCCCC(C)(C)c1ccc(c(COC(=O)CN2CCOCC2)c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C30H43NO3/c1-6-7-8-9-12-30(4,5)27-10-11-28(25-18-23(2)17-24(3)19-25)26(20-27)22-34-29(32)21-31-13-15-33-16-14-31/h10-11,17-20H,6-9,12-16,21-22H2,1-5H3
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0.810n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from cloned human CB2 receptor


Bioorg Med Chem Lett 17: 3652-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.059
BindingDB Entry DOI: 10.7270/Q2GM8703
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50481609
PNG
(CHEMBL610504)
Show SMILES CN1C(=O)c2ccc(Nc3ccc(I)cc3)cc2C1=O
Show InChI InChI=1S/C15H11IN2O2/c1-18-14(19)12-7-6-11(8-13(12)15(18)20)17-10-4-2-9(16)3-5-10/h2-8,17H,1H3
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0.900n/an/an/an/an/an/an/an/a



Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain


Bioorg Med Chem 18: 1337-43 (2010)


BindingDB Entry DOI: 10.7270/Q2445Q9V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50260067
PNG
(CHEMBL4078267 | US9957263, Example 78)
Show SMILES CC(=O)Nc1ccc(CNc2cccc(Oc3ccc(cc3-c3cn(C)c(=O)c4[nH]ccc34)S(C)(=O)=O)c2)cc1
Show InChI InChI=1S/C30H28N4O5S/c1-19(35)33-21-9-7-20(8-10-21)17-32-22-5-4-6-23(15-22)39-28-12-11-24(40(3,37)38)16-26(28)27-18-34(2)30(36)29-25(27)13-14-31-29/h4-16,18,31-32H,17H2,1-3H3,(H,33,35)
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0.900n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 60: 4533-4558 (2017)


BindingDB Entry DOI: 10.7270/Q27P91VQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50297329
PNG
((R)-N,N-diethyl-4-(spiro[chroman-2,4'-piperidine]-...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@H]1CC2(CCNCC2)Oc2ccccc12
Show InChI InChI=1S/C24H30N2O2/c1-3-26(4-2)23(27)19-11-9-18(10-12-19)21-17-24(13-15-25-16-14-24)28-22-8-6-5-7-20(21)22/h5-12,21,25H,3-4,13-17H2,1-2H3/t21-/m1/s1
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0.930n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells


J Med Chem 52: 5685-702 (2009)


Article DOI: 10.1021/jm900773n
BindingDB Entry DOI: 10.7270/Q2VD6ZH3
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50156042
PNG
(2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmeth...)
Show SMILES CN1CCC(C(CSCCO)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H22ClNOS/c1-17-7-6-15(12-2-4-14(16)5-3-12)13(10-17)11-19-9-8-18/h2-5,13,15,18H,6-11H2,1H3
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0.940n/an/an/an/an/an/an/an/a



Acenta Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand


J Med Chem 47: 5821-4 (2004)


Article DOI: 10.1021/jm040117o
BindingDB Entry DOI: 10.7270/Q2Q81DVF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092964
PNG
(4-{1-[4-(4-Methoxy-benzenesulfonyl)-phenyl]-vinyl}...)
Show SMILES COC(=O)N1CCC(CC1)N1CCC(CC1)C(=C)c1ccc(cc1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C27H34N2O5S/c1-20(22-12-16-28(17-13-22)23-14-18-29(19-15-23)27(30)34-3)21-4-8-25(9-5-21)35(31,32)26-10-6-24(33-2)7-11-26/h4-11,22-23H,1,12-19H2,2-3H3
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0.991n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177016
PNG
(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/m0/s1
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50156036
PNG
(2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmeth...)
Show SMILES CC(C)NC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
Show InChI InChI=1S/C18H27ClN2OS/c1-13(2)20-18(22)12-23-11-15-10-21(3)9-8-17(15)14-4-6-16(19)7-5-14/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)
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1n/an/an/an/an/an/an/an/a



Acenta Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake by the dopamine transporter from rat synaptosomal nerve endings by using [3H]DA as radioligand


J Med Chem 47: 5821-4 (2004)


Article DOI: 10.1021/jm040117o
BindingDB Entry DOI: 10.7270/Q2Q81DVF
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50213141
PNG
(4-(1,1-dimethyl-heptyl)-2'-methoxy-biphenyl-2-ol |...)
Show SMILES CCCCCCC(C)(C)c1ccc(c(O)c1)-c1ccccc1OC
Show InChI InChI=1S/C22H30O2/c1-5-6-7-10-15-22(2,3)17-13-14-18(20(23)16-17)19-11-8-9-12-21(19)24-4/h8-9,11-14,16,23H,5-7,10,15H2,1-4H3
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1n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from cloned human CB2 receptor


