new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1569 hits with Last Name = 'jones' and Initial = 'rm'   
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50006257
PNG
(CHEMBL3233404)
Show SMILES [H][C@@]12CC(OO)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)CCCCCC |r,c:5|
Show InChI InChI=1S/C24H36O4/c1-6-7-8-9-12-23(2,3)16-13-20(25)22-18-15-17(28-26)10-11-19(18)24(4,5)27-21(22)14-16/h10,13-14,18-19,25-26H,6-9,11-12,15H2,1-5H3/t18-,19-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.0320n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50006257
PNG
(CHEMBL3233404)
Show SMILES [H][C@@]12CC(OO)=CC[C@@]1([H])C(C)(C)Oc1cc(cc(O)c21)C(C)(C)CCCCCC |r,c:5|
Show InChI InChI=1S/C24H36O4/c1-6-7-8-9-12-23(2,3)16-13-20(25)22-18-15-17(28-26)10-11-19(18)24(4,5)27-21(22)14-16/h10,13-14,18-19,25-26H,6-9,11-12,15H2,1-5H3/t18-,19-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.0320n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50356880
PNG
(CHEMBL1915536)
Show SMILES CNC1CN(C1)c1cc(NCC(C)(C)C)nc(N)n1
Show InChI InChI=1S/C13H24N6/c1-13(2,3)8-16-10-5-11(18-12(14)17-10)19-6-9(7-19)15-4/h5,9,15H,6-8H2,1-4H3,(H3,14,16,17,18)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.0340n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamas...


Bioorg Med Chem Lett 21: 6596-602 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.125
BindingDB Entry DOI: 10.7270/Q20C4W6C
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50200169
PNG
(6-methyl-1-(2',4'-dichlorophenyl)-N-piperidin-1-yl...)
Show SMILES Cc1ccc-2c(Cc3c(nn(c-23)-c2ccc(Cl)cc2Cl)C(=O)NN2CCCCC2)c1
Show InChI InChI=1S/C23H22Cl2N4O/c1-14-5-7-17-15(11-14)12-18-21(23(30)27-28-9-3-2-4-10-28)26-29(22(17)18)20-8-6-16(24)13-19(20)25/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,27,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.0370n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50200169
PNG
(6-methyl-1-(2',4'-dichlorophenyl)-N-piperidin-1-yl...)
Show SMILES Cc1ccc-2c(Cc3c(nn(c-23)-c2ccc(Cl)cc2Cl)C(=O)NN2CCCCC2)c1
Show InChI InChI=1S/C23H22Cl2N4O/c1-14-5-7-17-15(11-14)12-18-21(23(30)27-28-9-3-2-4-10-28)26-29(22(17)18)20-8-6-16(24)13-19(20)25/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,27,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.0370n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50346950
PNG
(CHEMBL485832)
Show SMILES NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |r,wU:25.29,16.16,wD:24.26,10.10,(29.24,2.21,;28.18,1.09,;28.63,-.39,;26.68,1.44,;25.63,.32,;26.07,-1.15,;25.02,-2.26,;23.54,-1.9,;22.28,-2.76,;21.07,-1.84,;19.56,-2.11,;18.6,-3.32,;16.7,-2.72,;17.22,-1.24,;16.07,-.08,;16.57,1.37,;18.08,1.66,;17.24,3.55,;17.28,5.09,;18.63,5.82,;20.18,5.78,;19.45,7.14,;16.72,1.91,;17.37,-.05,;18.71,-.83,;19.2,.35,;19.7,1.82,;20.59,.77,;21.58,-.4,;23.11,-.44,;24.15,.67,;14.56,-.37,;14.05,-1.82,;15.05,-2.99,;14.52,-4.44,)|
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27-/m1/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0600n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Mutant factor of the compound against mu-[K303E] with Opioid receptor kappa 1 for binding affinity


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50346950
PNG
(CHEMBL485832)
Show SMILES NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |r,wU:25.29,16.16,wD:24.26,10.10,(29.24,2.21,;28.18,1.09,;28.63,-.39,;26.68,1.44,;25.63,.32,;26.07,-1.15,;25.02,-2.26,;23.54,-1.9,;22.28,-2.76,;21.07,-1.84,;19.56,-2.11,;18.6,-3.32,;16.7,-2.72,;17.22,-1.24,;16.07,-.08,;16.57,1.37,;18.08,1.66,;17.24,3.55,;17.28,5.09,;18.63,5.82,;20.18,5.78,;19.45,7.14,;16.72,1.91,;17.37,-.05,;18.71,-.83,;19.2,.35,;19.7,1.82,;20.59,.77,;21.58,-.4,;23.11,-.44,;24.15,.67,;14.56,-.37,;14.05,-1.82,;15.05,-2.99,;14.52,-4.44,)|
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27-/m1/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0900n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Effect on binding affinity of mutational exchange of Glu297 in the Opioid receptor kappa 1 in transiently expressed rat cos-7 cells activity expresse...


