Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50039137   

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))	BDBM82551 (C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r| Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50316615 ((+)-Methyl(1S,2R,5R)-8-[2-(3,4-Dichlorophenyl)acet...) Show SMILES COC(=O)N1C[C@H]2[C@@H](CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |r,TLB:2:4:12.11:9.8.7,THB:24:7:12.11:4.5| Show InChI InChI=1S/C21H27Cl2N3O3/c1-29-21(28)25-13-19-18(24-8-2-3-9-24)7-5-15(25)12-26(19)20(27)11-14-4-6-16(22)17(23)10-14/h4,6,10,15,18-19H,2-3,5,7-9,11-13H2,1H3/t15-,18-,19+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50000788 ((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...) Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r| Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50316619 ((+)-1-[(1S,2R,5R)-6-Benzyl-2-(pyrrolidin-1-yl)-6,8...) Show SMILES Clc1ccc(CC(=O)N2C[C@H]3CC[C@H]([C@@H]2CN3Cc2ccccc2)N2CCCC2)cc1Cl |r,TLB:24:13:8.9:16.15,THB:17:16:8.9:11.12.13| Show InChI InChI=1S/C26H31Cl2N3O/c27-22-10-8-20(14-23(22)28)15-26(32)31-17-21-9-11-24(29-12-4-5-13-29)25(31)18-30(21)16-19-6-2-1-3-7-19/h1-3,6-8,10,14,21,24-25H,4-5,9,11-13,15-18H2/t21-,24-,25+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50316613 ((1S,2S,5R)-methyl 8-(2-(3,4-dichlorophenyl)acetyl)...) Show SMILES COC(=O)N1C[C@H]2[C@H](CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |r,TLB:2:4:12.11:9.8.7,THB:24:7:12.11:4.5| Show InChI InChI=1S/C21H27Cl2N3O3/c1-29-21(28)25-13-19-18(24-8-2-3-9-24)7-5-15(25)12-26(19)20(27)11-14-4-6-16(22)17(23)10-14/h4,6,10,15,18-19H,2-3,5,7-9,11-13H2,1H3/t15-,18+,19+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50316618 ((-)-1-[(1R,2R,5S)-6-Benzyl-2-(pyrrolidin-1-yl)-6,8...) Show SMILES Clc1ccc(CC(=O)N2C[C@@H]3CC[C@H]([C@H]2CN3Cc2ccccc2)N2CCCC2)cc1Cl |r,TLB:24:13:8.9:16.15,THB:17:16:8.9:11.12.13| Show InChI InChI=1S/C26H31Cl2N3O/c27-22-10-8-20(14-23(22)28)15-26(32)31-17-21-9-11-24(29-12-4-5-13-29)25(31)18-30(21)16-19-6-2-1-3-7-19/h1-3,6-8,10,14,21,24-25H,4-5,9,11-13,15-18H2/t21-,24+,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50316620 ((-)-1-[(1R,2S,5S)-6-Benzyl-2-(pyrrolidin-1-yl)-6,8...) Show SMILES Clc1ccc(CC(=O)N2C[C@@H]3CC[C@@H]([C@H]2CN3Cc2ccccc2)N2CCCC2)cc1Cl |r,TLB:24:13:8.9:16.15,THB:17:16:8.9:11.12.13| Show InChI InChI=1S/C26H31Cl2N3O/c27-22-10-8-20(14-23(22)28)15-26(32)31-17-21-9-11-24(29-12-4-5-13-29)25(31)18-30(21)16-19-6-2-1-3-7-19/h1-3,6-8,10,14,21,24-25H,4-5,9,11-13,15-18H2/t21-,24-,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50316616 ((-)-Methyl(1R,2S,5S)-8-[2-(3,4-Dichlorophenyl)acet...) Show