Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50030084   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Kappa-type opioid receptor (Rattus norvegicus (rat))	BDBM50290967 (1-{(5R,7S,8S)-8-[(2-Benzofuran-4-yl-acetyl)-methyl...) Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1cccc2occc12 Show InChI InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of binding of [3H]-U-69,593 to cloned rat Opioid receptor kappa 1 expressed in CHO cell line				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Rattus norvegicus (rat))	BDBM50088375 (1-{8-[(2,3-Diphenyl-cycloprop-2-enecarbonyl)-methy...) Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1[NH+]1CCCC1)C(=O)C1C(=C1c1ccccc1)c1ccccc1 |c:23| Show InChI InChI=1S/C30H36N2O2/c1-31(24-15-17-30(16-10-20-34-30)21-25(24)32-18-8-9-19-32)29(33)28-26(22-11-4-2-5-12-22)27(28)23-13-6-3-7-14-23/h2-7,11-14,24-25,28H,8-10,15-21H2,1H3/p+1/t24-,25-,30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article	0.640	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of binding of [3H]-U-69,593 to cloned rat Opioid receptor kappa 1 expressed in CHO cell line				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50290967 (1-{(5R,7S,8S)-8-[(2-Benzofuran-4-yl-acetyl)-methyl...) Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1cccc2occc12 Show InChI InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article	87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of binding of [3H]-DAGO to rat brain mu opioid receptor				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50088375 (1-{8-[(2,3-Diphenyl-cycloprop-2-enecarbonyl)-methy...) Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1[NH+]1CCCC1)C(=O)C1C(=C1c1ccccc1)c1ccccc1 |c:23| Show InChI InChI=1S/C30H36N2O2/c1-31(24-15-17-30(16-10-20-34-30)21-25(24)32-18-8-9-19-32)29(33)28-26(22-11-4-2-5-12-22)27(28)23-13-6-3-7-14-23/h2-7,11-14,24-25,28H,8-10,15-21H2,1H3/p+1/t24-,25-,30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of binding of [3H]-DAGO to rat brain mu opioid receptor				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290972 (1-[Methyl-((1S,2S)-2-pyrrolidin-1-yl-cyclohexyl)-c...) Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)C1(C(O)=O)C(=C1c1ccccc1)c1ccccc1 |c:21| Show InChI InChI=1S/C28H32N2O3/c1-29(22-16-8-9-17-23(22)30-18-10-11-19-30)26(31)28(27(32)33)24(20-12-4-2-5-13-20)25(28)21-14-6-3-7-15-21/h2-7,12-15,22-23H,8-11,16-19H2,1H3,(H,32,33)/t22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290973 (CHEMBL318430 | N-Methyl-3,3-diphenyl-N-((1S,2S)-2-...) Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)CC(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C26H34N2O/c1-27(24-16-8-9-17-25(24)28-18-10-11-19-28)26(29)20-23(21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-7,12-15,23-25H,8-11,16-20H2,1H3/t24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290967 (1-{(5R,7S,8S)-8-[(2-Benzofuran-4-yl-acetyl)-methyl...) Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1cccc2occc12 Show InChI InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	n/a	n/a	3.30	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290974 (CHEMBL327944 | N-Methyl-2,2-diphenyl-N-((1S,2S)-2-...) Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)C(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C25H32N2O/c1-26(22-16-8-9-17-23(22)27-18-10-11-19-27)25(28)24(20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-7,12-15,22-24H,8-11,16-19H2,1H3/t22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290975 (2-(3-Methoxy-phenyl)-3-phenyl-cycloprop-2-enecarbo...) Show SMILES COc1cccc(c1)C1=C(C1C(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1)c1ccccc1 |t:9| Show InChI InChI=1S/C28H34N2O2/c1-29(23-15-6-7-16-24(23)30-17-8-9-18-30)28(31)27-25(20-11-4-3-5-12-20)26(27)21-13-10-14-22(19-21)32-2/h3-5,10-14,19,23-24,27H,6-9,15-18H2,1-2H3/t23-,24-,27?