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PubMed code 19053757

Compile data set for download or QSAR
Found 25 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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50273464
PNG
((1S,9S,10S)-11-(2-phenylethyl)-8-oxa-11-azatetracy...)
Show SMILES Oc1cccc2c1O[C@@H]1[C@@H]3CCC[C@]21CCN3CCc1ccccc1 |r,THB:17:16:8:10.11.12|
Show InChI InChI=1S/C22H25NO2/c24-19-10-4-8-17-20(19)25-21-18-9-5-12-22(17,21)13-15-23(18)14-11-16-6-2-1-3-7-16/h1-4,6-8,10,18,21,24H,5,9,11-15H2/t18-,21+,22-/m0/s1
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7n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50273935
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-phenethy...)
Show SMILES Oc1cccc2c1O[C@@H]1CC[C@H]3C[C@@]21CCN3CCc1ccccc1 |r|
Show InChI InChI=1S/C22H25NO2/c24-19-8-4-7-18-21(19)25-20-10-9-17-15-22(18,20)12-14-23(17)13-11-16-5-2-1-3-6-16/h1-8,17,20,24H,9-15H2/t17?,20-,22+/m1/s1
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26n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50273933
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-phenethy...)
Show SMILES Oc1ccc2O[C@@H]3CC[C@H]4C[C@@]3(CCN4CCc3ccccc3)c2c1 |r|
Show InChI InChI=1S/C22H25NO2/c24-18-7-8-20-19(14-18)22-11-13-23(12-10-16-4-2-1-3-5-16)17(15-22)6-9-21(22)25-20/h1-5,7-8,14,17,21,24H,6,9-13,15H2/t17?,21-,22+/m1/s1
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78n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50273935
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-phenethy...)
Show SMILES Oc1cccc2c1O[C@@H]1CC[C@H]3C[C@@]21CCN3CCc1ccccc1 |r|
Show InChI InChI=1S/C22H25NO2/c24-19-8-4-7-18-21(19)25-20-10-9-17-15-22(18,20)12-14-23(17)13-11-16-5-2-1-3-6-16/h1-8,17,20,24H,9-15H2/t17?,20-,22+/m1/s1
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190n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50273414
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-pheneth...)
Show SMILES Oc1cccc2c1O[C@H]1CN(CCc3ccccc3)[C@@H]3CCC[C@]21C3 |r|
Show InChI InChI=1S/C22H25NO2/c24-19-10-4-9-18-21(19)25-20-15-23(13-11-16-6-2-1-3-7-16)17-8-5-12-22(18,20)14-17/h1-4,6-7,9-10,17,20,24H,5,8,11-15H2/t17?,20-,22-/m0/s1
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200n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50273414
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-pheneth...)
Show SMILES Oc1cccc2c1O[C@H]1CN(CCc3ccccc3)[C@@H]3CCC[C@]21C3 |r|
Show InChI InChI=1S/C22H25NO2/c24-19-10-4-9-18-21(19)25-20-15-23(13-11-16-6-2-1-3-7-16)17-8-5-12-22(18,20)14-17/h1-4,6-7,9-10,17,20,24H,5,8,11-15H2/t17?,20-,22-/m0/s1
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560n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50273416
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-pheneth...)
Show SMILES Oc1ccc2O[C@H]3CN(CCc4ccccc4)[C@@H]4CCC[C@]3(C4)c2c1 |r|
Show InChI InChI=1S/C22H25NO2/c24-18-8-9-20-19(13-18)22-11-4-7-17(14-22)23(15-21(22)25-20)12-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17,21,24H,4,7,10-12,14-15H2/t17?,21-,22-/m0/s1
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560n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50273415
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-methyl-...)
Show SMILES CN1C[C@@H]2Oc3ccc(O)cc3[C@@]22CCC[C@@H]1C2 |r|
Show InChI InChI=1S/C15H19NO2/c1-16-9-14-15(6-2-3-10(16)8-15)12-7-11(17)4-5-13(12)18-14/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3/t10?,14-,15-/m0/s1
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620n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50273933
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-phenethy...)
Show SMILES Oc1ccc2O[C@@H]3CC[C@H]4C[C@@]3(CCN4CCc3ccccc3)c2c1 |r|
Show InChI InChI=1S/C22H25NO2/c24-18-7-8-20-19(14-18)22-11-13-23(12-10-16-4-2-1-3-5-16)17(15-22)6-9-21(22)25-20/h1-5,7-8,14,17,21,24H,6,9-13,15H2/t17?,21-,22+/m1/s1
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740n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50273934
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-methyl-1...)
Show SMILES CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1c3cccc1O |r|
Show InChI InChI=1S/C15H19NO2/c1-16-8-7-15-9-10(16)5-6-13(15)18-14-11(15)3-2-4-12(14)17/h2-4,10,13,17H,5-9H2,1H3/t10?,13-,15+/m1/s1
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910n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50273416
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-pheneth...)
Show SMILES Oc1ccc2O[C@H]3CN(CCc4ccccc4)[C@@H]4CCC[C@]3(C4)c2c1 |r|
Show InChI InChI=1S/C22H25NO2/c24-18-8-9-20-19(13-18)22-11-4-7-17(14-22)23(15-21(22)25-20)12-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17,21,24H,4,7,10-12,14-15H2/t17?,21-,22-/m0/s1
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1.22E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50273416
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-pheneth...)
Show SMILES Oc1ccc2O[C@H]3CN(CCc4ccccc4)[C@@H]4CCC[C@]3(C4)c2c1 |r|
Show InChI InChI=1S/C22H25NO2/c24-18-8-9-20-19(13-18)22-11-4-7-17(14-22)23(15-21(22)25-20)12-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17,21,24H,4,7,10-12,14-15H2/t17?,21-,22-/m0/s1
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2.53E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50273415
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-methyl-...)