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343152
PNG
(CHEMBL1773196 | N-(3-(3-((R)-3-(diisopropylamino)-...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C45H61N3O5/c1-31(2)48(32(3)4)23-21-39(36-15-8-7-9-16-36)40-25-33(17-19-42(40)51)14-11-22-46-44(53)26-34-12-10-13-35(24-34)28-45(5,6)47-29-43(52)37-18-20-41(50)38(27-37)30-49/h7-10,12-13,15-20,24-25,27,31-32,39,43,47,49-52H,11,14,21-23,26,28-30H2,1-6H3,(H,46,53)/t39-,43+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0910n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.120n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Effect on binding affinity of mutational exchange of Glu297 in the Opioid receptor kappa 1 in transiently expressed rat cos-7 cells activity expresse...


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem
PubMed
0.130n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor kappa 1 in COS-7 cells


J Med Chem 43: 1573-6 (2000)


BindingDB Entry DOI: 10.7270/Q2FF3T23
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50128835
PNG
(CHEMBL3629360)
Show SMILES O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)[C@@](O)(C3CCCCC3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C42H52N6O4/c49-37-17-15-35(36-16-18-39(51)45-40(36)37)38(50)27-43-23-19-30-11-13-31(14-12-30)20-24-47-25-21-32(22-26-47)28-48-29-44-41(46-48)42(52,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1,3-4,7-8,11-18,29,32,34,38,43,49-50,52H,2,5-6,9-10,19-28H2,(H,45,51)/t38-,42-/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.140n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Antagonist activity at muscarinic M2 receptor (unknown origin)


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50128835
PNG
(CHEMBL3629360)
Show SMILES O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)[C@@](O)(C3CCCCC3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C42H52N6O4/c49-37-17-15-35(36-16-18-39(51)45-40(36)37)38(50)27-43-23-19-30-11-13-31(14-12-30)20-24-47-25-21-32(22-26-47)28-48-29-44-41(46-48)42(52,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1,3-4,7-8,11-18,29,32,34,38,43,49-50,52H,2,5-6,9-10,19-28H2,(H,45,51)/t38-,42-/s2
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.160n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Antagonist activity at muscarinic M1 receptor (unknown origin)


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50087456
PNG
(17-Methyl-17'-cyclopropylmethyl-3'-hydroxy-6,6',7,...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@@H]3Cc1c2C[C@@]3(O)C6Cc7ccc(O)c8O[C@@H](c2[nH]c41)[C@]3(CCN6CC1CC1)c78)ccc5O |TLB:41:9:12:1.3.2,7:8:12:1.3.2,THB:22:21:17:35.33.34,26:40:17:35.33.34|
Show InChI InChI=1S/C37H39N3O5/c1-39-10-8-35-22-14-20-21-15-37(43)26-13-19-5-7-25(42)32-28(19)36(37,9-11-40(26)16-17-2-3-17)34(45-32)30(21)38-29(20)33(35)44-31-24(41)6-4-18(27(31)35)12-23(22)39/h4-7,17,22-23,26,33-34,38,41-43H,2-3,8-16H2,1H3/t22-,23?,26?,33-,34-,35-,36-,37+/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.160n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity using [3H]diprenorphine as the radioligand against K303E Opioid receptor mu 1 in COS-7 cells


J Med Chem 43: 1573-6 (2000)


