Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50045434   

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))	BDBM50444549 (CHEMBL3099695) Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N |r| Show InChI InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50062549 (CHEMBL3397607) Show SMILES O=C1NCc2cc(ccc2N1)-c1cncc2ccccc12 Show InChI InChI=1S/C17H13N3O/c21-17-19-9-13-7-11(5-6-16(13)20-17)15-10-18-8-12-3-1-2-4-14(12)15/h1-8,10H,9H2,(H2,19,20,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (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 KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50062547 (CHEMBL3397605) Show SMILES O=C1Nc2ccc(cc2CO1)-c1cncc2ccccc12 Show InChI InChI=1S/C17H12N2O2/c20-17-19-16-6-5-11(7-13(16)10-21-17)15-9-18-8-12-3-1-2-4-14(12)15/h1-9H,10H2,(H,19,20)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50062541 (CHEMBL3397600) Show SMILES O=C1COc2cc(ccc2N1)-c1cncc2ccccc12 Show InChI InChI=1S/C17H12N2O2/c20-17-10-21-16-7-11(5-6-15(16)19-17)14-9-18-8-12-3-1-2-4-13(12)14/h1-9H,10H2,(H,19,20)	PDB 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
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50062545 (CHEMBL3397603) Show SMILES O=C1CNc2cc(ccc2N1)-c1cncc2ccccc12 Show InChI InChI=1S/C17H13N3O/c21-17-10-19-16-7-11(5-6-15(16)20-17)14-9-18-8-12-3-1-2-4-13(12)14/h1-9,19H,10H2,(H,20,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50062548 (CHEMBL3397606) Show SMILES O=C1NCc2cc(ccc2N1)-c1cccnc1 Show InChI InChI=1S/C13H11N3O/c17-13-15-8-11-6-9(3-4-12(11)16-13)10-2-1-5-14-7-10/h1-7H,8H2,(H2,15,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50273817 (7-Pyridin-3-yl-2H-1,4-benzothiazin-3(4H)-one | CHE...) Show SMILES O=C1CSc2cc(ccc2N1)-c1cccnc1 Show InChI InChI=1S/C13H10N2OS/c16-13-8-17-12-6-9(3-4-11(12)15-13)10-2-1-5-14-7-10/h1-7H,8H2,(H,15,16)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	525	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50062540 (CHEMBL3397599) Show SMILES CN1C(=O)COc2cc(ccc12)-c1cccnc1 Show InChI InChI=1S/C14H12N2O2/c1-16-12-5-4-10(11-3-2-6-15-8-11)7-13(12)18-9-14(16)17/h2-8H,9H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	776	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50062544 (CHEMBL3397602) Show SMILES CN1CC(=O)Nc2ccc(cc12)-c1cccnc1 Show InChI InChI=1S/C14H13N3O/c1-17-9-14(18)16-12-5-4-10(7-13(12)17)11-3-2-6-15-8-11/h2-8H,9H2,1H3,(H,16,18)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	796	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50062537 (CHEMBL3397597) Show SMILES O=C1COc2cc(ccc2N1)-c1cccnc1 Show InChI InChI=1S/C13H10N2O2/c16-13-8-17-12-6-9(3-4-11(12)15-13)10-2-1-5-14-7-10/h1-7H,8H2,(H,15,16)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50062546 (CHEMBL3397604) Show SMILES O=C1Nc2ccc(cc2CO1)-c1cccnc1 Show InChI InChI=1S/C13H10N2O2/c16-13-15-12-4-3-9(6-11(12)8-17-13)10-2-1-5-14-7-10/h1-7H,8H2,(H,15,16)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.69E+3	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50062542 (CHEMBL3397601) Show SMILES O=C1CNc2cc(ccc2N1)-c1cccnc1 Show InChI InChI=1S/C13H11N3O/c17-13-8-15-12-6-9(3-4-11(12)16-13)10-2-1-5-14-7-10/h1-7,15H,8H2,(H,16,17)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50000306 (6-Pyridin-3-yl-3,4-dihydro-1H-quinolin-2-one | 6-P...) Show SMILES O=C1CCc2cc(ccc2N1)-c1cccnc1 Show InChI InChI=1S/C14H12N2O/c17-14-6-4-11-8-10(3-5-13(11)16-14)12-2-1-7-15-9-12/h1-3,5,7-9H,4,6H2,(H,16,17)	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	6.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM50062550 (CHEMBL3397609) Show SMILES CN1c2ccc(cc2OCS1(=O)=O)-c1cccnc1 Show InChI InChI=1S/C13H12N2O3S/c1-15-12-5-4-10(11-3-2-6-14-8-11)7-13(12)18-9-19(15,16)17/h2-8H,9H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as substrate incubated for 1 hr prior to substrate addition measured aft...				Eur J Med Chem 90: 788-96 (2015) Article DOI: 10.1016/j.ejmech.2014.12.022 BindingDB Entry DOI: 10.7270/Q2PZ5BGS
					More data for this Ligand-Target Pair