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Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'hayes' and Initial = 'ag'   
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))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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n/an/a 0.0180n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045179
PNG
((R)-4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidi...)
Show SMILES COC(=O)N1CCN([C@@H](CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045192
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-(3,6-dihydro-...)
Show SMILES COC(=O)N1CCN(C(CN2CCC=CC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1 |c:13|
Show InChI InChI=1S/C20H25Cl2N3O3/c1-28-20(27)24-9-10-25(16(14-24)13-23-7-3-2-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h2-3,5-6,11,16H,4,7-10,12-14H2,1H3
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n/an/a 0.0400n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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n/an/a 0.0410n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000293
PNG
(2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl...)
Show SMILES Clc1ccc(CC(=O)N2CCC3(CC2CN2CCCC2)OCCO3)cc1Cl
Show InChI InChI=1S/C20H26Cl2N2O3/c21-17-4-3-15(11-18(17)22)12-19(25)24-8-5-20(26-9-10-27-20)13-16(24)14-23-6-1-2-7-23/h3-4,11,16H,1-2,5-10,12-14H2
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n/an/a 0.100n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000293
PNG
(2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl...)
Show SMILES Clc1ccc(CC(=O)N2CCC3(CC2CN2CCCC2)OCCO3)cc1Cl
Show InChI InChI=1S/C20H26Cl2N2O3/c21-17-4-3-15(11-18(17)22)12-19(25)24-8-5-20(26-9-10-27-20)13-16(24)14-23-6-1-2-7-23/h3-4,11,16H,1-2,5-10,12-14H2
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n/an/a 0.100n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50001107
PNG
(2-(3,4-Dichloro-phenyl)-1-(5-hydroxy-1-pyrrolidin-...)
Show SMILES Oc1cccc2C(CN3CCCC3)N(CCc12)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O2/c23-18-7-6-15(12-19(18)24)13-22(28)26-11-8-17-16(4-3-5-21(17)27)20(26)14-25-9-1-2-10-25/h3-7,12,20,27H,1-2,8-11,13-14H2
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n/an/a 0.110n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280147
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3/t15?,16-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045186
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-(3-methoxycar...)
Show SMILES COC(=O)\C=C1\CCN(CC2CN(CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C(=O)OC)C1
Show InChI InChI=1S/C22H27Cl2N3O5/c1-31-21(29)11-16-5-6-25(12-16)13-17-14-26(22(30)32-2)7-8-27(17)20(28)10-15-3-4-18(23)19(24)9-15/h3-4,9,11,17H,5-8,10,12-14H2,1-2H3/b16-11-
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n/an/a 0.280n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045196
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-(3-hydroxy-py...)
Show SMILES COC(=O)N1CCN(C(CN2CCC(O)C2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O4/c1-28-19(27)23-6-7-24(14(11-23)10-22-5-4-15(25)12-22)18(26)9-13-2-3-16(20)17(21)8-13/h2-3,8,14-15,25H,4-7,9-12H2,1H3
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n/an/a 0.340n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045193
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-(3-oxo-pyrrol...)
Show SMILES COC(=O)N1CCN(C(CN2CCC(=O)C2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H23Cl2N3O4/c1-28-19(27)23-6-7-24(14(11-23)10-22-5-4-15(25)12-22)18(26)9-13-2-3-16(20)17(21)8-13/h2-3,8,14H,4-7,9-12H2,1H3
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n/an/a 0.340n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039101
PNG
(2-(3,4-Dichloro-phenyl)-1-[4-(3-hydroxy-pyrrolidin...)
Show SMILES Cc1cc2C(CN3CCC(O)C3)N(CCc2o1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H24Cl2N2O3/c1-13-8-16-19(12-24-6-4-15(26)11-24)25(7-5-20(16)28-13)21(27)10-14-2-3-17(22)18(23)9-14/h2-3,8-9,15,19,26H,4-7,10-12H2,1H3
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n/an/a 0.390n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045189
PNG
(1-{4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin...)
Show SMILES Clc1ccc(CC(=O)N2CCN(CC2CN2CCCC2)C(=O)C=C)cc1Cl
Show InChI InChI=1S/C20H25Cl2N3O2/c1-2-19(26)24-9-10-25(16(14-24)13-23-7-3-4-8-23)20(27)12-15-5-6-17(21)18(22)11-15/h2,5-6,11,16H,1,3-4,7-10,12-14H2
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n/an/a 0.420n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039104
PNG
((SS)-2-(3,4-Dichloro-phenyl)-1-[4-(3-hydroxy-pyrro...)
Show SMILES O[C@H]1CCN(C[C@H]2N(CCc3occc23)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2/t14-,18+/m0/s1
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n/an/a 0.470n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280145
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C20H29N3O5S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)29(2,27)28/h3-6,17-18,25H,7-14H2,1-2H3/t17?,18-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039103
PNG
((SR)-2-(3,4-Dichloro-phenyl)-1-[4-(3-hydroxy-pyrro...)