BindingDB Entry DOI: 10.7270/Q2FF3T23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090099
PNG
(5'-Amidinomethyl-17-cyclopropylmethyl-6,7-didehydr...)
Show SMILES NC(=N)Cc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:12:13:25:17.23.22,31:14:25:17.23.22|
Show InChI InChI=1S/C28H30N4O3/c29-22(30)10-15-3-5-19-17(9-15)18-12-28(34)21-11-16-4-6-20(33)25-23(16)27(28,26(35-25)24(18)31-19)7-8-32(21)13-14-1-2-14/h3-6,9,14,21,26,31,33-34H,1-2,7-8,10-13H2,(H3,29,30)/t21?,26-,27-,28+/m0/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.214n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:18|
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.220n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 |r,c:18|
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.220n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090102
PNG
(5'-N-Biguanidino-17-cyclopropylmethyl-6,7-didehydr...)
Show SMILES NC(=N)N=C(N)Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |w:3.2,TLB:15:16:28:20.26.25,34:17:28:20.26.25|
Show InChI InChI=1S/C28H31N7O3/c29-25(30)34-26(31)32-15-4-5-18-16(10-15)17-11-28(37)20-9-14-3-6-19(36)23-21(14)27(28,24(38-23)22(17)33-18)7-8-35(20)12-13-1-2-13/h3-6,10,13,20,24,33,36-37H,1-2,7-9,11-12H2,(H6,29,30,31,32,34)/t20?,24-,27-,28+/m0/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.226n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090100
PNG
(CHEMBL319202 | Norbinaltorphimine (norBNI))
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45C(Oc1c24)c1[nH]c2CC4(O)[C@H]6Cc7ccc(O)c8OC(c2c1CC35O)C4(CCN6CC1CC1)c78 |TLB:24:23:48.27.26:43.41.42,3:4:38:7.13.12,32:48:23:43.41.42,THB:22:23:48.27.26:43.41.42,28:27:23:43.41.42|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-14-28-40(47)16-24-29(35-37(40,30(21)33(25)48-35)9-11-43(28)18-20-3-4-20)23-15-39(46)27-13-22-6-8-26(45)34-31(22)38(39,36(49-34)32(23)41-24)10-12-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27?,28-,35?,36?,37?,38+,39?,40?/m1/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.244n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50001714
PNG
(2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(1S,2...)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |THB:8:7:22.21:4.3|
Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
0.270n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor mu 1 in COS-7 cells


J Med Chem 43: 1573-6 (2000)


BindingDB Entry DOI: 10.7270/Q2FF3T23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50068379
PNG
(5'-[N-(N'-Cyano)guanidinyl]-17-cyclopropylmethyl-6...)
Show SMILES NC(Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O)=NC#N |w:34.42,TLB:11:12:24:16.22.21,30:13:24:16.22.21|
Show InChI InChI=1S/C28H28N6O3/c29-13-31-26(30)32-16-4-5-19-17(10-16)18-11-28(36)21-9-15-3-6-20(35)24-22(15)27(28,25(37-24)23(18)33-19)7-8-34(21)12-14-1-2-14/h3-6,10,14,21,25,33,35-36H,1-2,7-9,11-12H2,(H3,30,31,32)/t21?,25-,27-,28+/m0/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.270n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Effect on binding affinity of mutational exchange of Glu297 in the Opioid receptor kappa 1 in transiently expressed rat cos-7 cells activity expresse...


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343153
PNG
(CHEMBL1773197 | N-(3-(3-((R)-3-(diisopropylamino)-...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C45H62N4O6S/c1-31(2)49(32(3)4)24-22-38(36-16-9-8-10-17-36)39-26-33(18-20-41(39)50)15-12-23-46-44(53)27-34-13-11-14-35(25-34)29-45(5,6)47-30-43(52)37-19-21-42(51)40(28-37)48-56(7,54)55/h8-11,13-14,16-21,25-26,28,31-32,38,43,47-48,50-52H,12,15,22-24,27,29-30H2,1-7H3,(H,46,53)/t38-,43+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.276n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50001714
PNG
(2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(1S,2...)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |THB:8:7:22.21:4.3|
Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
0.280n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor kappa 1 in COS-7 cells


J Med Chem 43: 1573-6 (2000)


BindingDB Entry DOI: 10.7270/Q2FF3T23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50068379
PNG
(5'-[N-(N'-Cyano)guanidinyl]-17-cyclopropylmethyl-6...)
Show SMILES NC(Nc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O)=NC#N |w:34.42,TLB:11:12:24:16.22.21,30:13:24:16.22.21|
Show InChI InChI=1S/C28H28N6O3/c29-13-31-26(30)32-16-4-5-19-17(10-16)18-11-28(36)21-9-15-3-6-20(35)24-22(15)27(28,25(37-24)23(18)33-19)7-8-34(21)12-14-1-2-14/h3-6,10,14,21,25,33,35-36H,1-2,7-9,11-12H2,(H3,30,31,32)/t21?,25-,27-,28+/m0/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.290n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Mutant factor against mu-[K303E] with Opioid receptor kappa 1 for binding affinity


