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PubMed code 16945525

Compile data set for download or QSAR
Found 32 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))
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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1.30n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
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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1.40n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159170
PNG
((2S,4aR,6aS,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-(hyd...)
Show SMILES CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C22H28O7/c1-12(24)28-16-8-14(10-23)21(2)6-4-15-20(26)29-17(13-5-7-27-11-13)9-22(15,3)19(21)18(16)25/h5,7,11,14-17,19,23H,4,6,8-10H2,1-3H3/t14-,15-,16-,17-,19-,21-,22-/m0/s1
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43.4n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50171151
PNG
((2S,4aS,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3-...)
Show SMILES CC(=O)O[C@H]1C[C@@H](C(O)=O)[C@]2(C)CC[C@@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C22H26O8/c1-11(23)29-15-8-14(19(25)26)21(2)6-4-13-20(27)30-16(12-5-7-28-10-12)9-22(13,3)18(21)17(15)24/h5,7,10,13-16,18H,4,6,8-9H2,1-3H3,(H,25,26)/t13-,14+,15+,16+,18+,21+,22+/m1/s1
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48.6n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194391
PNG
(((2S,4aR,6aS,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COC(=O)C2CC2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C26H32O8/c1-14(27)33-19-10-17(13-32-23(29)15-4-5-15)25(2)8-6-18-24(30)34-20(16-7-9-31-12-16)11-26(18,3)22(25)21(19)28/h7,9,12,15,17-20,22H,4-6,8,10-11,13H2,1-3H3/t17-,18-,19-,20-,22-,25-,26-/m0/s1
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221n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194406
PNG
((2-methoxy-ethoxy)-acetic acid (3S,4aR,4bS,6S,8R,8...)
Show SMILES COCCOCC(=O)OC[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
Show InChI InChI=1S/C27H36O10/c1-16(28)36-20-11-18(14-35-22(29)15-34-10-9-32-4)26(2)7-5-19-25(31)37-21(17-6-8-33-13-17)12-27(19,3)24(26)23(20)30/h6,8,13,18-21,24H,5,7,9-12,14-15H2,1-4H3/t18-,19-,20-,21-,24-,26-,27-/m0/s1
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613n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194399
PNG
((2S,4aR,6aS,7R,9S,10aS,10bR)-7-(allyloxymethyl)-2-...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COCC=C)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C25H32O7/c1-5-9-29-14-17-11-19(31-15(2)26)21(27)22-24(17,3)8-6-18-23(28)32-20(12-25(18,22)4)16-7-10-30-13-16/h5,7,10,13,17-20,22H,1,6,8-9,11-12,14H2,2-4H3/t17-,18-,19-,20-,22-,24-,25-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194389
PNG
(((2S,4aR,6aS,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3...)
Show SMILES CC(NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)OC[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
Show InChI InChI=1S/C40H43NO10/c1-22(41-38(46)49-21-30-28-11-7-5-9-26(28)27-10-6-8-12-29(27)30)36(44)48-20-25-17-32(50-23(2)42)34(43)35-39(25,3)15-13-31-37(45)51-33(18-40(31,35)4)24-14-16-47-19-24/h5-12,14,16,19,22,25,30-33,35H,13,15,17-18,20-21H2,1-4H3,(H,41,46)/t22?,25-,31-,32-,33-,35-,39-,40-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50171179
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3-...)
Show SMILES CC(=O)O[C@H]1C[C@@H](C(O)=O)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C22H26O8/c1-11(23)29-15-8-14(19(25)26)21(2)6-4-13-20(27)30-16(12-5-7-28-10-12)9-22(13,3)18(21)17(15)24/h5,7,10,13-16,18H,4,6,8-9H2,1-3H3,(H,25,26)/t13-,14-,15-,16-,18-,21-,22-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194404
PNG
(CHEMBL374704 | phenyl-acetic acid (3S,4aR,4bS,6S,8...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COC(=O)Cc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C30H34O8/c1-18(31)37-23-14-21(17-36-25(32)13-19-7-5-4-6-8-19)29(2)11-9-22-28(34)38-24(20-10-12-35-16-20)15-30(22,3)27(29)26(23)33/h4-8,10,12,16,21-24,27H,9,11,13-15,17H2,1-3H3/t21-,22-,23-,24-,27-,29-,30-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194392
PNG
((2S,4aR,6aS,7R,9S,10aS,10bR)-7-(1-(2-cyanoethyl)-1...)
Show SMILES CC(=O)O[C@H]1C[C@@H](c2nnnn2CCC#N)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C25H29N5O6/c1-14(31)35-18-11-17(22-27-28-29-30(22)9-4-8-26)24(2)7-5-16-23(33)36-19(15-6-10-34-13-15)12-25(16,3)21(24)20(18)32/h6,10,13,16-19,21H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,19-,21-,24-,25-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194396
PNG
(((2S,4aR,6aS,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COC(=O)c2ccc(F)cc2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C29H31FO8/c1-16(31)37-22-12-19(15-36-26(33)17-4-6-20(30)7-5-17)28(2)10-8-21-27(34)38-23(18-9-11-35-14-18)13-29(21,3)25(28)24(22)32/h4-7,9,11,14,19,21-23,25H,8,10,12-13,15H2,1-3H3/t19-,21-,22-,23-,25-,28-,29-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194402
PNG
(CHEMBL218418 | acetic acid (3S,4aR,4bS,6S,8R,8aS,1...)
