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Articleid 50034723

Compile data set for download or QSAR
Found 16 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))
BDBM50280516
PNG
(2-(3,4-Dichloro-phenyl)-N-((1S,2S)-5-methoxy-2-pyr...)
Show SMILES COc1cccc2[C@@H]([C@H](CCc12)N1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H28Cl2N2O2/c1-27(23(29)15-16-8-10-19(25)20(26)14-16)24-18-6-5-7-22(30-2)17(18)9-11-21(24)28-12-3-4-13-28/h5-8,10,14,21,24H,3-4,9,11-13,15H2,1-2H3/t21-,24-/m0/s1
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Article
6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280515
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-((1S,2S)-2-pyrr...)
Show SMILES CN([C@@H]1[C@H](CCc2ccccc12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C23H26Cl2N2O/c1-26(22(28)15-16-8-10-19(24)20(25)14-16)23-18-7-3-2-6-17(18)9-11-21(23)27-12-4-5-13-27/h2-3,6-8,10,14,21,23H,4-5,9,11-13,15H2,1H3/t21-,23-/m0/s1
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Article
10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Kappa-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 |r|
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



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(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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38n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to mu opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(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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51n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to delta opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50280516
PNG
(2-(3,4-Dichloro-phenyl)-N-((1S,2S)-5-methoxy-2-pyr...)
Show SMILES COc1cccc2[C@@H]([C@H](CCc12)N1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H28Cl2N2O2/c1-27(23(29)15-16-8-10-19(25)20(26)14-16)24-18-6-5-7-22(30-2)17(18)9-11-21(24)28-12-3-4-13-28/h5-8,10,14,21,24H,3-4,9,11-13,15H2,1-2H3/t21-,24-/m0/s1
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304n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to mu opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50280515
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-((1S,2S)-2-pyrr...)
Show SMILES CN([C@@H]1[C@H](CCc2ccccc12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C23H26Cl2N2O/c1-26(22(28)15-16-8-10-19(24)20(25)14-16)23-18-7-3-2-6-17(18)9-11-21(23)27-12-4-5-13-27/h2-3,6-8,10,14,21,23H,4-5,9,11-13,15H2,1H3/t21-,23-/m0/s1
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545n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to mu opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(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 |r|
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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696n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to sigma opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Mu-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 |r|
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



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to mu opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(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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1.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to kappa opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50280516
PNG
(2-(3,4-Dichloro-phenyl)-N-((1S,2S)-5-methoxy-2-pyr...)
Show SMILES COc1cccc2[C@@H]([C@H](CCc12)N1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H28Cl2N2O2/c1-27(23(29)15-16-8-10-19(25)20(26)14-16)24-18-6-5-7-22(30-2)17(18)9-11-21(24)28-12-3-4-13-28/h5-8,10,14,21,24H,3-4,9,11-13,15H2,1-2H3/t21-,24-/m0/s1
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2.09E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to delta opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50280516
PNG
(2-(3,4-Dichloro-phenyl)-N-((1S,2S)-5-methoxy-2-pyr...)
Show SMILES COc1cccc2[C@@H]([C@H](CCc12)N1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H28Cl2N2O2/c1-27(23(29)15-16-8-10-19(25)20(26)14-16)24-18-6-5-7-22(30-2)17(18)9-11-21(24)28-12-3-4-13-28/h5-8,10,14,21,24H,3-4,9,11-13,15H2,1-2H3/t21-,24-/m0/s1
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5.16E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to sigma opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(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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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to sigma opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50280515
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-((1S,2S)-2-pyrr...)
Show SMILES CN([C@@H]1[C@H](CCc2ccccc12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C23H26Cl2N2O/c1-26(22(28)15-16-8-10-19(24)20(25)14-16)23-18-7-3-2-6-17(18)9-11-21(23)27-12-4-5-13-27/h2-3,6-8,10,14,21,23H,4-5,9,11-13,15H2,1H3/t21-,23-/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to delta opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50280515
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-((1S,2S)-2-pyrr...)
Show SMILES CN([C@@H]1[C@H](CCc2ccccc12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C23H26Cl2N2O/c1-26(22(28)15-16-8-10-19(24)20(25)14-16)23-18-7-3-2-6-17(18)9-11-21(23)27-12-4-5-13-27/h2-3,6-8,10,14,21,23H,4-5,9,11-13,15H2,1H3/t21-,23-/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to sigma opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
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 |r|
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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2.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to delta opioid receptor


Bioorg Med Chem Lett 2: 715-720 (1992)


Article DOI: 10.1016/S0960-894X(00)80398-4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%