J Med Chem 41: 4911-4 (1999)


Article DOI: 10.1021/jm9805182
BindingDB Entry DOI: 10.7270/Q2K9387K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50128835
PNG
(CHEMBL3629360)
Show SMILES O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)[C@@](O)(C3CCCCC3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C42H52N6O4/c49-37-17-15-35(36-16-18-39(51)45-40(36)37)38(50)27-43-23-19-30-11-13-31(14-12-30)20-24-47-25-21-32(22-26-47)28-48-29-44-41(46-48)42(52,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1,3-4,7-8,11-18,29,32,34,38,43,49-50,52H,2,5-6,9-10,19-28H2,(H,45,51)/t38-,42-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.290n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343161
PNG
(5-((R)-2-(4-(4-(3-((R)-3-(diisopropylamino)-1-phen...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C44H55N3O5/c1-30(2)47(31(3)4)26-24-36(34-11-6-5-7-12-34)39-28-33(15-20-40(39)48)10-8-9-27-52-35-16-13-32(14-17-35)23-25-45-29-42(50)37-18-21-41(49)44-38(37)19-22-43(51)46-44/h5-7,11-22,28,30-31,36,42,45,48-50H,8-10,23-27,29H2,1-4H3,(H,46,51)/t36-,42+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.305n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343161
PNG
(5-((R)-2-(4-(4-(3-((R)-3-(diisopropylamino)-1-phen...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C44H55N3O5/c1-30(2)47(31(3)4)26-24-36(34-11-6-5-7-12-34)39-28-33(15-20-40(39)48)10-8-9-27-52-35-16-13-32(14-17-35)23-25-45-29-42(50)37-18-21-41(49)44-38(37)19-22-43(51)46-44/h5-7,11-22,28,30-31,36,42,45,48-50H,8-10,23-27,29H2,1-4H3,(H,46,51)/t36-,42+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.310n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50087456
PNG
(17-Methyl-17'-cyclopropylmethyl-3'-hydroxy-6,6',7,...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@@H]3Cc1c2C[C@@]3(O)C6Cc7ccc(O)c8O[C@@H](c2[nH]c41)[C@]3(CCN6CC1CC1)c78)ccc5O |TLB:41:9:12:1.3.2,7:8:12:1.3.2,THB:22:21:17:35.33.34,26:40:17:35.33.34|
Show InChI InChI=1S/C37H39N3O5/c1-39-10-8-35-22-14-20-21-15-37(43)26-13-19-5-7-25(42)32-28(19)36(37,9-11-40(26)16-17-2-3-17)34(45-32)30(21)38-29(20)33(35)44-31-24(41)6-4-18(27(31)35)12-23(22)39/h4-7,17,22-23,26,33-34,38,41-43H,2-3,8-16H2,1H3/t22-,23?,26?,33-,34-,35-,36-,37+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.320n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor kappa 1 in COS-7 cells


J Med Chem 43: 1573-6 (2000)


BindingDB Entry DOI: 10.7270/Q2FF3T23
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50001714
PNG
(2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(1S,2...)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |THB:8:7:22.21:4.3|
Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
0.330n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity using [3H]diprenorphine as the radioligand against K303E Opioid receptor mu 1 in COS-7 cells


J Med Chem 43: 1573-6 (2000)


BindingDB Entry DOI: 10.7270/Q2FF3T23
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50128837
PNG
(CHEMBL3629354)
Show SMILES CN1CCC(Cn2cnc(n2)C(O)(c2ccccc2)c2ccccc2)CC1
Show InChI InChI=1S/C22H26N4O/c1-25-14-12-18(13-15-25)16-26-17-23-21(24-26)22(27,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17-18,27H,12-16H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.340n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50128835
PNG
(CHEMBL3629360)
Show SMILES O[C@@H](CNCCc1ccc(CCN2CCC(Cn3cnc(n3)[C@@](O)(C3CCCCC3)c3ccccc3)CC2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C42H52N6O4/c49-37-17-15-35(36-16-18-39(51)45-40(36)37)38(50)27-43-23-19-30-11-13-31(14-12-30)20-24-47-25-21-32(22-26-47)28-48-29-44-41(46-48)42(52,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1,3-4,7-8,11-18,29,32,34,38,43,49-50,52H,2,5-6,9-10,19-28H2,(H,45,51)/t38-,42-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.350n/an/an/an/an/an/an/an/a