Bioorg Med Chem Lett 17: 3652-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.059
BindingDB Entry DOI: 10.7270/Q2GM8703
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50192752
PNG
(CHEMBL3905741)
Show SMILES COc1ncnc(N2Cc3cn(nc3[C@H]2C(C)C)-c2cccc(c2)S(C)(=O)=O)c1F
Show InChI InChI=1S/C20H22FN5O3S/c1-12(2)18-17-13(9-25(18)19-16(21)20(29-3)23-11-22-19)10-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-8,10-12,18H,9H2,1-4H3/t18-/m1/s1
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177012
PNG
(CHEMBL3814153 | US10144715, Compound 7-32)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/m0/s1
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092957
PNG
(4-(1-(4-(4-methoxyphenylsulfonyl)phenyl)vinyl)-1-(...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=C)C1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C25H32N2O3S/c1-19(21-13-17-27(18-14-21)22-11-15-26-16-12-22)20-3-7-24(8-4-20)31(28,29)25-9-5-23(30-2)6-10-25/h3-10,21-22,26H,1,11-18H2,2H3
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1.10n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50156036
PNG
(2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmeth...)
Show SMILES CC(C)NC(=O)CSCC1CN(C)CCC1c1ccc(Cl)cc1
Show InChI InChI=1S/C18H27ClN2OS/c1-13(2)20-18(22)12-23-11-15-10-21(3)9-8-17(15)14-4-6-16(19)7-5-14/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)
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1.10n/an/an/an/an/an/an/an/a



Acenta Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand


J Med Chem 47: 5821-4 (2004)


Article DOI: 10.1021/jm040117o
BindingDB Entry DOI: 10.7270/Q2Q81DVF
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50260084
PNG
(CHEMBL4096313 | US9957263, Example 110)
Show SMILES Cn1cc(-c2cc(ccc2N[C@H]2CC[C@@H](CC2)NCc2ccc3ccccc3c2)S(C)(=O)=O)c2cc[nH]c2c1=O
Show InChI InChI=1S/C32H34N4O3S/c1-36-20-29(27-15-16-33-31(27)32(36)37)28-18-26(40(2,38)39)13-14-30(28)35-25-11-9-24(10-12-25)34-19-21-7-8-22-5-3-4-6-23(22)17-21/h3-8,13-18,20,24-25,33-35H,9-12,19H2,1-2H3/t24-,25-
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1.10n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of BRD4 in human HepG2 cells assessed as upregulation of ApoA1 by luciferase reporter gene assay


J Med Chem 60: 4533-4558 (2017)


BindingDB Entry DOI: 10.7270/Q27P91VQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50297316
PNG
(CHEMBL561882 | N,N-Diisopropyl-4-(spiro[chromene-2...)
Show SMILES CC(C)N(C(C)C)C(=O)c1ccc(cc1)C1=CC2(CCNCC2)Oc2ccccc12
Show InChI InChI=1S/C26H32N2O2/c1-18(2)28(19(3)4)25(29)21-11-9-20(10-12-21)23-17-26(13-15-27-16-14-26)30-24-8-6-5-7-22(23)24/h5-12,17-19,27H,13-16H2,1-4H3
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1.20n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells


J Med Chem 52: 5685-702 (2009)


Article DOI: 10.1021/jm900773n
BindingDB Entry DOI: 10.7270/Q2VD6ZH3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50297338
PNG
(CHEMBL562873 | N,N-Diethyl-2-fluoro-4-(spiro[chrom...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1F)C1=CC2(CCNCC2)Oc2ccccc12
Show InChI InChI=1S/C24H27FN2O2/c1-3-27(4-2)23(28)19-10-9-17(15-21(19)25)20-16-24(11-13-26-14-12-24)29-22-8-6-5-7-18(20)22/h5-10,15-16,26H,3-4,11-14H2,1-2H3
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1.20n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells


J Med Chem 52: 5685-702 (2009)


Article DOI: 10.1021/jm900773n
BindingDB Entry DOI: 10.7270/Q2VD6ZH3
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50260065
PNG
(CHEMBL4088597 | US9957263, Example 63)
Show SMILES CCS(=O)(=O)c1ccc(OCC2CC2(F)F)c(c1)-c1cn(C)c(=O)c2[nH]c(cc12)C#CCN(C)C
Show InChI InChI=1S/C25H27F2N3O4S/c1-5-35(32,33)18-8-9-22(34-15-16-13-25(16,26)27)19(12-18)21-14-30(4)24(31)23-20(21)11-17(28-23)7-6-10-29(2)3/h8-9,11-12,14,16,28H,5,10,13,15H2,1-4H3
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1.30n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated histone H4 as substrate after 1 hr by Al...