Show SMILES CN1C[C@@H]2Oc3ccc(O)cc3[C@@]22CCC[C@@H]1C2 |r|
Show InChI InChI=1S/C15H19NO2/c1-16-9-14-15(6-2-3-10(16)8-15)12-7-11(17)4-5-13(12)18-14/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3/t10?,14-,15-/m0/s1
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2.78E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50273414
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-pheneth...)
Show SMILES Oc1cccc2c1O[C@H]1CN(CCc3ccccc3)[C@@H]3CCC[C@]21C3 |r|
Show InChI InChI=1S/C22H25NO2/c24-19-10-4-9-18-21(19)25-20-15-23(13-11-16-6-2-1-3-7-16)17-8-5-12-22(18,20)14-17/h1-4,6-7,9-10,17,20,24H,5,8,11-15H2/t17?,20-,22-/m0/s1
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2.84E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50273415
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-methyl-...)
Show SMILES CN1C[C@@H]2Oc3ccc(O)cc3[C@@]22CCC[C@@H]1C2 |r|
Show InChI InChI=1S/C15H19NO2/c1-16-9-14-15(6-2-3-10(16)8-15)12-7-11(17)4-5-13(12)18-14/h4-5,7,10,14,17H,2-3,6,8-9H2,1H3/t10?,14-,15-/m0/s1
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>2.93E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50273934
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-methyl-1...)
Show SMILES CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1c3cccc1O |r|
Show InChI InChI=1S/C15H19NO2/c1-16-8-7-15-9-10(16)5-6-13(15)18-14-11(15)3-2-4-12(14)17/h2-4,10,13,17H,5-9H2,1H3/t10?,13-,15+/m1/s1
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3.21E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50273413
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-methyl-...)
Show SMILES CN1C[C@@H]2Oc3c(cccc3O)[C@@]22CCC[C@@H]1C2 |r|
Show InChI InChI=1S/C15H19NO2/c1-16-9-13-15(7-3-4-10(16)8-15)11-5-2-6-12(17)14(11)18-13/h2,5-6,10,13,17H,3-4,7-9H2,1H3/t10?,13-,15-/m0/s1
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3.43E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50273935
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-phenethy...)
Show SMILES Oc1cccc2c1O[C@@H]1CC[C@H]3C[C@@]21CCN3CCc1ccccc1 |r|
Show InChI InChI=1S/C22H25NO2/c24-19-8-4-7-18-21(19)25-20-10-9-17-15-22(18,20)12-14-23(17)13-11-16-5-2-1-3-6-16/h1-8,17,20,24H,9-15H2/t17?,20-,22+/m1/s1
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3.71E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50273933
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-phenethy...)
Show SMILES Oc1ccc2O[C@@H]3CC[C@H]4C[C@@]3(CCN4CCc3ccccc3)c2c1 |r|
Show InChI InChI=1S/C22H25NO2/c24-18-7-8-20-19(14-18)22-11-13-23(12-10-16-4-2-1-3-5-16)17(15-22)6-9-21(22)25-20/h1-5,7-8,14,17,21,24H,6,9-13,15H2/t17?,21-,22+/m1/s1
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4.76E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50273413
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-methyl-...)
Show SMILES CN1C[C@@H]2Oc3c(cccc3O)[C@@]22CCC[C@@H]1C2 |r|
Show InChI InChI=1S/C15H19NO2/c1-16-9-13-15(7-3-4-10(16)8-15)11-5-2-6-12(17)14(11)18-13/h2,5-6,10,13,17H,3-4,7-9H2,1H3/t10?,13-,15-/m0/s1
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4.82E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50273413
PNG
((3R*,6aS*,11aR*)-1,3,4,5,6,11a-Hexahydro-2-methyl-...)
Show SMILES CN1C[C@@H]2Oc3c(cccc3O)[C@@]22CCC[C@@H]1C2 |r|
Show InChI InChI=1S/C15H19NO2/c1-16-9-13-15(7-3-4-10(16)8-15)11-5-2-6-12(17)14(11)18-13/h2,5-6,10,13,17H,3-4,7-9H2,1H3/t10?,13-,15-/m0/s1
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>8.00E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50273932
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-methyl-1...)
Show SMILES CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1ccc(O)cc31 |r|
Show InChI InChI=1S/C15H19NO2/c1-16-7-6-15-9-10(16)2-5-14(15)18-13-4-3-11(17)8-12(13)15/h3-4,8,10,14,17H,2,5-7,9H2,1H3/t10?,14-,15+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50273932
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-methyl-1...)
Show SMILES CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1ccc(O)cc31 |r|
Show InChI InChI=1S/C15H19NO2/c1-16-7-6-15-9-10(16)2-5-14(15)18-13-4-3-11(17)8-12(13)15/h3-4,8,10,14,17H,2,5-7,9H2,1H3/t10?,14-,15+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50273934
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-methyl-1...)
Show SMILES CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1c3cccc1O |r|
Show InChI InChI=1S/C15H19NO2/c1-16-8-7-15-9-10(16)5-6-13(15)18-14-11(15)3-2-4-12(14)17/h2-4,10,13,17H,5-9H2,1H3/t10?,13-,15+/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50273932
PNG
((4R*,6aS*,11bR*)-2,3,4,5,6,6a-Hexahydro-3-methyl-1...)
Show SMILES CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1ccc(O)cc31 |r|
Show InChI InChI=1S/C15H19NO2/c1-16-7-6-15-9-10(16)2-5-14(15)18-13-4-3-11(17)8-12(13)15/h3-4,8,10,14,17H,2,5-7,9H2,1H3/t10?,14-,15+/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 51: 7866-81 (2008)


Article DOI: 10.1021/jm800913d
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%