Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50040666   

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))	BDBM50398065 (CHEMBL2181925) Show SMILES Fc1ccc2c(OCc3ccccc3\C2=C/c2ccc3n([C@H]4C[C@H]5COCCN5C4)c(=O)[nH]c3c2)c1 |r| Show InChI InChI=1S/C29H26FN3O3/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)31-29(34)33(27)21-14-22-17-35-10-9-32(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H,31,34)/b25-11+/t21-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]aldosterone from human mineralocorticoid receptor overexpressed in HEK293 cells by microbeta counting assay				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Progesterone receptor (Homo sapiens (Human))	BDBM50398065 (CHEMBL2181925) Show SMILES Fc1ccc2c(OCc3ccccc3\C2=C/c2ccc3n([C@H]4C[C@H]5COCCN5C4)c(=O)[nH]c3c2)c1 |r| Show InChI InChI=1S/C29H26FN3O3/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)31-29(34)33(27)21-14-22-17-35-10-9-32(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H,31,34)/b25-11+/t21-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	478	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]methyltrienolone from human progesterone receptor overexpressed in HEK293 cells by microbeta counting assay				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM50398065 (CHEMBL2181925) Show SMILES Fc1ccc2c(OCc3ccccc3\C2=C/c2ccc3n([C@H]4C[C@H]5COCCN5C4)c(=O)[nH]c3c2)c1 |r| Show InChI InChI=1S/C29H26FN3O3/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)31-29(34)33(27)21-14-22-17-35-10-9-32(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H,31,34)/b25-11+/t21-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	669	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dexamethasone from human glucocorticoid receptor overexpressed in HEK293 cells by microbeta counting assay				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50398065 (CHEMBL2181925) Show SMILES Fc1ccc2c(OCc3ccccc3\C2=C/c2ccc3n([C@H]4C[C@H]5COCCN5C4)c(=O)[nH]c3c2)c1 |r| Show InChI InChI=1S/C29H26FN3O3/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)31-29(34)33(27)21-14-22-17-35-10-9-32(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H,31,34)/b25-11+/t21-,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.17E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-methyltrienolone from human androgen receptor overexpressed in HEK293 cells by microbeta counting assay				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50398059 (CHEMBL2181932) Show SMILES Cc1c(cn(CCO)c1-c1ccccc1C(F)(F)F)C(=O)Nc1ccc(cc1)S(C)(=O)=O |(34.95,-31.12,;34.48,-32.58,;33,-33.06,;33.01,-34.59,;34.47,-35.07,;34.85,-36.57,;33.75,-37.64,;34.13,-39.14,;35.38,-33.82,;36.92,-33.83,;37.69,-32.5,;39.22,-32.5,;40,-33.83,;39.22,-35.17,;37.68,-35.17,;36.92,-36.49,;35.38,-36.49,;37.68,-37.83,;36.13,-37.83,;31.76,-32.15,;31.76,-30.61,;30.43,-32.92,;29.09,-32.16,;27.76,-32.93,;26.42,-32.16,;26.42,-30.61,;27.75,-29.84,;29.08,-30.6,;25.09,-29.84,;25.08,-28.3,;24.31,-31.17,;23.55,-29.84,)| Show InChI InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at mineralocorticoid receptor				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50398058 (CHEMBL2181933 | US8722709, 24) Show SMILES Cc1ccccc1CCc1ccnc(NC(N)=O)c1 Show InChI InChI=1S/C15H17N3O/c1-11-4-2-3-5-13(11)7-6-12-8-9-17-14(10-12)18-15(16)19/h2-5,8-10H,6-7H2,1H3,(H3,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of TAMRA-labeled Dexamethasone from human mineralocorticoid receptor expressed in baculovirus infected insect cell lysate after 60 mins ...				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					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	16	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity against human mineralocorticoid receptor expressed in CHOK1 cells after 10 to 30 mins by luciferase reporter gene assay				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50398058 (CHEMBL2181933 | US8722709, 24) Show SMILES Cc1ccccc1CCc1ccnc(NC(N)=O)c1 Show InChI InChI=1S/C15H17N3O/c1-11-4-2-3-5-13(11)7-6-12-8-9-17-14(10-12)18-15(16)19/h2-5,8-10H,6-7H2,1H3,(H3,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Competitive antagonist activity at human mineralocorticoid receptor expressed in MR-UAS-bla HEK 293T cells assessed as inhibition of aldosterone-indu...				