SMILES COC(=O)N1C[C@@H]2[C@H](CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |r,TLB:2:4:12.11:9.8.7,THB:24:7:12.11:4.5| Show InChI InChI=1S/C21H27Cl2N3O3/c1-29-21(28)25-13-19-18(24-8-2-3-9-24)7-5-15(25)12-26(19)20(27)11-14-4-6-16(22)17(23)10-14/h4,6,10,15,18-19H,2-3,5,7-9,11-13H2,1H3/t15-,18-,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50316612 ((-)-1-{(1R,2S,5S)-8-[2-(3,4-Dichlorophenyl)acetyl]...) Show SMILES CCC(=O)N1C[C@@H]2[C@H](CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |r,TLB:2:4:12.11:9.8.7,THB:24:7:12.11:4.5| Show InChI InChI=1S/C22H29Cl2N3O2/c1-2-21(28)26-14-20-19(25-9-3-4-10-25)8-6-16(26)13-27(20)22(29)12-15-5-7-17(23)18(24)11-15/h5,7,11,16,19-20H,2-4,6,8-10,12-14H2,1H3/t16-,19-,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50316610 ((-)-1-{(1R,2R,5S)-8-[2-(3,4-Dichlorophenyl)acetyl]...) Show SMILES CCC(=O)N1C[C@@H]2[C@@H](CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |r,TLB:2:4:12.11:9.8.7,THB:24:7:12.11:4.5| Show InChI InChI=1S/C22H29Cl2N3O2/c1-2-21(28)26-14-20-19(25-9-3-4-10-25)8-6-16(26)13-27(20)22(29)12-15-5-7-17(23)18(24)11-15/h5,7,11,16,19-20H,2-4,6,8-10,12-14H2,1H3/t16-,19+,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50316609 ((+)-1-{(1S,2S,5R)-8-[2-(3,4-Dichlorophenyl)acetyl]...) Show SMILES CCC(=O)N1C[C@H]2[C@H](CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |r,TLB:2:4:12.11:9.8.7,THB:24:7:12.11:4.5| Show InChI InChI=1S/C22H29Cl2N3O2/c1-2-21(28)26-14-20-19(25-9-3-4-10-25)8-6-16(26)13-27(20)22(29)12-15-5-7-17(23)18(24)11-15/h5,7,11,16,19-20H,2-4,6,8-10,12-14H2,1H3/t16-,19+,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50316614 ((1R,2R,5S)-methyl 8-(2-(3,4-dichlorophenyl)acetyl)...) Show SMILES COC(=O)N1C[C@@H]2[C@@H](CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |r,TLB:2:4:12.11:9.8.7,THB:24:7:12.11:4.5| Show InChI InChI=1S/C21H27Cl2N3O3/c1-29-21(28)25-13-19-18(24-8-2-3-9-24)7-5-15(25)12-26(19)20(27)11-14-4-6-16(22)17(23)10-14/h4,6,10,15,18-19H,2-3,5,7-9,11-13H2,1H3/t15-,18+,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50316617 ((+)-1-[(1S,2S,5R)-6-Benzyl-2-(pyrrolidin-1-yl)-6,8...) Show SMILES Clc1ccc(CC(=O)N2C[C@H]3CC[C@@H]([C@@H]2CN3Cc2ccccc2)N2CCCC2)cc1Cl |r,TLB:24:13:8.9:16.15,THB:17:16:8.9:11.12.13| Show InChI InChI=1S/C26H31Cl2N3O/c27-22-10-8-20(14-23(22)28)15-26(32)31-17-21-9-11-24(29-12-4-5-13-29)25(31)18-30(21)16-19-6-2-1-3-7-19/h1-3,6-8,10,14,21,24-25H,4-5,9,11-13,15-18H2/t21-,24+,25+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins...				J Med Chem 53: 4212-22 (2010) Article DOI: 10.1021/jm100182p BindingDB Entry DOI: 10.7270/Q2PZ59RZ
					More data for this Ligand-Target Pair