Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 6 entry = 50032241   

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 3A4 (Homo sapiens (Human))	BDBM50326140 (6-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)ethy...) Show SMILES Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc-3c2OCc2cncn-32)CC1 Show InChI InChI=1S/C26H27N5O/c1-19-8-9-22-23(28-19)5-3-6-24(22)30-14-12-29(13-15-30)11-10-20-4-2-7-25-26(20)32-17-21-16-27-18-31(21)25/h2-9,16,18H,10-15,17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326137 (6-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)ethy...) Show SMILES Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc-3c2OCc2c(ncn-32)C#N)CC1 Show InChI InChI=1S/C27H26N6O/c1-19-8-9-21-22(30-19)5-3-6-24(21)32-14-12-31(13-15-32)11-10-20-4-2-7-25-27(20)34-17-26-23(16-28)29-18-33(25)26/h2-9,18H,10-15,17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326142 (3-methyl-6-(2-(4-(2-methylquinolin-5-yl)piperazin-...) Show SMILES Cc1nnn-2c1COc1c(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cccc-21 Show InChI InChI=1S/C26H28N6O/c1-18-9-10-21-22(27-18)6-4-7-23(21)31-15-13-30(14-16-31)12-11-20-5-3-8-24-26(20)33-17-25-19(2)28-29-32(24)25/h3-10H,11-17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326143 (1-(6-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)e...) Show SMILES CC(=O)c1ncn-2c1COc1c(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cccc-21 Show InChI InChI=1S/C28H29N5O2/c1-19-9-10-22-23(30-19)6-4-7-24(22)32-15-13-31(14-16-32)12-11-21-5-3-8-25-28(21)35-17-26-27(20(2)34)29-18-33(25)26/h3-10,18H,11-17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326148 ((6-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)eth...) Show SMILES Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc-3c2OCc2c(ncn-32)C(=O)N2CCCC2)CC1 Show InChI InChI=1S/C31H34N6O2/c1-22-10-11-24-25(33-22)7-5-8-26(24)35-18-16-34(17-19-35)15-12-23-6-4-9-27-30(23)39-20-28-29(32-21-37(27)28)31(38)36-13-2-3-14-36/h4-11,21H,2-3,12-20H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326146 (CHEMBL1242081 | N-cyclopropyl-6-(2-(4-(2-methylqui...) Show SMILES Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc-3c2OCc2c(ncn-32)C(=O)NC2CC2)CC1 Show InChI InChI=1S/C30H32N6O2/c1-20-8-11-23-24(32-20)5-3-6-25(23)35-16-14-34(15-17-35)13-12-21-4-2-7-26-29(21)38-18-27-28(31-19-36(26)27)30(37)33-22-9-10-22/h2-8,11,19,22H,9-10,12-18H2,1H3,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326145 (CHEMBL1241998 | N-isopropyl-6-(2-(4-(2-methylquino...) Show SMILES CC(C)NC(=O)c1ncn-2c1COc1c(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cccc-21 Show InChI InChI=1S/C30H34N6O2/c1-20(2)32-30(37)28-27-18-38-29-22(6-4-9-26(29)36(27)19-31-28)12-13-34-14-16-35(17-15-34)25-8-5-7-24-23(25)11-10-21(3)33-24/h4-11,19-20H,12-18H2,1-3H3,(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326131 (6-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)ethy...) Show SMILES Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc-3c2OCc2c(ncn-32)C(N)=O)CC1 Show InChI InChI=1S/C27H28N6O2/c1-18-8-9-20-21(30-18)5-3-6-22(20)32-14-12-31(13-15-32)11-10-19-4-2-7-23-26(19)35-16-24-25(27(28)34)29-17-33(23)24/h2-9,17H,10-16H2,1H3,(H2,28,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326132 (CHEMBL1241912 | N-methyl-6-(2-(4-(2-methylquinolin...) Show SMILES CNC(=O)c1ncn-2c1COc1c(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cccc-21 Show InChI InChI=1S/C28H30N6O2/c1-19-9-10-21-22(31-19)6-4-7-23(21)33-15-13-32(14-16-33)12-11-20-5-3-8-24-27(20)36-17-25-26(28(35)29-2)30-18-34(24)25/h3-10,18H,11-17H2,1-2H3,(H,29,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326144 (CHEMBL1241824 | N,N-dimethyl-6-(2-(4-(2-methylquin...) Show SMILES CN(C)C(=O)c1ncn-2c1COc1c(CCN3CCN(CC3)c3cccc4nc(C)ccc34)cccc-21 Show InChI InChI=1S/C29H32N6O2/c1-20-10-11-22-23(31-20)7-5-8-24(22)34-16-14-33(15-17-34)13-12-21-6-4-9-25-28(21)37-18-26-27(29(36)32(2)3)30-19-35(25)26/h4-11,19H,12-18H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326147 (CHEMBL1242345 | N-(cyclopropylmethyl)-6-(2-(4-(2-m...) Show SMILES Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc-3c2OCc2c(ncn-32)C(=O)NCC2CC2)CC1 Show InChI InChI=1S/C31H34N6O2/c1-21-8-11-24-25(34-21)5-3-6-26(24)36-16-14-35(15-17-36)13-12-23-4-2-7-27-30(23)39-19-28-29(33-20-37(27)28)31(38)32-18-22-9-10-22/h2-8,11,20,22H,9-10,12-19H2,1H3,(H,32,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326141 (1-methyl-6-(2-(4-(2-methylquinolin-5-yl)piperazin-...) Show SMILES Cc1nnc2COc3c(CCN4CCN(CC4)c4cccc5nc(C)ccc45)cccc3-n12 Show InChI InChI=1S/C26H28N6O/c1-18-9-10-21-22(27-18)6-4-7-23(21)31-15-13-30(14-16-31)12-11-20-5-3-8-24-26(20)33-17-25-29-28-19(2)32(24)25/h3-10H,11-17H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326149 ((6-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)eth...) Show SMILES Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc-3c2OCc2c(ncn-32)C(=O)N2CCCCC2)CC1 Show InChI InChI=1S/C32H36N6O2/c1-23-11-12-25-26(34-23)8-6-9-27(25)36-19-17-35(18-20-36)16-13-24-7-5-10-28-31(24)40-21-29-30(33-22-38(28)29)32(39)37-14-3-2-4-15-37/h5-12,22H,2-4,13-21H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50326150 ((6-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)eth...) Show SMILES Cc1ccc2c(cccc2n1)N1CCN(CCc2cccc-3c2OCc2c(ncn-32)C(=O)N2CCOCC2)CC1 Show InChI InChI=1S/C31H34N6O3/c1-22-8-9-24-25(33-22)5-3-6-26(24)35-14-12-34(13-15-35)11-10-23-4-2-7-27-30(23)40-20-28-29(32-21-37(27)28)31(38)36-16-18-39-19-17-36/h2-9,21H,10-20H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using diethoxyflourescein/7-benzyloxyquinoline as substrate				J Med Chem 53: 5827-43 (2010) Article DOI: 10.1021/jm100482n BindingDB Entry DOI: 10.7270/Q2D50N6M
					More data for this Ligand-Target Pair