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PubMed code 1319495

Compile data set for download or QSAR
Found 21 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/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000784
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(7-pyrrolidin-1...)
Show SMILES CN([C@H]1CCC2(C[C@@H]1N1CCCC1)OCCO2)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H28Cl2N2O3/c1-24(20(26)13-15-4-5-16(22)17(23)12-15)18-6-7-21(27-10-11-28-21)14-19(18)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-/m0/s1
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PubMed
1.5n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa from guinea pig brain membranes using [3H]ethylketocyclazocine as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM83436
PNG
(2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-(1...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1
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8.60n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa from guinea pig brain membranes using [3H]ethylketocyclazocine as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
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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15n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa from guinea pig brain membranes using [3H]ethylketocyclazocine as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000785
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(5-oxo-2-pyrrol...)
Show SMILES CN([C@H]1CC(=O)CC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H24Cl2N2O2/c1-22(19(25)11-13-4-6-15(20)16(21)10-13)18-12-14(24)5-7-17(18)23-8-2-3-9-23/h4,6,10,17-18H,2-3,5,7-9,11-12H2,1H3/t17-,18-/m0/s1
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78n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa from guinea pig brain membranes using [3H]ethylketocyclazocine as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000782
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(8-pyrrolidin-1...)
Show SMILES CN([C@H]1CC2(CC[C@@H]1N1CCCC1)OCCO2)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H28Cl2N2O3/c1-24(20(26)13-15-4-5-16(22)17(23)12-15)19-14-21(27-10-11-28-21)7-6-18(19)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-/m0/s1
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94n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa from guinea pig brain membranes using [3H]ethylketocyclazocine as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000786
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-methylene-2-...)
Show SMILES CN([C@H]1C[C@@]2(CC(=C)C(=O)O2)CC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H28Cl2N2O3/c1-15-13-23(30-22(15)29)8-7-19(27-9-3-4-10-27)20(14-23)26(2)21(28)12-16-5-6-17(24)18(25)11-16/h5-6,11,19-20H,1,3-4,7-10,12-14H2,2H3/t19-,20-,23-/m0/s1
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109n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa from guinea pig brain membranes using [3H]ethylketocyclazocine as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM83436
PNG
(2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-(1...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1
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252n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50000784
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(7-pyrrolidin-1...)
Show SMILES CN([C@H]1CCC2(C[C@@H]1N1CCCC1)OCCO2)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H28Cl2N2O3/c1-24(20(26)13-15-4-5-16(22)17(23)12-15)18-6-7-21(27-10-11-28-21)14-19(18)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-/m0/s1
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702n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
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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825n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50000781
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-methylene-2-...)
Show SMILES CN([C@H]1C[C@]2(CC(=C)C(=O)O2)CC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H28Cl2N2O3/c1-15-13-23(30-22(15)29)8-7-19(27-9-3-4-10-27)20(14-23)26(2)21(28)12-16-5-6-17(24)18(25)11-16/h5-6,11,19-20H,1,3-4,7-10,12-14H2,2H3/t19-,20-,23+/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa from guinea pig brain membranes using [3H]ethylketocyclazocine as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50000784
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(7-pyrrolidin-1...)
Show SMILES CN([C@H]1CCC2(C[C@@H]1N1CCCC1)OCCO2)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H28Cl2N2O3/c1-24(20(26)13-15-4-5-16(22)17(23)12-15)18-6-7-21(27-10-11-28-21)14-19(18)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-/m0/s1
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1.64E+3n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50000781
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-methylene-2-...)
Show SMILES CN([C@H]1C[C@]2(CC(=C)C(=O)O2)CC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H28Cl2N2O3/c1-15-13-23(30-22(15)29)8-7-19(27-9-3-4-10-27)20(14-23)26(2)21(28)12-16-5-6-17(24)18(25)11-16/h5-6,11,19-20H,1,3-4,7-10,12-14H2,2H3/t19-,20-,23+/m0/s1
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2.61E+3n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50000786
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-methylene-2-...)
Show SMILES CN([C@H]1C[C@@]2(CC(=C)C(=O)O2)CC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H28Cl2N2O3/c1-15-13-23(30-22(15)29)8-7-19(27-9-3-4-10-27)20(14-23)26(2)21(28)12-16-5-6-17(24)18(25)11-16/h5-6,11,19-20H,1,3-4,7-10,12-14H2,2H3/t19-,20-,23-/m0/s1
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3.15E+3n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50000782
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(8-pyrrolidin-1...)
Show SMILES CN([C@H]1CC2(CC[C@@H]1N1CCCC1)OCCO2)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H28Cl2N2O3/c1-24(20(26)13-15-4-5-16(22)17(23)12-15)19-14-21(27-10-11-28-21)7-6-18(19)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-/m0/s1
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5.21E+3n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM83436
PNG
(2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-(1...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1
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9.40E+3n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50000786
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-methylene-2-...)
Show SMILES CN([C@H]1C[C@@]2(CC(=C)C(=O)O2)CC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H28Cl2N2O3/c1-15-13-23(30-22(15)29)8-7-19(27-9-3-4-10-27)20(14-23)26(2)21(28)12-16-5-6-17(24)18(25)11-16/h5-6,11,19-20H,1,3-4,7-10,12-14H2,2H3/t19-,20-,23-/m0/s1
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9.51E+3n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Delta-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
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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>1.00E+4n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50000781
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-methylene-2-...)
Show SMILES CN([C@H]1C[C@]2(CC(=C)C(=O)O2)CC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H28Cl2N2O3/c1-15-13-23(30-22(15)29)8-7-19(27-9-3-4-10-27)20(14-23)26(2)21(28)12-16-5-6-17(24)18(25)11-16/h5-6,11,19-20H,1,3-4,7-10,12-14H2,2H3/t19-,20-,23+/m0/s1
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1.23E+4n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50000785
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(5-oxo-2-pyrrol...)
Show SMILES CN([C@H]1CC(=O)CC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H24Cl2N2O2/c1-22(19(25)11-13-4-6-15(20)16(21)10-13)18-12-14(24)5-7-17(18)23-8-2-3-9-23/h4,6,10,17-18H,2-3,5,7-9,11-12H2,1H3/t17-,18-/m0/s1
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1.30E+4n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50000782
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(8-pyrrolidin-1...)
Show SMILES CN([C@H]1CC2(CC[C@@H]1N1CCCC1)OCCO2)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H28Cl2N2O3/c1-24(20(26)13-15-4-5-16(22)17(23)12-15)19-14-21(27-10-11-28-21)7-6-18(19)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-/m0/s1
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1.75E+4n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50000785
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(5-oxo-2-pyrrol...)
Show SMILES CN([C@H]1CC(=O)CC[C@@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H24Cl2N2O2/c1-22(19(25)11-13-4-6-15(20)16(21)10-13)18-12-14(24)5-7-17(18)23-8-2-3-9-23/h4,6,10,17-18H,2-3,5,7-9,11-12H2,1H3/t17-,18-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor delta from guinea pig brain membranes using [3H]DADLE as radioligand


Citation and Details
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Ligand-Target Pair
* indicates data uncertainty>20%