Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50036813   

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 (Cavia porcellus (domestic guinea pig))	BDBM50001107 (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	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Napoli"Federico II" Curated by ChEMBL					Assay Description Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates				J Med Chem 43: 2124-34 (2000) BindingDB Entry DOI: 10.7270/Q23N242D
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50008888 ((threo)2-(3,4-Dichloro-phenyl)-1-[2-(1-methyl-pyrr...) Show SMILES CN1CCCC1C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C18H24Cl2N2O/c1-21-9-4-6-16(21)17-5-2-3-10-22(17)18(23)12-13-7-8-14(19)15(20)11-13/h7-8,11,16-17H,2-6,9-10,12H2,1H3	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Napoli"Federico II" Curated by ChEMBL					Assay Description Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates				J Med Chem 43: 2124-34 (2000) BindingDB Entry DOI: 10.7270/Q23N242D
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50088377 (1-{2-[3-(3,4-Dichloro-phenyl)-2-oxo-tetrahydro-pyr...) Show SMILES Clc1ccc(cc1Cl)N1CCCN([C@H](C[NH+]2CCCC2)c2ccccc2)C1=O Show InChI InChI=1S/C22H25Cl2N3O/c23-19-10-9-18(15-20(19)24)26-13-6-14-27(22(26)28)21(16-25-11-4-5-12-25)17-7-2-1-3-8-17/h1-3,7-10,15,21H,4-6,11-14,16H2/p+1/t21-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	0.420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Napoli"Federico II" Curated by ChEMBL					Assay Description Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates				J Med Chem 43: 2124-34 (2000) BindingDB Entry DOI: 10.7270/Q23N242D
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50088379 (1-[4-(5,6-Dichloro-indane-1-carbonyl)-thiomorpholi...) Show SMILES Clc1cc2CC[C@@H](C(=O)N3CCSC[C@H]3C[NH+]3CCCC3)c2cc1Cl Show InChI InChI=1S/C19H24Cl2N2OS/c20-17-9-13-3-4-15(16(13)10-18(17)21)19(24)23-7-8-25-12-14(23)11-22-5-1-2-6-22/h9-10,14-15H,1-8,11-12H2/p+1/t14-,15-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	0.440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Napoli"Federico II" Curated by ChEMBL					Assay Description Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates				J Med Chem 43: 2124-34 (2000) BindingDB Entry DOI: 10.7270/Q23N242D
					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	PubMed	0.640	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Napoli"Federico II" Curated by ChEMBL					Assay Description Inhibition of [3H]- U-69593 binding in cloned rat Opioid receptor kappa 1 expressed in CHO cell line				J Med Chem 43: 2124-34 (2000) BindingDB Entry DOI: 10.7270/Q23N242D
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50000296 (CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...) 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	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	0.890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Napoli"Federico II" Curated by ChEMBL					Assay Description Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates				J Med Chem 43: 2124-34 (2000) BindingDB Entry DOI: 10.7270/Q23N242D
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50088380 (1-(1-{[2-(3,4-Dichloro-phenyl)-acetyl]-methyl-amin...) Show SMILES CN([C@@H]1[C@H](CCc2cc(O)ccc12)[NH+]1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C23H26Cl2N2O2/c1-26(22(29)13-15-4-8-19(24)20(25)12-15)23-18-7-6-17(28)14-16(18)5-9-21(23)27-10-2-3-11-27/h4,6-8,12,14,21,23,28H,2-3,5,9-11,13H2,1H3/p+1/t21-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Napoli"Federico II" Curated by ChEMBL					Assay Description Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates				J Med Chem 43: 2124-34 (2000) BindingDB Entry DOI: 10.7270/Q23N242D
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50088374 (1-{2-[3-(3,4-Dichloro-phenyl)-2-oxo-pyrrolidin-1-y...) Show SMILES Clc1ccc(cc1Cl)[C@H]1CCN([C@H]2CCCC[C@@H]2[NH+]2CCCC2)C1=O Show InChI InChI=1S/C20H26Cl2N2O/c21-16-8-7-14(13-17(16)22)15-9-12-24(20(15)25)19-6-2-1-5-18(19)23-10-3-4-11-23/h7-8,13,15,18-19H,1-6,9-12H2/p+1/t15-,18+,19+/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Napoli"Federico II" Curated by ChEMBL					Assay Description Inhibition of [3H]EKC binding to Opioid receptor kappa 1 in guinea pig forebrain				J Med Chem 43: 2124-34 (2000) BindingDB Entry DOI: 10.7270/Q23N242D
					More data for this Ligand-Target Pair