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Compile Data Set for Download or QSAR

Found 2702 hits with Last Name = 'duncan' and Initial = 'k'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374645
PNG
(CHEMBL272939)
Show SMILES CCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C24H32O8/c1-5-29-13-31-17-10-16(21(26)28-4)23(2)8-6-15-22(27)32-18(14-7-9-30-12-14)11-24(15,3)20(23)19(17)25/h7,9,12,15-18,20H,5-6,8,10-11,13H2,1-4H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374634
PNG
(CHEMBL258098)
Show SMILES COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374633
PNG
(CHEMBL271078)
Show SMILES COC(=O)[C@@H]1C[C@H](OCOC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C25H34O8/c1-14(2)31-13-32-18-10-17(22(27)29-5)24(3)8-6-16-23(28)33-19(15-7-9-30-12-15)11-25(16,4)21(24)20(18)26/h7,9,12,14,16-19,21H,6,8,10-11,13H2,1-5H3/t16-,17-,18-,19-,21-,24-,25-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells


Bioorg Med Chem 17: 1370-80 (2009)


Article DOI: 10.1016/j.bmc.2008.12.012
BindingDB Entry DOI: 10.7270/Q25H7G4K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374637
PNG
(CHEMBL271077)
Show SMILES COC(=O)[C@@H]1C[C@H](OCOCCF)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C24H31FO8/c1-23-6-4-15-22(28)33-18(14-5-8-30-12-14)11-24(15,2)20(23)19(26)17(32-13-31-9-7-25)10-16(23)21(27)29-3/h5,8,12,15-18,20H,4,6-7,9-11,13H2,1-3H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374638
PNG
(CHEMBL258285)
Show SMILES CCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C25H34O8/c1-5-9-31-14-32-18-11-17(22(27)29-4)24(2)8-6-16-23(28)33-19(15-7-10-30-13-15)12-25(16,3)21(24)20(18)26/h7,10,13,16-19,21H,5-6,8-9,11-12,14H2,1-4H3/t16-,17-,18-,19-,21-,24-,25-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells


Bioorg Med Chem 17: 1370-80 (2009)


Article DOI: 10.1016/j.bmc.2008.12.012
BindingDB Entry DOI: 10.7270/Q25H7G4K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50216132
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(2...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1Br |r|
Show InChI InChI=1S/C23H27BrO8/c1-11(25)31-15-9-14(20(27)29-4)22(2)7-5-13-21(28)32-16(12-6-8-30-19(12)24)10-23(13,3)18(22)17(15)26/h6,8,13-16,18H,5,7,9-10H2,1-4H3/t13-,14-,15-,16-,18-,22-,23-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells


Bioorg Med Chem 17: 1370-80 (2009)


Article DOI: 10.1016/j.bmc.2008.12.012
BindingDB Entry DOI: 10.7270/Q25H7G4K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374629
PNG
(CHEMBL403137)
Show SMILES COC(=O)[C@@H]1C[C@H](OC2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |w:8.7|
Show InChI InChI=1S/C26H34O8/c1-25-9-7-16-24(29)34-19(15-8-11-31-14-15)13-26(16,2)22(25)21(27)18(12-17(25)23(28)30-3)33-20-6-4-5-10-32-20/h8,11,14,16-20,22H,4-7,9-10,12-13H2,1-3H3/t16-,17-,18-,19-,20?,22-,25-,26-/m0/s1
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4n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50342065
PNG
((S)-(6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)(...)
Show SMILES O=C([C@H]1CCc2cc(Oc3ccccc3)ccc2C1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C25H20N2O3/c28-24(25-27-16-23(30-25)22-8-4-5-13-26-22)19-10-9-18-15-21(12-11-17(18)14-19)29-20-6-2-1-3-7-20/h1-8,11-13,15-16,19H,9-10,14H2/t19-/m0/s1
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4.40n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM23120
PNG
(7-phenyl-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]hepta...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C21H22N2O2/c24-19(14-7-2-1-4-10-17-11-5-3-6-12-17)21-23-16-20(25-21)18-13-8-9-15-22-18/h3,5-6,8-9,11-13,15-16H,1-2,4,7,10,14H2
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4.70n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM23120
PNG
(7-phenyl-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]hepta...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C21H22N2O2/c24-19(14-7-2-1-4-10-17-11-5-3-6-12-17)21-23-16-20(25-21)18-13-8-9-15-22-18/h3,5-6,8-9,11-13,15-16H,1-2,4,7,10,14H2
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4.70n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of mouse FAAH