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	300	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290976 (1-[Methyl-((1S,2S)-2-pyrrolidin-1-yl-cyclohexyl)-c...) Show SMILES COC(=O)C1(C(=O)N(C)[C@H]2CCCC[C@@H]2N2CCCC2)C(=C1c1ccccc1)c1ccccc1 |c:22| Show InChI InChI=1S/C29H34N2O3/c1-30(23-17-9-10-18-24(23)31-19-11-12-20-31)27(32)29(28(33)34-2)25(21-13-5-3-6-14-21)26(29)22-15-7-4-8-16-22/h3-8,13-16,23-24H,9-12,17-20H2,1-2H3/t23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290977 (2,2-Diphenyl-cyclopropanecarboxylic acid methyl-((...) Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)C1CC1(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C27H34N2O/c1-28(24-16-8-9-17-25(24)29-18-10-11-19-29)26(30)23-20-27(23,21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-7,12-15,23-25H,8-11,16-20H2,1H3/t23?,24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290978 (2-(3-Chloro-phenyl)-3-phenyl-cycloprop-2-enecarbox...) Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)C1C(=C1c1cccc(Cl)c1)c1ccccc1 |c:18| Show InChI InChI=1S/C27H31ClN2O/c1-29(22-14-5-6-15-23(22)30-16-7-8-17-30)27(31)26-24(19-10-3-2-4-11-19)25(26)20-12-9-13-21(28)18-20/h2-4,9-13,18,22-23,26H,5-8,14-17H2,1H3/t22-,23-,26?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	141	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290971 (2,3-Diphenyl-cycloprop-2-enecarboxylic acid methyl...) Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)C1C(=C1c1ccccc1)c1ccccc1 |c:18| Show InChI InChI=1S/C27H32N2O/c1-28(22-16-8-9-17-23(22)29-18-10-11-19-29)27(30)26-24(20-12-4-2-5-13-20)25(26)21-14-6-3-7-15-21/h2-7,12-15,22-23,26H,8-11,16-19H2,1H3/t22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	32	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290970 (2,3-Diphenyl-cyclopropanecarboxylic acid methyl-((...) Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)C1C(C1c1ccccc1)c1ccccc1 Show InChI InChI=1S/C27H34N2O/c1-28(22-16-8-9-17-23(22)29-18-10-11-19-29)27(30)26-24(20-12-4-2-5-13-20)25(26)21-14-6-3-7-15-21/h2-7,12-15,22-26H,8-11,16-19H2,1H3/t22-,23-,24?,25?,26?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50088375 (1-{8-[(2,3-Diphenyl-cycloprop-2-enecarbonyl)-methy...) Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1[NH+]1CCCC1)C(=O)C1C(=C1c1ccccc1)c1ccccc1 |c:23| Show InChI InChI=1S/C30H36N2O2/c1-31(24-15-17-30(16-10-20-34-30)21-25(24)32-18-8-9-19-32)29(33)28-26(22-11-4-2-5-12-22)27(28)23-13-6-3-7-14-23/h2-7,11-14,24-25,28H,8-10,15-21H2,1H3/p+1/t24-,25-,30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	9.60	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290969 (2-(4-Chloro-phenyl)-3-phenyl-cycloprop-2-enecarbox...) Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)C1C(=C1c1ccc(Cl)cc1)c1ccccc1 |c:18| Show InChI InChI=1S/C27H31ClN2O/c1-29(22-11-5-6-12-23(22)30-17-7-8-18-30)27(31)26-24(19-9-3-2-4-10-19)25(26)20-13-15-21(28)16-14-20/h2-4,9-10,13-16,22-23,26H,5-8,11-12,17-18H2,1H3/t22-,23-,26?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50290968 (9H-Fluorene-9-carboxylic acid methyl-((1S,2S)-2-py...) Show SMILES CN([C@H]1CCCC[C@@H]1N1CCCC1)C(=O)C1c2ccccc2-c2ccccc12 Show InChI InChI=1S/C25H30N2O/c1-26(22-14-6-7-15-23(22)27-16-8-9-17-27)25(28)24-20-12-4-2-10-18(20)19-11-3-5-13-21(19)24/h2-5,10-13,22-24H,6-9,14-17H2,1H3/t22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	22	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens				Bioorg Med Chem Lett 7: 291-296 (1997) Article DOI: 10.1016/S0960-894X(96)00615-4 BindingDB Entry DOI: 10.7270/Q2G160VS
					More data for this Ligand-Target Pair