J Med Chem 60: 4533-4558 (2017)


BindingDB Entry DOI: 10.7270/Q27P91VQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5


(Homo sapiens (Human))
BDBM50092966
PNG
(1-(benzylsulfonyl)-4-(4-(1-(4-(4-methoxyphenylsulf...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=C)C1CCN(CC1)C1CCN(CC1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C32H38N2O5S2/c1-25(27-8-12-31(13-9-27)41(37,38)32-14-10-30(39-2)11-15-32)28-16-20-33(21-17-28)29-18-22-34(23-19-29)40(35,36)24-26-6-4-3-5-7-26/h3-15,28-29H,1,16-24H2,2H3
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1.40n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


Bioorg Med Chem Lett 17: 2260-6 (2007)


BindingDB Entry DOI: 10.7270/Q2668H0S
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50297331
PNG
(CHEMBL550472 | N,N-Diethyl-5-(spiro[chromene-2,4'-...)
Show SMILES CCN(CC)C(=O)c1ccc(s1)C1=CC2(CCNCC2)Oc2ccccc12
Show InChI InChI=1S/C22H26N2O2S/c1-3-24(4-2)21(25)20-10-9-19(27-20)17-15-22(11-13-23-14-12-22)26-18-8-6-5-7-16(17)18/h5-10,15,23H,3-4,11-14H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells


J Med Chem 52: 5685-702 (2009)


Article DOI: 10.1021/jm900773n
BindingDB Entry DOI: 10.7270/Q2VD6ZH3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50297328
PNG
((+/-)-N,N-Diethyl-4-(spiro[chroman-2,4'-piperidine...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)C1CC2(CCNCC2)Oc2ccccc12
Show InChI InChI=1S/C24H30N2O2/c1-3-26(4-2)23(27)19-11-9-18(10-12-19)21-17-24(13-15-25-16-14-24)28-22-8-6-5-7-20(21)22/h5-12,21,25H,3-4,13-17H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells


J Med Chem 52: 5685-702 (2009)


Article DOI: 10.1021/jm900773n
BindingDB Entry DOI: 10.7270/Q2VD6ZH3
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50260083
PNG
(CHEMBL4104956)
Show SMILES CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)c2[nH]c(cc12)C#CCOC
Show InChI InChI=1S/C26H23F2N3O5S/c1-4-37(33,34)30-18-8-10-23(36-24-9-7-16(27)12-22(24)28)19(14-18)21-15-31(2)26(32)25-20(21)13-17(29-25)6-5-11-35-3/h7-10,12-15,29-30H,4,11H2,1-3H3
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1.60n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 60: 4533-4558 (2017)


BindingDB Entry DOI: 10.7270/Q27P91VQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213155
PNG
(4-(1,1-dimethyl-heptyl)-2',6'-dimethyl-biphenyl-2-...)
Show SMILES CCCCCCC(C)(C)c1ccc(c(O)c1)-c1c(C)cccc1C
Show InChI InChI=1S/C23H32O/c1-6-7-8-9-15-23(4,5)19-13-14-20(21(24)16-19)22-17(2)11-10-12-18(22)3/h10-14,16,24H,6-9,15H2,1-5H3
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1.70n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from cloned human CB1 receptor


Bioorg Med Chem Lett 17: 3652-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.059
BindingDB Entry DOI: 10.7270/Q2GM8703
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50213164
PNG
(4-(1-hexyl-cyclohexyl)-3',5'-dimethyl-biphenyl-2-o...)
Show SMILES CCCCCCC1(CCCCC1)c1ccc(c(O)c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C26H36O/c1-4-5-6-8-13-26(14-9-7-10-15-26)23-11-12-24(25(27)19-23)22-17-20(2)16-21(3)18-22/h11-12,16-19,27H,4-10,13-15H2,1-3H3
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1.70n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from cloned human CB2 receptor


Bioorg Med Chem Lett 17: 3652-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.059
BindingDB Entry DOI: 10.7270/Q2GM8703
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213141
PNG
(4-(1,1-dimethyl-heptyl)-2'-methoxy-biphenyl-2-ol |...)
Show SMILES CCCCCCC(C)(C)c1ccc(c(O)c1)-c1ccccc1OC
Show InChI InChI=1S/C22H30O2/c1-5-6-7-10-15-22(2,3)17-13-14-18(20(23)16-17)19-11-8-9-12-21(19)24-4/h8-9,11-14,16,23H,5-7,10,15H2,1-4H3
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1.70n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from cloned human CB1 receptor


Bioorg Med Chem Lett 17: 3652-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.059
BindingDB Entry DOI: 10.7270/Q2GM8703
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50260066
PNG
(CHEMBL4067346 | US9957263, Example 4)
Show SMILES CCS(=O)(=O)Nc1cc(c(Oc2ccc(F)cc2F)cc1CN1CCOCC1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C27H28F2N4O5S/c1-3-39(35,36)31-23-14-20(21-16-32(2)27(34)26-19(21)6-7-30-26)25(38-24-5-4-18(28)13-22(24)29)12-17(23)15-33-8-10-37-11-9-33/h4-7,12-14,16,30-31H,3,8-11,15H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



University of Texas Medical Branch

Curated by ChEMBL


Assay Description
Inhibition of His-tagged BRD4 bromodomain 2 (E352 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 60: 4533-4558 (2017)


BindingDB Entry DOI: 10.7270/Q27P91VQ
More data for this
Ligand-Target Pair
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