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374640
PNG
(CHEMBL255139)
Show SMILES CCCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C26H36O8/c1-5-6-10-32-15-33-19-12-18(23(28)30-4)25(2)9-7-17-24(29)34-20(16-8-11-31-14-16)13-26(17,3)22(25)21(19)27/h8,11,14,17-20,22H,5-7,9-10,12-13,15H2,1-4H3/t17-,18-,19-,20-,22-,25-,26-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374630
PNG
(CHEMBL556996)
Show SMILES CCOC(C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 |r|
Show InChI InChI=1S/C25H34O8/c1-6-31-14(2)32-18-11-17(22(27)29-5)24(3)9-7-16-23(28)33-19(15-8-10-30-13-15)12-25(16,4)21(24)20(18)26/h8,10,13-14,16-19,21H,6-7,9,11-12H2,1-5H3/t14?,16-,17-,18-,19-,21-,24-,25-/m0/s1
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6.60n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50266336
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-6a,1...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1C=C |r|
Show InChI InChI=1S/C25H30O8/c1-6-17-14(8-10-31-17)19-12-25(4)15(23(29)33-19)7-9-24(3)16(22(28)30-5)11-18(32-13(2)26)20(27)21(24)25/h6,8,10,15-16,18-19,21H,1,7,9,11-12H2,2-5H3/t15-,16-,18-,19-,21-,24-,25-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells


Bioorg Med Chem 17: 1370-80 (2009)