Show SMILES CC(=O)OC[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
Show InChI InChI=1S/C24H30O8/c1-13(25)30-12-16-9-18(31-14(2)26)20(27)21-23(16,3)7-5-17-22(28)32-19(10-24(17,21)4)15-6-8-29-11-15/h6,8,11,16-19,21H,5,7,9-10,12H2,1-4H3/t16-,17-,18-,19-,21-,23-,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194395
PNG
(((2S,4aR,6aS,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COC(=O)c2ccc(Br)cc2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C29H31BrO8/c1-16(31)37-22-12-19(15-36-26(33)17-4-6-20(30)7-5-17)28(2)10-8-21-27(34)38-23(18-9-11-35-14-18)13-29(21,3)25(28)24(22)32/h4-7,9,11,14,19,21-23,25H,8,10,12-13,15H2,1-3H3/t19-,21-,22-,23-,25-,28-,29-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194390
PNG
((2S,4aR,6aS,7R,9S,10aS,10bR)-7-(benzyloxymethyl)-2...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C29H34O7/c1-18(30)35-23-13-21(17-34-15-19-7-5-4-6-8-19)28(2)11-9-22-27(32)36-24(20-10-12-33-16-20)14-29(22,3)26(28)25(23)31/h4-8,10,12,16,21-24,26H,9,11,13-15,17H2,1-3H3/t21-,22-,23-,24-,26-,28-,29-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194405
PNG
((E)-((2S,4aR,6aS,7R,9S,10aS,10bR)-9-acetoxy-2-(fur...)
Show SMILES C\C=C\C(=O)OC[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
Show InChI InChI=1S/C26H32O8/c1-5-6-21(28)32-14-17-11-19(33-15(2)27)22(29)23-25(17,3)9-7-18-24(30)34-20(12-26(18,23)4)16-8-10-31-13-16/h5-6,8,10,13,17-20,23H,7,9,11-12,14H2,1-4H3/b6-5+/t17-,18-,19-,20-,23-,25-,26-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194403
PNG
((9H-fluoren-9-ylmethoxycarbonylamino)-acetic acid ...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc23)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C39H41NO10/c1-22(41)49-31-16-24(38(2)14-12-30-36(44)50-32(23-13-15-46-19-23)17-39(30,3)35(38)34(31)43)20-47-33(42)18-40-37(45)48-21-29-27-10-6-4-8-25(27)26-9-5-7-11-28(26)29/h4-11,13,15,19,24,29-32,35H,12,14,16-18,20-21H2,1-3H3,(H,40,45)/t24-,30-,31-,32-,35-,38-,39-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194407
PNG
((2-methoxy-ethoxy)-acetic acid (3S,4aR,4bS,6S,8R,8...)
Show SMILES COCCOCC(=O)OC[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
Show InChI InChI=1S/C27H36O10/c1-16(28)36-20-11-18(14-35-22(29)15-34-10-9-32-4)26(2)7-5-19-25(31)37-21(17-6-8-33-13-17)12-27(19,3)24(26)23(20)30/h6,8,13,18-21,24H,5,7,9-12,14-15H2,1-4H3/t18-,19+,20-,21-,24-,26-,27-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194409
PNG
(((2S,4aR,6aS,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COC(=O)CC#C)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C26H30O8/c1-5-6-21(28)32-14-17-11-19(33-15(2)27)22(29)23-25(17,3)9-7-18-24(30)34-20(12-26(18,23)4)16-8-10-31-13-16/h1,8,10,13,17-20,23H,6-7,9,11-12,14H2,2-4H3/t17-,18-,19-,20-,23-,25-,26-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194393
PNG
(((2S,4aR,6aS,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3...)
Show SMILES CC(N(C)C(=O)OCC1c2ccccc2-c2ccccc12)C(=O)OC[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
Show InChI InChI=1S/C41H45NO10/c1-23(42(5)39(47)50-22-31-29-12-8-6-10-27(29)28-11-7-9-13-30(28)31)37(45)49-21-26-18-33(51-24(2)43)35(44)36-40(26,3)16-14-32-38(46)52-34(19-41(32,36)4)25-15-17-48-20-25/h6-13,15,17,20,23,26,31-34,36H,14,16,18-19,21-22H2,1-5H3/t23?,26-,32-,33-,34-,36-,40-,41-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194394
PNG
(((2S,4aR,6aS,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COC(=O)c2cccc(F)c2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C29H31FO8/c1-16(31)37-22-12-19(15-36-26(33)17-5-4-6-20(30)11-17)28(2)9-7-21-27(34)38-23(18-8-10-35-14-18)13-29(21,3)25(28)24(22)32/h4-6,8,10-11,14,19,21-23,25H,7,9,12-13,15H2,1-3H3/t19-,21-,22-,23-,25-,28-,29-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194400
PNG
((2S,4aR,6aS,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-(met...)
