Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 7 entry = 50049185   

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
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50235953 (CHEMBL4104632) Show SMILES CC(=O)C1=C(C)NC(C)=C([C@@H]1c1cccc2c1oc(C)cc2=O)C(=O)OC1CCC1 |r,c:3,8| Show InChI InChI=1S/C24H25NO5/c1-12-11-19(27)17-9-6-10-18(23(17)29-12)22-20(15(4)26)13(2)25-14(3)21(22)24(28)30-16-7-5-8-16/h6,9-11,16,22,25H,5,7-8H2,1-4H3/t22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50398064 (CHEMBL2181927) Show SMILES CCOc1ncc(C)c2N=C(C)C([C@@H](c3ccc(cc3OC)C#N)c12)C(N)=O |r,t:9| Show InChI InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,16-17H,5H2,1-4H3,(H2,23,26)/t16?,17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50235970 (CHEMBL4094464) Show SMILES COC(=O)c1c(C)nc(C)c(C(=O)CC2CCC2)c1-c1cccc2c1oc(C)cc2=O |(52.63,-36.51,;51.3,-37.29,;49.96,-36.52,;49.96,-34.98,;48.63,-37.3,;48.64,-38.85,;49.97,-39.62,;47.3,-39.62,;45.96,-38.85,;44.63,-39.62,;45.97,-37.3,;44.63,-36.53,;45.39,-35.2,;43.3,-37.3,;43.3,-38.84,;42.21,-39.93,;43.3,-41.02,;44.38,-39.93,;47.29,-36.53,;47.29,-34.99,;48.62,-34.22,;48.62,-32.69,;47.28,-31.92,;45.94,-32.71,;45.95,-34.24,;44.64,-35.01,;43.31,-34.26,;41.99,-35.05,;43.3,-32.73,;44.62,-31.95,;44.61,-30.41,)| Show InChI InChI=1S/C25H25NO5/c1-13-11-19(27)17-9-6-10-18(24(17)31-13)23-21(20(28)12-16-7-5-8-16)14(2)26-15(3)22(23)25(29)30-4/h6,9-11,16H,5,7-8,12H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50235969 (CHEMBL4066981) Show SMILES CC(C)OC(=O)C1=C(C)NC(C)=C(C1c1cccc2c1oc(C)cc2=O)C(=O)C(F)(F)F |c:6,11| Show InChI InChI=1S/C23H22F3NO5/c1-10(2)31-22(30)18-13(5)27-12(4)17(21(29)23(24,25)26)19(18)15-8-6-7-14-16(28)9-11(3)32-20(14)15/h6-10,19,27H,1-5H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Inhibition of rat brain KYN 3-OHase.				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50235943 (CHEMBL4099077) Show SMILES CC(C)OC(=O)C1=C(C)NC(C)=C(C#N)C1c1cccc2C(=O)c3ccccc3-c12 |c:6,t:11| Show InChI InChI=1S/C25H22N2O3/c1-13(2)30-25(29)21-15(4)27-14(3)20(12-26)23(21)18-10-7-11-19-22(18)16-8-5-6-9-17(16)24(19)28/h5-11,13,23,27H,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50235973 (CHEMBL4096901) Show SMILES CCOc1ncc(C)c2NC(C)=C(C#N)[C@@H](c3ccc(cc3OC)C#N)c12 |r,t:11| Show InChI InChI=1S/C21H20N4O2/c1-5-27-21-19-18(15-7-6-14(9-22)8-17(15)26-4)16(10-23)13(3)25-20(19)12(2)11-24-21/h6-8,11,18,25H,5H2,1-4H3/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50398063 (CHEMBL2181926) Show SMILES CCOC(=O)C1=C(C)N=C(C)C([C@H]1c1cccc2c1oc(C)cc2=O)C(C)=O |r,c:5,t:8| Show InChI InChI=1S/C22H23NO5/c1-6-27-22(26)19-13(4)23-12(3)18(14(5)24)20(19)16-9-7-8-15-17(25)10-11(2)28-21(15)16/h7-10,18,20H,6H2,1-5H3/t18?,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Inhibition of rat liver KYN 3-OHase.				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50235939 (CHEMBL4102462) Show SMILES CC(C)OC(=O)C1=C(C)NC(C)=C(C1c1cccc2c1oc(C)cc2=O)C(C)=O |c:6,11| Show InChI InChI=1S/C23H25NO5/c1-11(2)28-23(27)20-14(5)24-13(4)19(15(6)25)21(20)17-9-7-8-16-18(26)10-12(3)29-22(16)17/h7-11,21,24H,1-6H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50235972 (CHEMBL4068008) Show SMILES CCOc1nccc2NC(C)=C(C#N)[C@@H](c3ccc(cc3OC)C#N)c12 |r,t:10| Show InChI InChI=1S/C20H18N4O2/c1-4-26-20-19-16(7-8-23-20)24-12(2)15(11-22)18(19)14-6-5-13(10-21)9-17(14)25-3/h5-9,18,24H,4H2,1-3H3/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50235971 (CHEMBL4089197) Show SMILES CCOc1nccc2NC(C)=C(C#N)C(c3ccc(cc3OC)C#N)c12 |t:10| Show InChI InChI=1S/C20H18N4O2/c1-4-26-20-19-16(7-8-23-20)24-12(2)15(11-22)18(19)14-6-5-13(10-21)9-17(14)25-3/h5-9,18,24H,4H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Inhibition of rat brain KYN 3-OHase.				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50235941 (CHEMBL4084504) Show SMILES CC(C)OC(=O)C1=C(C)NC(C)=C(C#N)C1c1cccc2c1oc(C)cc2=O |c:6,t:11| Show InChI InChI=1S/C22H22N2O4/c1-11(2)27-22(26)19-14(5)24-13(4)17(10-23)20(19)16-8-6-7-15-18(25)9-12(3)28-21(15)16/h6-9,11,20,24H,1-5H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50235958 (CHEMBL4081044) Show SMILES CCc1cnc2cccc(C3C(C#N)=C(C)NC(C)=C3C(=O)OC(C)C)c2c1 |c:18,t:13| Show InChI InChI=1S/C23H25N3O2/c1-6-16-10-18-17(8-7-9-20(18)25-12-16)22-19(11-24)14(4)26-15(5)21(22)23(27)28-13(2)3/h7-10,12-13,22,26H,6H2,1-5H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Qu£mica M£dica (IQM-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay				J Med Chem 60: 2629-2650 (2017) Article DOI: 10.1021/acs.jmedchem.6b01065 BindingDB Entry DOI: 10.7270/Q2HD7XXB
					More data for this Ligand-Target Pair