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PubMed code 22204910

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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))
BDBM50362540
PNG
(CHEMBL1941031)
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 |r|
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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2.5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
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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3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50362539
PNG
(CHEMBL1941030)
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 |r|
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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4.40n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
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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4.5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50362542
PNG
(CHEMBL1941033)
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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18n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50362543
PNG
(CHEMBL1941034)
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)c1cc(Br)oc1Br |r|
Show InChI InChI=1S/C23H26Br2O8/c1-10(26)31-14-8-13(20(28)30-4)22(2)6-5-12-21(29)32-15(11-7-16(24)33-19(11)25)9-23(12,3)18(22)17(14)27/h7,12-15,18H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,18-,22-,23-/m0/s1
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40n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50362541
PNG
(CHEMBL1941032)
Show SMILES COC(=O)[C@@H]1C[C@H](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/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15+,17-,20-,21-/m0/s1
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63n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50362543
PNG
(CHEMBL1941034)
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)c1cc(Br)oc1Br |r|
Show InChI InChI=1S/C23H26Br2O8/c1-10(26)31-14-8-13(20(28)30-4)22(2)6-5-12-21(29)32-15(11-7-16(24)33-19(11)25)9-23(12,3)18(22)17(14)27/h7,12-15,18H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,18-,22-,23-/m0/s1
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318n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat MOPR expressed in CHO cells


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105085
PNG
(17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alp...)
Show SMILES O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45 |r|
Show InChI InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1
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n/an/an/an/a 65n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human KOPR expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by liquid scintillation counting


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
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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n/an/an/an/a 382n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human KOPR expressed in U2OS cells assessed as beta-arrestin2 recruitment after 90 mins by DiscoveRx PathHunter assay


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50362540
PNG
(CHEMBL1941031)
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 |r|
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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n/an/an/an/a 123n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human KOPR expressed in U2OS cells assessed as beta-arrestin2 recruitment after 90 mins by DiscoveRx PathHunter assay


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50105085
PNG
(17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alp...)
Show SMILES O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45 |r|
Show InChI InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1
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n/an/an/an/a 250n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human KOPR expressed in U2OS cells assessed as beta-arrestin2 recruitment after 90 mins by DiscoveRx PathHunter assay


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50362540
PNG
(CHEMBL1941031)
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 |r|
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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n/an/an/an/a 9.5n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human KOPR expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by liquid scintillation counting


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
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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n/an/an/an/a 5.70n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human KOPR expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by liquid scintillation counting


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
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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n/an/an/an/a 6.90n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human KOPR expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by liquid scintillation counting


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
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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n/an/an/an/a 31n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human KOPR expressed in U2OS cells assessed as beta-arrestin2 recruitment after 90 mins by DiscoveRx PathHunter assay


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
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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n/an/an/an/a 41n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human KOPR expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by liquid scintillation counting


Bioorg Med Chem Lett 22: 1023-6 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.128
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%