Show SMILES O[C@H]1CCN(C[C@@H]2N(CCc3occc23)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2/t14-,18-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045198
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-dimethylamino...)
Show SMILES COC(=O)N1CCN(C(CN(C)C)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H23Cl2N3O3/c1-20(2)10-13-11-21(17(24)25-3)6-7-22(13)16(23)9-12-4-5-14(18)15(19)8-12/h4-5,8,13H,6-7,9-11H2,1-3H3
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n/an/a 1.20n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039097
PNG
(2-(3,4-Dichloro-phenyl)-1-[4-(3,6-dihydro-2H-pyrid...)
Show SMILES Clc1ccc(CC(=O)N2CCc3occc3C2CN2CCC=CC2)cc1Cl |c:23|
Show InChI InChI=1S/C21H22Cl2N2O2/c22-17-5-4-15(12-18(17)23)13-21(26)25-10-6-20-16(7-11-27-20)19(25)14-24-8-2-1-3-9-24/h1-2,4-5,7,11-12,19H,3,6,8-10,13-14H2
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n/an/a 1.40n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280149
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H26F3N3O3/c1-14(27)25-8-9-26(17(12-25)11-24-7-6-18(28)13-24)19(29)10-15-2-4-16(5-3-15)20(21,22)23/h2-5,17-18,28H,6-13H2,1H3/t17?,18-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039098
PNG
(2-(3,4-Dichloro-phenyl)-1-[4-(3-hydroxy-pyrrolidin...)
Show SMILES OC1CCN(CC2N(CCc3occc23)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2
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n/an/a 2.70n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039102
PNG
((RS)-2-(3,4-Dichloro-phenyl)-1-[4-(3-hydroxy-pyrro...)
Show SMILES O[C@@H]1CCN(C[C@H]2N(CCc3occc23)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2/t14-,18-/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045184
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin-1-...)
Show SMILES CCOC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3
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n/an/a 3.5n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039100
PNG
(2-(3,4-Dichloro-phenyl)-1-[5-hydroxy-1-(3-hydroxy-...)
Show SMILES OC1CCN(CC2N(CCc3c(O)cccc23)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
Show InChI InChI=1S/C22H24Cl2N2O3/c23-18-5-4-14(10-19(18)24)11-22(29)26-9-7-17-16(2-1-3-21(17)28)20(26)13-25-8-6-15(27)12-25/h1-5,10,15,20,27-28H,6-9,11-13H2
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n/an/a 3.80n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045188
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-(3-methoxycar...)
Show SMILES COC(=O)\C=C1/CCN(CC2CN(CCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C(=O)OC)C1
Show InChI InChI=1S/C22H27Cl2N3O5/c1-31-21(29)11-16-5-6-25(12-16)13-17-14-26(22(30)32-2)7-8-27(17)20(28)10-15-3-4-18(23)19(24)9-15/h3-4,9,11,17H,5-8,10,12-14H2,1-2H3/b16-11+
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n/an/a 4n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280148
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1cc(F)cc(F)c1
Show InChI InChI=1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3/t17?,18-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50000091
PNG
((6S,11R)-3-Cyclopropylmethyl-6-ethyl-8-hydroxy-11-...)
Show SMILES CC[C@]12CCN(CC3CC3)C([C@@H]1C)C(=O)c1ccc(O)cc21 |TLB:6:5:13.21.15:11,14:13:11:5.3.4,THB:20:21:11:5.3.4|
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12-,17?,19-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 35: 48-56 (1992)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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n/an/a 6n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039099
PNG
(1-{5-[2-(3,4-Dichloro-phenyl)-acetyl]-4,5,6,7-tetr...)
Show SMILES Clc1ccc(CC(=O)N2CCc3occc3C2CN2CCC(=O)C2)cc1Cl
Show InChI InChI=1S/C20H20Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,18H,3-4,6-7,10-12H2
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n/an/a 6n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280150
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H26N4O5/c1-14(24)21-8-9-22(17(12-21)11-20-7-6-18(25)13-20)19(26)10-15-2-4-16(5-3-15)23(27)28/h2-5,17-18,25H,6-13H2,1H3/t17?,18-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045181
PNG
(1-{4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin...)
Show SMILES CCC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H27Cl2N3O2/c1-2-19(26)24-9-10-25(16(14-24)13-23-7-3-4-8-23)20(27)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3
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n/an/a 6.90n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM83435
PNG
(2-[3-[1-[2-(3,4-dichlorophenyl)ethanoyl-methyl-ami...)
Show SMILES CN(C(CN1CCCC1)c1cccc(OCC(O)=O)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)
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n/an/a 7.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045182
PNG
(1-(4-Acetyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl...)