Pfizer

Curated by ChEMBL


Assay Description
Antagonist activity at muscarinic M4 receptor (unknown origin)


Bioorg Med Chem Lett 25: 5121-6 (2015)


BindingDB Entry DOI: 10.7270/Q2JQ12V7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090103
PNG
(5'-(Trimethylammonium)methyl-17-cyclopropylmethyl-...)
Show SMILES C[N+](C)(C)Cc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:13:14:26:18.24.23,32:15:26:18.24.23|
Show InChI InChI=1S/C30H35N3O3/c1-33(2,3)16-18-6-8-22-20(12-18)21-14-30(35)24-13-19-7-9-23(34)27-25(19)29(30,28(36-27)26(21)31-22)10-11-32(24)15-17-4-5-17/h6-9,12,17,24,28,31,35H,4-5,10-11,13-16H2,1-3H3/p+1/t24?,28-,29-,30+/m0/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.354n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50001714
PNG
(2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(1S,2...)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |THB:8:7:22.21:4.3|
Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
0.370n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity using [3H]diprenorphine as the radioligand against E297K mutant Opioid receptor kappa 1 in COS-7 cells


J Med Chem 43: 1573-6 (2000)


BindingDB Entry DOI: 10.7270/Q2FF3T23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50001714
PNG
(2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(1S,2...)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |THB:8:7:22.21:4.3|
Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
0.380n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity using [3H]diprenorphine as the radioligand against E297A mutant Opioid receptor kappa 1 in COS-7 cells


J Med Chem 43: 1573-6 (2000)


BindingDB Entry DOI: 10.7270/Q2FF3T23
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50087460
PNG
(17-cyclopropylmethyl-17'-cyclopropylmethyl-3'-hydr...)
Show SMILES COc1ccc2CC3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(CC8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |TLB:4:5:44:8.14.13,46:27:38:30.36.35,25:26:38:30.36.35,18:19:44:8.14.13|
Show InChI InChI=1S/C41H45N3O6/c1-48-27-9-7-23-15-29-41(47)17-25-24-16-40(46)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-2-3-20)36(49-34)32(24)42-33(25)37-39(41,31(23)35(27)50-37)11-13-44(29)19-21-4-5-21/h6-9,20-21,28-29,36-37,42,45-47H,2-5,10-19H2,1H3/t28?,29?,36-,37-,38-,39-,40+,41+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.390n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor kappa 1 in COS-7 cells


J Med Chem 43: 1573-6 (2000)


BindingDB Entry DOI: 10.7270/Q2FF3T23
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343154
PNG
(2-(3-((R)-2-((R)-2-(3,5-dihydroxyphenyl)-2-hydroxy...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3cc(O)cc(O)c3)c2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C43H57N3O5/c1-29(2)46(30(3)4)20-18-39(35-14-7-6-8-15-35)40-23-32(16-17-41(40)49)13-10-19-44-43(51)24-34-12-9-11-33(22-34)21-31(5)45-28-42(50)36-25-37(47)27-38(48)26-36/h6-9,11-12,14-17,22-23,25-27,29-31,39,42,45,47-50H,10,13,18-21,24,28H2,1-5H3,(H,44,51)/t31-,39-,42+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.397n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50067735
PNG
((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:17|
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3/t19-,20-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.490n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50067735
PNG
((6aR,10aR)-3-(1,1-Dimethyl-heptyl)-6,6,9-trimethyl...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |c:17|
Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3/t19-,20-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.490n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50090101
PNG
(5'-Amidino-17-cyclopropylmethyl-6,7-didehydro-4,5a...)
Show SMILES NC(=N)c1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:11:12:24:16.22.21,30:13:24:16.22.21|
Show InChI InChI=1S/C27H28N4O3/c28-25(29)15-3-5-18-16(9-15)17-11-27(33)20-10-14-4-6-19(32)23-21(14)26(27,24(34-23)22(17)30-18)7-8-31(20)12-13-1-2-13/h3-6,9,13,20,24,30,32-33H,1-2,7-8,10-12H2,(H3,28,29)/t20?,24-,26-,27+/m0/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.529n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity on HEK-293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1


