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PubMed code 8035420

Compile data set for download or QSAR
Found 13 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))
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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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>1.00E+3n/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)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%