Article DOI: 10.1016/j.bmc.2008.12.012
BindingDB Entry DOI: 10.7270/Q25H7G4K
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012163
PNG
(CHEMBL3264467)
Show SMILES O=C([C@@H]1COc2cc(ccc2C1)-c1ccccc1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C24H18N2O3/c27-23(24-26-14-22(29-24)20-8-4-5-11-25-20)19-12-18-10-9-17(13-21(18)28-15-19)16-6-2-1-3-7-16/h1-11,13-14,19H,12,15H2/t19-/m0/s1
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11n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374635
PNG
(CHEMBL257922)
Show SMILES CCOC(C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 |w:3.3|
Show InChI InChI=1S/C25H34O8/c1-6-31-14(2)32-18-11-17(22(27)29-5)24(3)9-7-16-23(28)33-19(15-8-10-30-13-15)12-25(16,4)21(24)20(18)26/h8,10,13-14,16-19,21H,6-7,9,11-12H2,1-5H3/t14?,16-,17-,18-,19-,21-,24-,25-/m0/s1
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11n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374631
PNG
(CHEMBL403658)
Show SMILES COC(=O)[C@@H]1C[C@H](OCSC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C23H30O7S/c1-22-7-5-14-21(26)30-17(13-6-8-28-11-13)10-23(14,2)19(22)18(24)16(29-12-31-4)9-15(22)20(25)27-3/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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13n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012165
PNG
(CHEMBL3264469)
Show SMILES O=C([C@@H]1COc2cc(OCc3ccccc3)ccc2C1)c1ncco1 |r|
Show InChI InChI=1S/C20H17NO4/c22-19(20-21-8-9-23-20)16-10-15-6-7-17(11-18(15)25-13-16)24-12-14-4-2-1-3-5-14/h1-9,11,16H,10,12-13H2/t16-/m0/s1
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16n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012176
PNG
(CHEMBL3264479)
Show SMILES O=C(C1COc2cc(OCc3ccccc3)ccc2C1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C25H20N2O4/c28-24(25-27-14-23(31-25)21-8-4-5-11-26-21)19-12-18-9-10-20(13-22(18)30-16-19)29-15-17-6-2-1-3-7-17/h1-11,13-14,19H,12,15-16H2
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17n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012167
PNG
(CHEMBL3264471)
Show SMILES O=C([C@@H]1COc2cc(OCc3ccccc3)ccc2C1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C25H20N2O4/c28-24(25-27-14-23(31-25)21-8-4-5-11-26-21)19-12-18-9-10-20(13-22(18)30-16-19)29-15-17-6-2-1-3-7-17/h1-11,13-14,19H,12,15-16H2/t19-/m0/s1
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17n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012156
PNG
(CHEMBL3264460)
Show SMILES O=C(C1CCc2cc(Oc3ccccc3)ccc2O1)c1ncco1
Show InChI InChI=1S/C19H15NO4/c21-18(19-20-10-11-22-19)17-8-6-13-12-15(7-9-16(13)24-17)23-14-4-2-1-3-5-14/h1-5,7,9-12,17H,6,8H2
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17n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012169
PNG
(CHEMBL3264473)
Show SMILES O=C([C@H]1COc2cc(Oc3ccccc3)ccc2C1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C24H18N2O4/c27-23(24-26-14-22(30-24)20-8-4-5-11-25-20)17-12-16-9-10-19(13-21(16)28-15-17)29-18-6-2-1-3-7-18/h1-11,13-14,17H,12,15H2/t17-/m1/s1
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18n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012166
PNG
(CHEMBL3264470)
Show SMILES O=C([C@H]1COc2cc(OCc3ccccc3)ccc2C1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C25H20N2O4/c28-24(25-27-14-23(31-25)21-8-4-5-11-26-21)19-12-18-9-10-20(13-22(18)30-16-19)29-15-17-6-2-1-3-7-17/h1-11,13-14,19H,12,15-16H2/t19-/m1/s1
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18n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012164
PNG
(CHEMBL3264468)
Show SMILES O=C([C@H]1COc2cc(OCc3ccccc3)ccc2C1)c1ncco1 |r|
Show InChI InChI=1S/C20H17NO4/c22-19(20-21-8-9-23-20)16-10-15-6-7-17(11-18(15)25-13-16)24-12-14-4-2-1-3-5-14/h1-9,11,16H,10,12-13H2/t16-/m1/s1
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20n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012160
PNG
(CHEMBL3264464)
Show SMILES O=C([C@H]1COc2cc(ccc2C1)-c1ccccc1)c1ncco1 |r|
Show InChI InChI=1S/C19H15NO3/c21-18(19-20-8-9-22-19)16-10-15-7-6-14(11-17(15)23-12-16)13-4-2-1-3-5-13/h1-9,11,16H,10,12H2/t16-/m1/s1
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20n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012174
PNG
(CHEMBL3264477)
Show SMILES Ic1cnc(o1)C(=O)[C@H]1COc2cc(Oc3ccccc3)ccc2C1 |r|
Show InChI InChI=1S/C19H14INO4/c20-17-10-21-19(25-17)18(22)13-8-12-6-7-15(9-16(12)23-11-13)24-14-4-2-1-3-5-14/h1-7,9-10,13H,8,11H2/t13-/m1/s1
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20n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50266418
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-((...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(O)c1ccco1 |r|
Show InChI InChI=1S/C24H30O9/c1-12(25)32-16-10-14(21(28)30-4)23(2)8-7-13-22(29)33-17(18(26)15-6-5-9-31-15)11-24(13,3)20(23)19(16)27/h5-6,9,13-14,16-18,20,26H,7-8,10-11H2,1-4H3/t13-,14-,16-,17-,18?,20-,23-,24-/m0/s1
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20n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells


Bioorg Med Chem 17: 1370-80 (2009)


Article DOI: 10.1016/j.bmc.2008.12.012
BindingDB Entry DOI: 10.7270/Q25H7G4K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50266418
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-((...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(O)c1ccco1 |r|
Show InChI InChI=1S/C24H30O9/c1-12(25)32-16-10-14(21(28)30-4)23(2)8-7-13-22(29)33-17(18(26)15-6-5-9-31-15)11-24(13,3)20(23)19(16)27/h5-6,9,13-14,16-18,20,26H,7-8,10-11H2,1-4H3/t13-,14-,16-,17-,18?,20-,23-,24-/m0/s1
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US Patent
20n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...


