Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50010260   

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 (Homo sapiens (Human))	BDBM50092516 (3-{[(Methoxycarbonyl-pyridin-2-yl-methyl)-methyl-a...) Show SMILES COC(=O)C12CN(C)CC(C(N(C)C1c1ccccn1)c1ccccn1)(C(=O)OC)C2=O |TLB:12:11:30:6.5.8,20:10:30:6.5.8,14:13:30:6.5.8| Show InChI InChI=1S/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition against [3H]-CI 977 rat Opioid receptor kappa 1				J Med Chem 43: 3746-51 (2000) BindingDB Entry DOI: 10.7270/Q2H41QPP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50092518 (3-[{[Methoxycarbonyl-(4-methoxy-phenyl)-methyl]-me...) Show SMILES COC(=O)C12CN(C)CC(C(N(C)C1c1ccc(OC)cc1)c1ccc(OC)cc1)(C(=O)OC)C2=O |TLB:12:11:34:6.5.8,22:10:34:6.5.8,14:13:34:6.5.8| Show InChI InChI=1S/C27H32N2O7/c1-28-15-26(24(31)35-5)21(17-7-11-19(33-3)12-8-17)29(2)22(18-9-13-20(34-4)14-10-18)27(16-28,23(26)30)25(32)36-6/h7-14,21-22H,15-16H2,1-6H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition against [3H]-diprenorphine human Opioid receptor kappa 1 at 10 micromol/L				J Med Chem 43: 3746-51 (2000) BindingDB Entry DOI: 10.7270/Q2H41QPP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50092515 (3-((3-Hydroxy-phenyl)-{[(3-hydroxy-phenyl)-methoxy...) Show SMILES COC(=O)C12CN(C)CC(C(N(C)C1c1cccc(O)c1)c1cccc(O)c1)(C(=O)OC)C2=O |TLB:12:11:32:6.5.8,21:10:32:6.5.8,14:13:32:6.5.8| Show InChI InChI=1S/C25H28N2O7/c1-26-13-24(22(31)33-3)19(15-7-5-9-17(28)11-15)27(2)20(16-8-6-10-18(29)12-16)25(14-26,21(24)30)23(32)34-4/h5-12,19-20,28-29H,13-14H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition against [3H]-CI 977 rat Opioid receptor kappa 1				J Med Chem 43: 3746-51 (2000) BindingDB Entry DOI: 10.7270/Q2H41QPP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50092521 (3-((3-Fluoro-phenyl)-{[(3-fluoro-phenyl)-methoxyca...) Show SMILES COC(=O)C12CN(C)CC(C(N(C)C1c1cccc(F)c1)c1cccc(F)c1)(C(=O)OC)C2=O |TLB:12:11:32:6.5.8,21:10:32:6.5.8,14:13:32:6.5.8| Show InChI InChI=1S/C25H26F2N2O5/c1-28-13-24(22(31)33-3)19(15-7-5-9-17(26)11-15)29(2)20(16-8-6-10-18(27)12-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition against [3H]-diprenorphine human Opioid receptor kappa 1				J Med Chem 43: 3746-51 (2000) BindingDB Entry DOI: 10.7270/Q2H41QPP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50092520 (3-((4-Fluoro-phenyl)-{[(4-fluoro-phenyl)-methoxyca...) Show SMILES COC(=O)C12CN(C)CC(C(N(C)C1c1ccc(F)cc1)c1ccc(F)cc1)(C(=O)OC)C2=O |TLB:12:11:32:6.8.5,14:13:32:6.8.5,21:10:32:6.8.5| Show InChI InChI=1S/C25H26F2N2O5/c1-28-13-24(22(31)33-3)19(15-5-9-17(26)10-6-15)29(2)20(16-7-11-18(27)12-8-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition against [3H]-diprenorphine human Opioid receptor kappa 1 at 10 micromol/L				J Med Chem 43: 3746-51 (2000) BindingDB Entry DOI: 10.7270/Q2H41QPP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50092519 (3-{[(Methoxycarbonyl-quinolin-2-yl-methyl)-methyl-...) Show SMILES COC(=O)C12CN(C)CC(C(N(C)C1c1ccc3ccccc3n1)c1ccc3ccccc3n1)(C(=O)OC)C2=O |TLB:12:11:38:6.8.5,14:13:38:6.8.5,24:10:38:6.8.5| Show InChI InChI=1S/C31H30N4O5/c1-34-17-30(28(37)39-3)25(23-15-13-19-9-5-7-11-21(19)32-23)35(2)26(31(18-34,27(30)36)29(38)40-4)24-16-14-20-10-6-8-12-22(20)33-24/h5-16,25-26H,17-18H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition against [3H]-diprenorphine human Opioid receptor kappa 1				J Med Chem 43: 3746-51 (2000) BindingDB Entry DOI: 10.7270/Q2H41QPP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50092517 (3-{[(Carboxy-phenyl-methyl)-methyl-amino]-phenyl-m...) Show SMILES CN1CC2(C(N(C)C(c3ccccc3)C(C1)(C(O)=O)C2=O)c1ccccc1)C(O)=O |TLB:6:5:19:1.15.2,21:4:19:1.15.2,8:7:19:1.15.2| Show InChI InChI=1S/C23H24N2O5/c1-24-13-22(20(27)28)17(15-9-5-3-6-10-15)25(2)18(16-11-7-4-8-12-16)23(14-24,19(22)26)21(29)30/h3-12,17-18H,13-14H2,1-2H3,(H,27,28)(H,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition against [3H]-diprenorphine human Opioid receptor kappa 1 at 10 micromol/L				J Med Chem 43: 3746-51 (2000) BindingDB Entry DOI: 10.7270/Q2H41QPP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50092514 (3-{[(Methoxycarbonyl-m-tolyl-methyl)-methyl-amino]...) Show SMILES COC(=O)C12CN(C)CC(C(N(C)C1c1cccc(C)c1)c1cccc(C)c1)(C(=O)OC)C2=O |TLB:12:11:32:6.5.8,21:10:32:6.5.8,14:13:32:6.5.8| Show InChI InChI=1S/C27H32N2O5/c1-17-9-7-11-19(13-17)21-26(24(31)33-5)15-28(3)16-27(23(26)30,25(32)34-6)22(29(21)4)20-12-8-10-18(2)14-20/h7-14,21-22H,15-16H2,1-6H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition against [3H]-CI 977 rat Opioid receptor kappa 1 at 10 micromol/L				J Med Chem 43: 3746-51 (2000) BindingDB Entry DOI: 10.7270/Q2H41QPP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50092513 (3-((4-Chloro-phenyl)-{[(4-chloro-phenyl)-ethoxycar...) Show SMILES CCOC(=O)C12CN(C)CC(C(N(C)C1c1ccc(Cl)cc1)c1ccc(Cl)cc1)(C(=O)OCC)C2=O |TLB:13:12:34:7.9.6,15:14:34:7.9.6,22:11:34:7.9.6| Show InChI InChI=1S/C27H30Cl2N2O5/c1-5-35-24(33)26-15-30(3)16-27(23(26)32,25(34)36-6-2)22(18-9-13-20(29)14-10-18)31(4)21(26)17-7-11-19(28)12-8-17/h7-14,21-22H,5-6,15-16H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.98E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Würzburg Curated by ChEMBL					Assay Description Inhibition against [3H]-diprenorphine human Opioid receptor kappa 1				J Med Chem 43: 3746-51 (2000) BindingDB Entry DOI: 10.7270/Q2H41QPP
					More data for this Ligand-Target Pair