Show SMILES COC[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
Show InChI InChI=1S/C23H30O7/c1-13(24)29-17-9-15(12-27-4)22(2)7-5-16-21(26)30-18(14-6-8-28-11-14)10-23(16,3)20(22)19(17)25/h6,8,11,15-18,20H,5,7,9-10,12H2,1-4H3/t15-,16-,17-,18-,20-,22-,23-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194408
PNG
(((2S,4aR,6aS,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COC(=O)c2ccc(C)cc2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C30H34O8/c1-17-5-7-19(8-6-17)27(33)36-16-21-13-23(37-18(2)31)25(32)26-29(21,3)11-9-22-28(34)38-24(14-30(22,26)4)20-10-12-35-15-20/h5-8,10,12,15,21-24,26H,9,11,13-14,16H2,1-4H3/t21-,22-,23-,24-,26-,29-,30-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194397
PNG
((2S,4aR,6aS,7R,9S,10aS,10bR)-7-(ethoxymethyl)-2-(f...)
Show SMILES CCOC[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
Show InChI InChI=1S/C24H32O7/c1-5-28-13-16-10-18(30-14(2)25)20(26)21-23(16,3)8-6-17-22(27)31-19(11-24(17,21)4)15-7-9-29-12-15/h7,9,12,16-19,21H,5-6,8,10-11,13H2,1-4H3/t16-,17-,18-,19-,21-,23-,24-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194398
PNG
(CHEMBL384366 | [(9H-fluoren-9-ylmethoxycarbonylami...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc23)c2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C45H45NO10/c1-26(47)55-36-21-29(44(2)19-17-35-41(49)56-37(28-18-20-52-23-28)22-45(35,3)40(44)39(36)48)24-53-42(50)38(27-11-5-4-6-12-27)46-43(51)54-25-34-32-15-9-7-13-30(32)31-14-8-10-16-33(31)34/h4-16,18,20,23,29,34-38,40H,17,19,21-22,24-25H2,1-3H3,(H,46,51)/t29-,35-,36-,37-,38?,40-,44-,45-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194401
PNG
((2S,4aR,6aS,7R,9S,10aS,10bR)-7-formyl-2-(furan-3-y...)
Show SMILES CC(=O)O[C@H]1C[C@@H](C=O)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C22H26O7/c1-12(24)28-16-8-14(10-23)21(2)6-4-15-20(26)29-17(13-5-7-27-11-13)9-22(15,3)19(21)18(16)25/h5,7,10-11,14-17,19H,4,6,8-9H2,1-3H3/t14-,15-,16-,17-,19-,21-,22-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
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 4.5n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50171151
PNG
((2S,4aS,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3-...)
Show SMILES CC(=O)O[C@H]1C[C@@H](C(O)=O)[C@]2(C)CC[C@@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C22H26O8/c1-11(23)29-15-8-14(19(25)26)21(2)6-4-13-20(27)30-16(12-5-7-28-10-12)9-22(13,3)18(21)17(15)24/h5,7,10,13-16,18H,4,6,8-9H2,1-3H3,(H,25,26)/t13-,14+,15+,16+,18+,21+,22+/m1/s1
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n/an/an/an/a 74.1n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
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 3.40n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194406
PNG
((2-methoxy-ethoxy)-acetic acid (3S,4aR,4bS,6S,8R,8...)
Show SMILES COCCOCC(=O)OC[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
Show InChI InChI=1S/C27H36O10/c1-16(28)36-20-11-18(14-35-22(29)15-34-10-9-32-4)26(2)7-5-19-25(31)37-21(17-6-8-33-13-17)12-27(19,3)24(26)23(20)30/h6,8,13,18-21,24H,5,7,9-12,14-15H2,1-4H3/t18-,19-,20-,21-,24-,26-,27-/m0/s1
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n/an/an/an/a 210n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50194391
PNG
(((2S,4aR,6aS,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3...)
Show SMILES CC(=O)O[C@H]1C[C@@H](COC(=O)C2CC2)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C26H32O8/c1-14(27)33-19-10-17(13-32-23(29)15-4-5-15)25(2)8-6-18-24(30)34-20(16-7-9-31-12-16)11-26(18,3)22(25)21(19)28/h7,9,12,15,17-20,22H,4-6,8,10-11,13H2,1-3H3/t17-,18-,19-,20-,22-,25-,26-/m0/s1
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n/an/an/an/a 358n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50159170
PNG
((2S,4aR,6aS,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-(hyd...)
Show SMILES CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C22H28O7/c1-12(24)28-16-8-14(10-23)21(2)6-4-15-20(26)29-17(13-5-7-27-11-13)9-22(15,3)19(21)18(16)25/h5,7,11,14-17,19,23H,4,6,8-10H2,1-3H3/t14-,15-,16-,17-,19-,21-,22-/m0/s1
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n/an/an/an/a 20.7n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 16: 5498-502 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.051
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%