J Med Chem 43: 2759-69 (2000)


BindingDB Entry DOI: 10.7270/Q2JD4W2W
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50087458
PNG
(17-Cyclopropylmethyl-17'-guanidinyl-6,6',7,7'-tetr...)
Show SMILES NC(=N)N1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c2C[C@@]3(O)C6Cc7ccc(O)c8O[C@@H](c2[nH]c41)[C@]3(CCN6CC1CC1)c78)ccc5O |TLB:44:11:14:3.5.4,9:10:14:3.5.4,THB:29:43:20:38.36.37,25:24:20:38.36.37|
Show InChI InChI=1S/C37H39N5O6/c38-33(39)42-10-8-35-26-18-4-6-22(44)30(26)48-32(35)28-20(14-37(35,46)24(42)12-18)19-13-36(45)23-11-17-3-5-21(43)29-25(17)34(36,31(47-29)27(19)40-28)7-9-41(23)15-16-1-2-16/h3-6,16,23-24,31-32,40,43-46H,1-2,7-15H2,(H3,38,39)/t23?,24?,31-,32-,34-,35-,36+,37+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.570n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor kappa 1r in COS-7 cells


J Med Chem 43: 1573-6 (2000)


BindingDB Entry DOI: 10.7270/Q2FF3T23
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.580n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.580n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50343157
PNG
(CHEMBL1773264 | N-(5-((R)-2-(4-(4-(3-((R)-3-(diiso...)
Show SMILES CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1O)C(C)C |r|
Show InChI InChI=1S/C42H57N3O6S/c1-30(2)45(31(3)4)25-23-37(34-12-7-6-8-13-34)38-27-33(16-20-40(38)46)11-9-10-26-51-36-18-14-32(15-19-36)22-24-43-29-42(48)35-17-21-41(47)39(28-35)44-52(5,49)50/h6-8,12-21,27-28,30-31,37,42-44,46-48H,9-11,22-26,29H2,1-5H3/t37-,42+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.634n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2759-63 (2011)


Article DOI: 10.1016/j.bmcl.2010.10.132
BindingDB Entry DOI: 10.7270/Q2G73F1B
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50006253
PNG
(A-836339 | CHEMBL1668519)
Show SMILES COCCn1c(C)c(C)s\c1=N/C(=O)C1C(C)(C)C1(C)C
Show InChI InChI=1S/C16H26N2O2S/c1-10-11(2)21-14(18(10)8-9-20-7)17-13(19)12-15(3,4)16(12,5)6/h12H,8-9H2,1-7H3/b17-14-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.640n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50006253
PNG
(A-836339 | CHEMBL1668519)
Show SMILES COCCn1c(C)c(C)s\c1=N/C(=O)C1C(C)(C)C1(C)C
Show InChI InChI=1S/C16H26N2O2S/c1-10-11(2)21-14(18(10)8-9-20-7)17-13(19)12-15(3,4)16(12,5)6/h12H,8-9H2,1-7H3/b17-14-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.640n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
0.690n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50072775
PNG
(2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
0.690n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50006265
PNG
(CHEMBL3234672)
Show SMILES CC1(C)Cc2ccc(cc2[C@@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1)C#N |r|
Show InChI InChI=1S/C21H18ClN3O/c1-21(2)10-13-4-3-12(11-23)7-16(13)19(21)25-20(26)18-9-14-8-15(22)5-6-17(14)24-18/h3-9,19,24H,10H2,1-2H3,(H,25,26)/t19-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.710n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50006265
PNG
(CHEMBL3234672)
Show SMILES CC1(C)Cc2ccc(cc2[C@@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1)C#N |r|
Show InChI InChI=1S/C21H18ClN3O/c1-21(2)10-13-4-3-12(11-23)7-16(13)19(21)25-20(26)18-9-14-8-15(22)5-6-17(14)24-18/h3-9,19,24H,10H2,1-2H3,(H,25,26)/t19-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.710n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to CB2 receptor (unknown origin)


Cell Chem Biol 56: 8224-56 (2013)


Article DOI: 10.1021/jm4005626
BindingDB Entry DOI: 10.7270/Q2B859M5
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1569 total )  |  Next  |  Last  >>
Jump to: