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PubMed code 16621556

Compile data set for download or QSAR
Found 12 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))
BDBM50185615
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)c1ccn(c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H33NO9S/c1-17(31)38-22-14-21(26(33)37-4)28(2)12-10-20-27(34)39-23(15-29(20,3)25(28)24(22)32)18-11-13-30(16-18)40(35,36)19-8-6-5-7-9-19/h5-9,11,13,16,20-23,25H,10,12,14-15H2,1-4H3/t20-,21-,22-,23-,25-,28-,29-/m0/s1
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410n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human kappa opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50185617
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)c1ccn(c1)S(C)(=O)=O
Show InChI InChI=1S/C24H31NO9S/c1-13(26)33-17-10-16(21(28)32-4)23(2)8-6-15-22(29)34-18(11-24(15,3)20(23)19(17)27)14-7-9-25(12-14)35(5,30)31/h7,9,12,15-18,20H,6,8,10-11H2,1-5H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1
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840n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human kappa opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50185616
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(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)c1ccn(c1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H35NO10S/c1-17(32)40-23-14-22(27(34)39-5)29(2)12-10-21-28(35)41-24(15-30(21,3)26(29)25(23)33)18-11-13-31(16-18)42(36,37)20-8-6-19(38-4)7-9-20/h6-9,11,13,16,21-24,26H,10,12,14-15H2,1-5H3/t21-,22-,23-,24-,26-,29-,30-/m0/s1
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1.62E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human kappa opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50185614
PNG
(CHEMBL377182 | methyl 2-((2S,4aR,6aR,7R,9S,10aS,10...)
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)c1nc(co1)C(=O)OC
Show InChI InChI=1S/C24H29NO10/c1-11(26)34-15-8-13(20(28)31-4)23(2)7-6-12-21(29)35-16(9-24(12,3)18(23)17(15)27)19-25-14(10-33-19)22(30)32-5/h10,12-13,15-16,18H,6-9H2,1-5H3/t12-,13-,15-,16-,18-,23-,24-/m0/s1
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8.53E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human kappa opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50185614
PNG
(CHEMBL377182 | methyl 2-((2S,4aR,6aR,7R,9S,10aS,10...)
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)c1nc(co1)C(=O)OC
Show InChI InChI=1S/C24H29NO10/c1-11(26)34-15-8-13(20(28)31-4)23(2)7-6-12-21(29)35-16(9-24(12,3)18(23)17(15)27)19-25-14(10-33-19)22(30)32-5/h10,12-13,15-16,18H,6-9H2,1-5H3/t12-,13-,15-,16-,18-,23-,24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human delta opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50185617
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)c1ccn(c1)S(C)(=O)=O
Show InChI InChI=1S/C24H31NO9S/c1-13(26)33-17-10-16(21(28)32-4)23(2)8-6-15-22(29)34-18(11-24(15,3)20(23)19(17)27)14-7-9-25(12-14)35(5,30)31/h7,9,12,15-18,20H,6,8,10-11H2,1-5H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human delta opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50185617
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)c1ccn(c1)S(C)(=O)=O
Show InChI InChI=1S/C24H31NO9S/c1-13(26)33-17-10-16(21(28)32-4)23(2)8-6-15-22(29)34-18(11-24(15,3)20(23)19(17)27)14-7-9-25(12-14)35(5,30)31/h7,9,12,15-18,20H,6,8,10-11H2,1-5H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human mu opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50185615
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)c1ccn(c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H33NO9S/c1-17(31)38-22-14-21(26(33)37-4)28(2)12-10-20-27(34)39-23(15-29(20,3)25(28)24(22)32)18-11-13-30(16-18)40(35,36)19-8-6-5-7-9-19/h5-9,11,13,16,20-23,25H,10,12,14-15H2,1-4H3/t20-,21-,22-,23-,25-,28-,29-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human mu opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50185616
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(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)c1ccn(c1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H35NO10S/c1-17(32)40-23-14-22(27(34)39-5)29(2)12-10-21-28(35)41-24(15-30(21,3)26(29)25(23)33)18-11-13-31(16-18)42(36,37)20-8-6-19(38-4)7-9-20/h6-9,11,13,16,21-24,26H,10,12,14-15H2,1-5H3/t21-,22-,23-,24-,26-,29-,30-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human mu opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50185615
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)c1ccn(c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H33NO9S/c1-17(31)38-22-14-21(26(33)37-4)28(2)12-10-20-27(34)39-23(15-29(20,3)25(28)24(22)32)18-11-13-30(16-18)40(35,36)19-8-6-5-7-9-19/h5-9,11,13,16,20-23,25H,10,12,14-15H2,1-4H3/t20-,21-,22-,23-,25-,28-,29-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human delta opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50185616
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(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)c1ccn(c1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C30H35NO10S/c1-17(32)40-23-14-22(27(34)39-5)29(2)12-10-21-28(35)41-24(15-30(21,3)26(29)25(23)33)18-11-13-31(16-18)42(36,37)20-8-6-19(38-4)7-9-20/h6-9,11,13,16,21-24,26H,10,12,14-15H2,1-5H3/t21-,22-,23-,24-,26-,29-,30-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human delta opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50185614
PNG
(CHEMBL377182 | methyl 2-((2S,4aR,6aR,7R,9S,10aS,10...)
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)c1nc(co1)C(=O)OC
Show InChI InChI=1S/C24H29NO10/c1-11(26)34-15-8-13(20(28)31-4)23(2)7-6-12-21(29)35-16(9-24(12,3)18(23)17(15)27)19-25-14(10-33-19)22(30)32-5/h10,12-13,15-16,18H,6-9H2,1-5H3/t12-,13-,15-,16-,18-,23-,24-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human mu opioid receptor


Bioorg Med Chem Lett 16: 3170-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.062
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%