US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012162
PNG
(CHEMBL3264466)
Show SMILES O=C([C@H]1COc2cc(ccc2C1)-c1ccccc1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C24H18N2O3/c27-23(24-26-14-22(29-24)20-8-4-5-11-25-20)19-12-18-10-9-17(13-21(18)28-15-19)16-6-2-1-3-7-16/h1-11,13-14,19H,12,15H2/t19-/m1/s1
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23n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012171
PNG
(CHEMBL3264474)
Show SMILES O=C([C@@H]1COc2cc(Oc3ccccc3)ccc2C1)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C24H18N2O4/c27-23(24-26-14-22(30-24)20-8-4-5-11-25-20)17-12-16-9-10-19(13-21(16)28-15-17)29-18-6-2-1-3-7-18/h1-11,13-14,17H,12,15H2/t17-/m0/s1
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27n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012156
PNG
(CHEMBL3264460)
Show SMILES O=C(C1CCc2cc(Oc3ccccc3)ccc2O1)c1ncco1
Show InChI InChI=1S/C19H15NO4/c21-18(19-20-10-11-22-19)17-8-6-13-12-15(7-9-16(13)24-17)23-14-4-2-1-3-5-14/h1-5,7,9-12,17H,6,8H2
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31n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374643
PNG
(CHEMBL272482)
Show SMILES COC(=O)[C@@H]1C[C@H](OCOCC(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C24H29F3O8/c1-22-6-4-14-21(30)35-17(13-5-7-32-10-13)9-23(14,2)19(22)18(28)16(8-15(22)20(29)31-3)34-12-33-11-24(25,26)27/h5,7,10,14-17,19H,4,6,8-9,11-12H2,1-3H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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31n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012175
PNG
(CHEMBL3264478)
Show SMILES Ic1cnc(o1)C(=O)[C@@H]1COc2cc(Oc3ccccc3)ccc2C1 |r|
Show InChI InChI=1S/C19H14INO4/c20-17-10-21-19(25-17)18(22)13-8-12-6-7-15(9-16(12)23-11-13)24-14-4-2-1-3-5-14/h1-7,9-10,13H,8,11H2/t13-/m0/s1
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31n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012161
PNG
(CHEMBL3264465)
Show SMILES O=C([C@@H]1COc2cc(ccc2C1)-c1ccccc1)c1ncco1 |r|
Show InChI InChI=1S/C19H15NO3/c21-18(19-20-8-9-22-19)16-10-15-7-6-14(11-17(15)23-12-16)13-4-2-1-3-5-13/h1-9,11,16H,10,12H2/t16-/m0/s1
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32n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012168
PNG
(CHEMBL3264472)
Show SMILES O=C(C1COc2cc(Oc3ccccc3)ccc2C1)c1ncco1
Show InChI InChI=1S/C19H15NO4/c21-18(19-20-8-9-22-19)14-10-13-6-7-16(11-17(13)23-12-14)24-15-4-2-1-3-5-15/h1-9,11,14H,10,12H2
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33n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374644
PNG
(CHEMBL271285)
Show SMILES COC(=O)[C@@H]1C[C@H](OCOC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C26H36O8/c1-24(2,3)33-14-32-18-11-17(22(28)30-6)25(4)9-7-16-23(29)34-19(15-8-10-31-13-15)12-26(16,5)21(25)20(18)27/h8,10,13,16-19,21H,7,9,11-12,14H2,1-6H3/t16-,17-,18-,19-,21-,25-,26-/m0/s1
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35n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012157
PNG
(CHEMBL3264462)
Show SMILES O=C(C1CCc2cc(Oc3ccccc3)ccc2O1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C24H18N2O4/c27-23(24-26-15-22(30-24)19-8-4-5-13-25-19)21-11-9-16-14-18(10-12-20(16)29-21)28-17-6-2-1-3-7-17/h1-8,10,12-15,21H,9,11H2
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36n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50266390
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-6a,1...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1cccs1 |r|
Show InChI InChI=1S/C24H28O8S/c1-12(25)31-15-10-14(21(28)30-4)23(2)8-7-13-22(29)32-16(18(26)17-6-5-9-33-17)11-24(13,3)20(23)19(15)27/h5-6,9,13-16,20H,7-8,10-11H2,1-4H3/t13-,14-,15-,16-,20-,23-,24-/m0/s1
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38n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...


US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50266390
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-6a,1...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1cccs1 |r|
Show InChI InChI=1S/C24H28O8S/c1-12(25)31-15-10-14(21(28)30-4)23(2)8-7-13-22(29)32-16(18(26)17-6-5-9-33-17)11-24(13,3)20(23)19(15)27/h5-6,9,13-16,20H,7-8,10-11H2,1-4H3/t13-,14-,15-,16-,20-,23-,24-/m0/s1
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38n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells


Bioorg Med Chem 17: 1370-80 (2009)


Article DOI: 10.1016/j.bmc.2008.12.012
BindingDB Entry DOI: 10.7270/Q25H7G4K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM98547
PNG
(US8492564, 6)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CCC1C(=O)O[C@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14?,15-,16-,17+,19-,22-,23-/m0/s1
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41n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...


US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50012172
PNG
(CHEMBL3264475)
Show SMILES COC(=O)c1cccc(n1)-c1cnc(o1)C(=O)[C@H]1COc2cc(Oc3ccccc3)ccc2C1 |r|
Show InChI InChI=1S/C26H20N2O6/c1-31-26(30)21-9-5-8-20(28-21)23-14-27-25(34-23)24(29)17-12-16-10-11-19(13-22(16)32-15-17)33-18-6-3-2-4-7-18/h2-11,13-14,17H,12,15H2,1H3/t17-/m1/s1
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41n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot anal...


Bioorg Med Chem 22: 2763-70 (2014)


Article DOI: 10.1016/j.bmc.2014.03.013
BindingDB Entry DOI: 10.7270/Q2X92CVM
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50266337
PNG
(12-epi-Salvinorin A | CHEMBL458235)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17+,19-,22-,23-/m0/s1
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41n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells


Bioorg Med Chem 17: 1370-80 (2009)


Article DOI: 10.1016/j.bmc.2008.12.012
BindingDB Entry DOI: 10.7270/Q25H7G4K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374641
PNG
(CHEMBL270844)
Show SMILES COC(=O)[C@@H]1C[C@H](OCF)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C22H27FO7/c1-21-6-4-13-20(26)30-16(12-5-7-28-10-12)9-22(13,2)18(21)17(24)15(29-11-23)8-14(21)19(25)27-3/h5,7,10,13-16,18H,4,6,8-9,11H2,1-3H3/t13-,14-,15-,16-,18-,21-,22-/m0/s1
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50n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50266358
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-7-(methoxyc...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(O)=O |r|
Show InChI InChI=1S/C20H26O9/c1-9(21)28-12-7-11(17(25)27-4)19(2)6-5-10-18(26)29-13(16(23)24)8-20(10,3)15(19)14(12)22/h10-13,15H,5-8H2,1-4H3,(H,23,24)/t10-,11-,12-,13-,15-,19-,20-/m0/s1
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55n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells


Bioorg Med Chem 17: 1370-80 (2009)


Article DOI: 10.1016/j.bmc.2008.12.012
BindingDB Entry DOI: 10.7270/Q25H7G4K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM98546
PNG
(US8492564, 7)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CCC1C(=O)O[C@@H](C[C@]21C)C(O)=O |r|
Show InChI InChI=1S/C20H26O9/c1-9(21)28-12-7-11(17(25)27-4)19(2)6-5-10-18(26)29-13(16(23)24)8-20(10,3)15(19)14(12)22/h10-13,15H,5-8H2,1-4H3,(H,23,24)/t10?,11-,12-,13-,15-,19-,20-/m0/s1
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55n/an/an/an/an/an/an/an/a



The McLean Hospital Corporation; Temple University School of Medicine

US Patent


Assay Description
In vitro binding assay: The affinities of compounds for opioid receptors were determined by competitive inhibition of [3H]diprenorphine binding to ka...


US Patent US8492564 (2013)


BindingDB Entry DOI: 10.7270/Q2NV9GW0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50374639
PNG
(CHEMBL429026)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)(C)OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C25H34O8/c1-23(2,30-6)33-17-11-16(21(27)29-5)24(3)9-7-15-22(28)32-18(14-8-10-31-13-14)12-25(15,4)20(24)19(17)26/h8,10,13,15-18,20H,7,9,11-12H2,1-6H3/t15-,16-,17-,18-,20-,24-,25-/m0/s1
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72n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


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


Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50266417
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-6a,1...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1cnccn1 |r|
Show InChI InChI=1S/C24H28N2O8/c1-12(27)33-16-9-14(21(30)32-4)23(2)6-5-13-22(31)34-17(10-24(13,3)20(23)19(16)29)18(28)15-11-25-7-8-26-15/h7-8,11,13-14,16-17,20H,5-6,9-10H2,1-4H3/t13-,14-,16-,17-,20-,23-,24-/m0/s1
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83n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells


Bioorg Med Chem 17: 1370-80 (2009)


Article DOI: 10.1016/j.bmc.2008.12.012
BindingDB Entry DOI: 10.7270/Q25H7G4K
More data for this
Ligand-Target Pair
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