Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50038762   

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))	BDBM50255956 (1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-2-[3-(tri...) Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C28H34F3N3/c1-27(16-7-3-2-4-8-17-27)33-18-14-23(15-19-33)34-25-13-6-5-12-24(25)32-26(34)21-10-9-11-22(20-21)28(29,30)31/h5-6,9-13,20,23H,2-4,7-8,14-19H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.58E+3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding				J Med Chem 52: 610-25 (2009) Article DOI: 10.1021/jm7012979 BindingDB Entry DOI: 10.7270/Q29K4C5K
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50255134 (2-(3-{1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-1H-...) Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1cccc(OCCO)c1 Show InChI InChI=1S/C29H39N3O2/c1-29(16-7-3-2-4-8-17-29)31-18-14-24(15-19-31)32-27-13-6-5-12-26(27)30-28(32)23-10-9-11-25(22-23)34-21-20-33/h5-6,9-13,22,24,33H,2-4,7-8,14-21H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	48	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding				J Med Chem 52: 610-25 (2009) Article DOI: 10.1021/jm7012979 BindingDB Entry DOI: 10.7270/Q29K4C5K
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50255850 (1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3R)-3...) Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)[C@@H]1CCCNC1 |r| Show InChI InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	80	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding				J Med Chem 52: 610-25 (2009) Article DOI: 10.1021/jm7012979 BindingDB Entry DOI: 10.7270/Q29K4C5K
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50255136 (2-(3,5-dimethylpiperazin-1-yl)-1-[1-(1-methylcyclo...) Show SMILES CC1CN(CC(C)N1)c1nc2ccccc2n1C1CCN(CC1)C1(C)CCCCCCC1 Show InChI InChI=1S/C27H43N5/c1-21-19-30(20-22(2)28-21)26-29-24-11-7-8-12-25(24)32(26)23-13-17-31(18-14-23)27(3)15-9-5-4-6-10-16-27/h7-8,11-12,21-23,28H,4-6,9-10,13-20H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	18	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding				J Med Chem 52: 610-25 (2009) Article DOI: 10.1021/jm7012979 BindingDB Entry DOI: 10.7270/Q29K4C5K
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50255899 (1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3S)-3...) Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)[C@H]1CCCNC1 |r| Show InChI InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.40	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding				J Med Chem 52: 610-25 (2009) Article DOI: 10.1021/jm7012979 BindingDB Entry DOI: 10.7270/Q29K4C5K
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50255900 (1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3S)-1...) Show SMILES CN1CCC[C@@H](C1)c1nc2ccccc2n1C1CCN(CC1)C1(C)CCCCCCC1 |r| Show InChI InChI=1S/C27H42N4/c1-27(16-8-4-3-5-9-17-27)30-19-14-23(15-20-30)31-25-13-7-6-12-24(25)28-26(31)22-11-10-18-29(2)21-22/h6-7,12-13,22-23H,3-5,8-11,14-21H2,1-2H3/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding				J Med Chem 52: 610-25 (2009) Article DOI: 10.1021/jm7012979 BindingDB Entry DOI: 10.7270/Q29K4C5K
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50255135 (1-(3-{1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-1H-...) Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)-c1cccc(CN)c1 Show InChI InChI=1S/C28H38N4/c1-28(16-7-3-2-4-8-17-28)31-18-14-24(15-19-31)32-26-13-6-5-12-25(26)30-27(32)23-11-9-10-22(20-23)21-29/h5-6,9-13,20,24H,2-4,7-8,14-19,21,29H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	154	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding				J Med Chem 52: 610-25 (2009) Article DOI: 10.1021/jm7012979 BindingDB Entry DOI: 10.7270/Q29K4C5K
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50255898 (1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3R)-1...) Show SMILES CN1CCC[C@H](C1)c1nc2ccccc2n1C1CCN(CC1)C1(C)CCCCCCC1 |r| Show InChI InChI=1S/C27H42N4/c1-27(16-8-4-3-5-9-17-27)30-19-14-23(15-20-30)31-25-13-7-6-12-24(25)28-26(31)22-11-10-18-29(2)21-22/h6-7,12-13,22-23H,3-5,8-11,14-21H2,1-2H3/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human kappa opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding				J Med Chem 52: 610-25 (2009) Article DOI: 10.1021/jm7012979 BindingDB Entry DOI: 10.7270/Q29K4C5K
					More data for this Ligand-Target Pair