Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50032753   

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
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50028166 (CHEMBL934 | METYRAPONE | US9138393, Metyrapone | U...) Show SMILES CC(C)(C(=O)c1cccnc1)c1cccnc1 Show InChI InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	14.6	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aromatase (Homo sapiens (Human))	BDBM8611 (4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...) Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12 Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human placental CYP19 using androstenedione as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50334187 (3,4-Difluoro-N-(pyridin-3-yl)benzamide | CHEMBL164...) Show SMILES Fc1ccc(cc1F)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H8F2N2O/c13-10-4-3-8(6-11(10)14)12(17)16-9-2-1-5-15-7-9/h1-7H,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	53.5	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50334191 (4-Chloro-N-(pyridin-3-yl)benzamide | CHEMBL1645408) Show SMILES Clc1ccc(cc1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H9ClN2O/c13-10-5-3-9(4-6-10)12(16)15-11-2-1-7-14-8-11/h1-8H,(H,15,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50028166 (CHEMBL934 | METYRAPONE | US9138393, Metyrapone | U...) Show SMILES CC(C)(C(=O)c1cccnc1)c1cccnc1 Show InChI InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50334189 (4-Cyano-N-(pyridin-3-yl)benzamide | CHEMBL1645412) Show SMILES O=C(Nc1cccnc1)c1ccc(cc1)C#N Show InChI InChI=1S/C13H9N3O/c14-8-10-3-5-11(6-4-10)13(17)16-12-2-1-7-15-9-12/h1-7,9H,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50334192 (4-Fluoro-N-(pyridin-3-yl)benzamide | CHEMBL1645407) Show SMILES Fc1ccc(cc1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H9FN2O/c13-10-5-3-9(4-6-10)12(16)15-11-2-1-7-14-8-11/h1-8H,(H,15,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50334190 (4-Bromo-N-(pyridin-3-yl)benzamide | CHEMBL1645409) Show SMILES Brc1ccc(cc1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H9BrN2O/c13-10-5-3-9(4-6-10)12(16)15-11-2-1-7-14-8-11/h1-8H,(H,15,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	104	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50334188 (4-Nitro-N-(pyridin-3-yl)benzamide | CHEMBL1645413) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H9N3O3/c16-12(14-10-2-1-7-13-8-10)9-3-5-11(6-4-9)15(17)18/h1-8H,(H,14,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	145	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM50334186 (2,4,5-trifluoro-N-(pyridin-3-yl)benzamide | CHEMBL...) Show SMILES Fc1cc(F)c(cc1F)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H7F3N2O/c13-9-5-11(15)10(14)4-8(9)12(18)17-7-2-1-3-16-6-7/h1-6H,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	166	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Steroid 17-alpha-hydroxylase/17,20 lyase (Homo sapiens (Human))	BDBM31768 (CHEMBL295698 | Ketoconazole | Nizoral | Panfungol) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.78E+3	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human CYP17 expressed in Escherichia coli using progesterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50334187 (3,4-Difluoro-N-(pyridin-3-yl)benzamide | CHEMBL164...) Show SMILES Fc1ccc(cc1F)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H8F2N2O/c13-10-4-3-8(6-11(10)14)12(17)16-9-2-1-5-15-7-9/h1-7H,(H,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50334189 (4-Cyano-N-(pyridin-3-yl)benzamide | CHEMBL1645412) Show SMILES O=C(Nc1cccnc1)c1ccc(cc1)C#N Show InChI InChI=1S/C13H9N3O/c14-8-10-3-5-11(6-4-10)13(17)16-12-2-1-7-15-9-12/h1-7,9H,(H,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50334191 (4-Chloro-N-(pyridin-3-yl)benzamide | CHEMBL1645408) Show SMILES Clc1ccc(cc1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H9ClN2O/c13-10-5-3-9(4-6-10)12(16)15-11-2-1-7-14-8-11/h1-8H,(H,15,16)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.02E+4	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50334192 (4-Fluoro-N-(pyridin-3-yl)benzamide | CHEMBL1645407) Show SMILES Fc1ccc(cc1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H9FN2O/c13-10-5-3-9(4-6-10)12(16)15-11-2-1-7-14-8-11/h1-8H,(H,15,16)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50334186 (2,4,5-trifluoro-N-(pyridin-3-yl)benzamide | CHEMBL...) Show SMILES Fc1cc(F)c(cc1F)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H7F3N2O/c13-9-5-11(15)10(14)4-8(9)12(18)17-7-2-1-3-16-6-7/h1-6H,(H,17,18)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.61E+4	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50334190 (4-Bromo-N-(pyridin-3-yl)benzamide | CHEMBL1645409) Show SMILES Brc1ccc(cc1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H9BrN2O/c13-10-5-3-9(4-6-10)12(16)15-11-2-1-7-14-8-11/h1-8H,(H,15,16)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.67E+4	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50334188 (4-Nitro-N-(pyridin-3-yl)benzamide | CHEMBL1645413) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1cccnc1 Show InChI InChI=1S/C12H9N3O3/c16-12(14-10-2-1-7-13-8-10)9-3-5-11(6-4-9)15(17)18/h1-8H,(H,14,16)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University& Helmholtz Institute for Pharmaceutical Research Saarland Curated by ChEMBL					Assay Description Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate				Bioorg Med Chem Lett 21: 186-90 (2010) Article DOI: 10.1016/j.bmcl.2010.11.040 BindingDB Entry DOI: 10.7270/Q2TX3FND
					More data for this Ligand-Target Pair