Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50000599   

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))	BDBM50254704 (CHEMBL4073100) Show SMILES Cc1cc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)ccc1C(F)(F)F Show InChI InChI=1S/C21H17F3N4OS/c1-14-11-15(7-8-17(14)21(22,23)24)13-30-20-27-26-19(18-6-2-3-9-25-18)28(20)12-16-5-4-10-29-16/h2-11H,12-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50003755 ((2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-(p...) Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1 Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM65817 (2-[5-[(3,4-dichlorobenzyl)thio]-4-(2-furfuryl)-1,2...) Show SMILES Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl Show InChI InChI=1S/C19H14Cl2N4OS/c20-15-7-6-13(10-16(15)21)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-14-4-3-9-26-14/h1-10H,11-12H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50254706 (CHEMBL226997) Show SMILES CN([C@H]1CC[C@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50254705 (CHEMBL4068633) Show SMILES [H][C@]12CCN(Cc3ccccc3F)C(=O)[C@@]1([H])[C@H](CC=C2)C(=O)Nc1ccc(C)c(c1)C(F)(F)F |r,c:21| Show InChI InChI=1S/C25H24F4N2O2/c1-15-9-10-18(13-20(15)25(27,28)29)30-23(32)19-7-4-6-16-11-12-31(24(33)22(16)19)14-17-5-2-3-8-21(17)26/h2-6,8-10,13,16,19,22H,7,11-12,14H2,1H3,(H,30,32)/t16-,19-,22+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM214799 (1xx) Show SMILES FC(F)(F)c1cc(NC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4)C(=O)[C@@H]23)ccc1Cl |r,c:12| Show InChI InChI=1S/C24H22ClF3N2O2/c25-20-10-9-17(13-19(20)24(26,27)28)29-22(31)18-8-4-7-16-11-12-30(23(32)21(16)18)14-15-5-2-1-3-6-15/h1-7,9-10,13,16,18,21H,8,11-12,14H2,(H,29,31)/t16-,18-,21+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50254706 (CHEMBL226997) Show SMILES CN([C@H]1CC[C@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	63	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50003755 ((2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-(p...) Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1 Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	57	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as beta-arrestin2 recruitment by enzyme fragment complementation meth...				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50254705 (CHEMBL4068633) Show SMILES [H][C@]12CCN(Cc3ccccc3F)C(=O)[C@@]1([H])[C@H](CC=C2)C(=O)Nc1ccc(C)c(c1)C(F)(F)F |r,c:21| Show InChI InChI=1S/C25H24F4N2O2/c1-15-9-10-18(13-20(15)25(27,28)29)30-23(32)19-7-4-6-16-11-12-31(24(33)22(16)19)14-17-5-2-3-8-21(17)26/h2-6,8-10,13,16,19,22H,7,11-12,14H2,1H3,(H,30,32)/t16-,19-,22+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as beta-arrestin2 recruitment by enzyme fragment complementation meth...				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM65817 (2-[5-[(3,4-dichlorobenzyl)thio]-4-(2-furfuryl)-1,2...) Show SMILES Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl Show InChI InChI=1S/C19H14Cl2N4OS/c20-15-7-6-13(10-16(15)21)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-14-4-3-9-26-14/h1-10H,11-12H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.99E+3	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as beta-arrestin2 recruitment by enzyme fragment complementation meth...				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50254704 (CHEMBL4073100) Show SMILES Cc1cc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)ccc1C(F)(F)F Show InChI InChI=1S/C21H17F3N4OS/c1-14-11-15(7-8-17(14)21(22,23)24)13-30-20-27-26-19(18-6-2-3-9-25-18)28(20)12-16-5-4-10-29-16/h2-11H,12-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.13E+3	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as beta-arrestin2 recruitment by enzyme fragment complementation meth...				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM214799 (1xx) Show SMILES FC(F)(F)c1cc(NC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4)C(=O)[C@@H]23)ccc1Cl |r,c:12| Show InChI InChI=1S/C24H22ClF3N2O2/c25-20-10-9-17(13-19(20)24(26,27)28)29-22(31)18-8-4-7-16-11-12-30(23(32)21(16)18)14-15-5-2-1-3-6-15/h1-7,9-10,13,16,18,21H,8,11-12,14H2,(H,29,31)/t16-,18-,21+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Departments of Molecular Medicine and Neuroscience, The Scripps Research Institute, Jupiter, Florida 33458, United States. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as beta-arrestin2 recruitment by enzyme fragment complementation meth...				ACS Med Chem Lett 8: 694-700 (2017) Article DOI: 10.1021/acsmedchemlett.7b00224 BindingDB Entry DOI: 10.7270/Q23N25TP
					More data for this Ligand-Target Pair