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (RAT)	BDBM50398062 (CHEMBL2181930) Show SMILES CC1(C)OC(=S)Nc2ccc(NS(=O)(=O)c3cccs3)cc12 Show InChI InChI=1S/C14H14N2O3S3/c1-14(2)10-8-9(5-6-11(10)15-13(20)19-14)16-22(17,18)12-4-3-7-21-12/h3-8,16H,1-2H3,(H,15,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-aldosterone from rat mineralocorticoid receptor after 18 hrs by liquid scintillation counter analysis				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (RAT)	BDBM50398060 (CHEMBL2181931) Show SMILES COc1cc(ccc1S(N)(=O)=O)C(=O)Nc1ccc(c(CCN(C)C2CC2)c1)-c1ccccc1OC(F)(F)F Show InChI InChI=1S/C27H28F3N3O5S/c1-33(20-9-10-20)14-13-17-15-19(8-11-21(17)22-5-3-4-6-23(22)38-27(28,29)30)32-26(34)18-7-12-25(39(31,35)36)24(16-18)37-2/h3-8,11-12,15-16,20H,9-10,13-14H2,1-2H3,(H,32,34)(H2,31,35,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]Aldosterone C from rat mineralocorticoid receptor by liquid scintillation counter analysis				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					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
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity against human mineralocorticoid receptor expressed in CHOK1 cells after 10 to 30 mins by luciferase reporter gene assay				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50398061 (CHEMBL2181928) Show SMILES C[C@@H]1CN([C@@H](CO1)c1ccccc1)c1ccc2OCC(=O)Nc2n1 |r| Show InChI InChI=1S/C18H19N3O3/c1-12-9-21(14(10-23-12)13-5-3-2-4-6-13)16-8-7-15-18(19-16)20-17(22)11-24-15/h2-8,12,14H,9-11H2,1H3,(H,19,20,22)/t12-,14+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at mineralocorticoid receptor in human Huh7 cells by luciferase reporter gene assay				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50398062 (CHEMBL2181930) Show SMILES CC1(C)OC(=S)Nc2ccc(NS(=O)(=O)c3cccs3)cc12 Show InChI InChI=1S/C14H14N2O3S3/c1-14(2)10-8-9(5-6-11(10)15-13(20)19-14)16-22(17,18)12-4-3-7-21-12/h3-8,16H,1-2H3,(H,15,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at mineralocorticoid receptor expressed in african green monkey COS7 cells after 18 hrs by luciferase reporter gene assay				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (RAT)	BDBM50004519 (CHEMBL2181929) Show SMILES CC1(C)Oc2cc(NS(C)(=O)=O)ccc2N(C1=O)c1ccc(F)cc1 Show InChI InChI=1S/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	<500	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to rat mineralocorticoid receptor				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50359640 (CHEMBL1928872) Show SMILES O=C1COc2ccc(cc2N1)C1=Nn2cnnc2SC1c1ccccc1 |t:13| Show InChI InChI=1S/C18H13N5O2S/c24-15-9-25-14-7-6-12(8-13(14)20-15)16-17(11-4-2-1-3-5-11)26-18-21-19-10-23(18)22-16/h1-8,10,17H,9H2,(H,20,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at mineralocorticoid receptor				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen 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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.44E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity against androgen receptor expressed in CHOK1 cells after 10 to 30 mins by luciferase reporter gene assay				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Glucocorticoid 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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.47E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity against glucocorticoid receptor expressed in CHOK1 cells after 10 to 30 mins by luciferase reporter gene assay				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Progesterone 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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity against progesterone receptor expressed in CHOK1 cells after 10 to 30 mins by luciferase reporter gene assay				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair
Progesterone receptor (Homo sapiens (Human))	BDBM50359640 (CHEMBL1928872) Show SMILES O=C1COc2ccc(cc2N1)C1=Nn2cnnc2SC1c1ccccc1 |t:13| Show InChI InChI=1S/C18H13N5O2S/c24-15-9-25-14-7-6-12(8-13(14)20-15)16-17(11-4-2-1-3-5-11)26-18-21-19-10-23(18)22-16/h1-8,10,17H,9H2,(H,20,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at progesterone receptor				J Med Chem 55: 7957-66 (2012) Article DOI: 10.1021/jm300806c BindingDB Entry DOI: 10.7270/Q2QC04N3
					More data for this Ligand-Target Pair