Show SMILES CC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280142
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C19H26N4O5/c1-14(24)21-7-8-22(17(12-21)11-20-6-5-18(25)13-20)19(26)10-15-3-2-4-16(9-15)23(27)28/h2-4,9,17-18,25H,5-8,10-13H2,1H3/t17?,18-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 35: 48-56 (1992)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039107
PNG
(2-(3,4-Dichloro-phenyl)-1-(4-pyrrolidin-1-ylmethyl...)
Show SMILES Clc1ccc(CC(=O)N2CCc3occc3C2CN2CCCC2)cc1Cl
Show InChI InChI=1S/C20H22Cl2N2O2/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2
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n/an/a 15n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50229959
PNG
(CHEMBL152663)
Show SMILES [H][C@@]12CCC(=C)CC1(CCN(CC1CC1)C2)c1cccc(O)c1
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n/an/a 15n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 35: 48-56 (1992)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045183
PNG
(4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin-1-...)
Show SMILES Clc1ccc(CC(=O)N2CCN(CC2CN2CCCC2)C=O)cc1Cl
Show InChI InChI=1S/C18H23Cl2N3O2/c19-16-4-3-14(9-17(16)20)10-18(25)23-8-7-22(13-24)12-15(23)11-21-5-1-2-6-21/h3-4,9,13,15H,1-2,5-8,10-12H2
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n/an/a 15n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50039105
PNG
(2-(3,4-Dichloro-phenyl)-1-(4-dimethylaminomethyl-6...)
Show SMILES CN(C)CC1N(CCc2occc12)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H20Cl2N2O2/c1-21(2)11-16-13-6-8-24-17(13)5-7-22(16)18(23)10-12-3-4-14(19)15(20)9-12/h3-4,6,8-9,16H,5,7,10-11H2,1-2H3
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n/an/a 22n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay


J Med Chem 37: 2138-44 (1994)


BindingDB Entry DOI: 10.7270/Q2668C78
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 35: 48-56 (1992)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280143
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CSc1ccc(CC(=O)N2CCN(CC2CN2CC[C@H](O)C2)C(C)=O)cc1
Show InChI InChI=1S/C20H29N3O3S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17?,18-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280144
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES COc1cccc(CC(=O)N2CCN(CC2CN2CC[C@H](O)C2)C(C)=O)c1
Show InChI InChI=1S/C20H29N3O4/c1-15(24)22-8-9-23(17(13-22)12-21-7-6-18(25)14-21)20(26)11-16-4-3-5-19(10-16)27-2/h3-5,10,17-18,25H,6-9,11-14H2,1-2H3/t17?,18-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50229958
PNG
(CHEMBL152720)
Show SMILES [H][C@@]12CCC(=C)CC1(CCN(C)C2)c1cccc(O)c1
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n/an/a 60n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 35: 48-56 (1992)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045187
PNG
(1-{4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin...)
Show SMILES CCCC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H29Cl2N3O2/c1-2-5-20(27)25-10-11-26(17(15-25)14-24-8-3-4-9-24)21(28)13-16-6-7-18(22)19(23)12-16/h6-7,12,17H,2-5,8-11,13-15H2,1H3
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n/an/a 60n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50229964
PNG
(CHEMBL150615)
Show SMILES [H][C@@]12CC=CCC1(CCN(CC1CCC1)C2)c1cccc(O)c1 |c:3|
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n/an/a 60n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 35: 48-56 (1992)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50229957
PNG
(CHEMBL153459)
Show SMILES [H][C@@]12CC=CCC1(CCN(CC1CC1)C2)c1cccc(O)c1 |c:3|
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n/an/a 90n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 35: 48-56 (1992)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50229956
PNG
(CHEMBL153616)
Show SMILES [H][C@@]12CCC(=O)CC1(CCN(CC1CC1)C2)c1cccc(O)c1
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n/an/a 120n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 35: 48-56 (1992)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50229963
PNG
(CHEMBL347719)
Show SMILES [H][C@@]12CC=CCC1(CCN(C)C2)c1cccc(O)c1 |c:3|
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n/an/a 130n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 35: 48-56 (1992)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280151
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(cc1)S(C)=O
Show InChI InChI=1S/C20H29N3O4S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)28(2)27/h3-6,17-18,25H,7-14H2,1-2H3/t17?,18-,28?/m0/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50229960
PNG
(CHEMBL357705)
Show SMILES [H][C@@]12CCC(=C)CC1(CCN(CC=C)C2)c1cccc(O)c1
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n/an/a 140n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 35: 48-56 (1992)

More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50000087
PNG
(3-(2-Cyclopropylmethyl-octahydro-isoquinolin-4a-yl...)
Show SMILES Oc1cccc(c1)C12CCCC[C@H]1CN(CC1CC1)CC2
Show InChI InChI=1S/C19H27NO/c21-18-6-3-5-16(12-18)19-9-2-1-4-17(19)14-20(11-10-19)13-15-7-8-15/h3,5-6,12,15,17,21H,1-2,4,7-11,13-14H2/t17-,19?/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 35: 48-56 (1992)

More data for this
Ligand-Target Pair
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