Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50040377   

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))	BDBM50393265 (CHEMBL2152016) Show SMILES Cc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccncc2)cc1 Show InChI InChI=1S/C22H17N3O/c1-15-6-8-17(9-7-15)24-22(26)19-14-21(16-10-12-23-13-11-16)25-20-5-3-2-4-18(19)20/h2-14H,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393263 (CHEMBL2152014) Show SMILES COc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccncc2)cc1 Show InChI InChI=1S/C22H17N3O2/c1-27-17-8-6-16(7-9-17)24-22(26)19-14-21(15-10-12-23-13-11-15)25-20-5-3-2-4-18(19)20/h2-14H,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50273444 (CHEMBL463976 | N-Phenyl-2-(pyridin-4-yl)quinoline-...) Show SMILES O=C(Nc1ccccc1)c1cc(nc2ccccc12)-c1ccncc1 Show InChI InChI=1S/C21H15N3O/c25-21(23-16-6-2-1-3-7-16)18-14-20(15-10-12-22-13-11-15)24-19-9-5-4-8-17(18)19/h1-14H,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393264 (CHEMBL2152015) Show SMILES CN(C)c1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccncc2)cc1 Show InChI InChI=1S/C23H20N4O/c1-27(2)18-9-7-17(8-10-18)25-23(28)20-15-22(16-11-13-24-14-12-16)26-21-6-4-3-5-19(20)21/h3-15H,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393273 (CHEMBL2152024) Show SMILES COc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccncn2)cc1 Show InChI InChI=1S/C21H16N4O2/c1-27-15-8-6-14(7-9-15)24-21(26)17-12-20(19-10-11-22-13-23-19)25-18-5-3-2-4-16(17)18/h2-13H,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393275 (CHEMBL2152026) Show SMILES O=C(Nc1ccccc1)c1cc(nc2ccccc12)-c1ccncn1 Show InChI InChI=1S/C20H14N4O/c25-20(23-14-6-2-1-3-7-14)16-12-19(18-10-11-21-13-22-18)24-17-9-5-4-8-15(16)17/h1-13H,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393272 (CHEMBL2152023) Show SMILES Cc1ccc(NC(=O)c2cc(nc3ccccc23)-c2cnccn2)cc1 Show InChI InChI=1S/C21H16N4O/c1-14-6-8-15(9-7-14)24-21(26)17-12-19(20-13-22-10-11-23-20)25-18-5-3-2-4-16(17)18/h2-13H,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393276 (CHEMBL2151049) Show SMILES Cc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccncn2)cc1 Show InChI InChI=1S/C21H16N4O/c1-14-6-8-15(9-7-14)24-21(26)17-12-20(19-10-11-22-13-23-19)25-18-5-3-2-4-16(17)18/h2-13H,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393259 (CHEMBL2152010) Show SMILES COc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C23H18N2O2/c1-27-18-13-11-17(12-14-18)24-23(26)20-15-22(16-7-3-2-4-8-16)25-21-10-6-5-9-19(20)21/h2-15H,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393268 (CHEMBL2152019) Show SMILES Cc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccccn2)cc1 Show InChI InChI=1S/C22H17N3O/c1-15-9-11-16(12-10-15)24-22(26)18-14-21(20-8-4-5-13-23-20)25-19-7-3-2-6-17(18)19/h2-14H,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393262 (CHEMBL2152013) Show SMILES Cc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C23H18N2O/c1-16-11-13-18(14-12-16)24-23(26)20-15-22(17-7-3-2-4-8-17)25-21-10-6-5-9-19(20)21/h2-15H,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.97E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393261 (CHEMBL2152012) Show SMILES O=C(Nc1ccccc1)c1cc(nc2ccccc12)-c1ccccc1 Show InChI InChI=1S/C22H16N2O/c25-22(23-17-11-5-2-6-12-17)19-15-21(16-9-3-1-4-10-16)24-20-14-8-7-13-18(19)20/h1-15H,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393271 (CHEMBL2152022) Show SMILES O=C(Nc1ccccc1)c1cc(nc2ccccc12)-c1cnccn1 Show InChI InChI=1S/C20H14N4O/c25-20(23-14-6-2-1-3-7-14)16-12-18(19-13-21-10-11-22-19)24-17-9-5-4-8-15(16)17/h1-13H,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393274 (CHEMBL2152025) Show SMILES CN(C)c1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccncn2)cc1 Show InChI InChI=1S/C22H19N5O/c1-27(2)16-9-7-15(8-10-16)25-22(28)18-13-21(20-11-12-23-14-24-20)26-19-6-4-3-5-17(18)19/h3-14H,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393266 (CHEMBL2152017) Show SMILES COc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccccn2)cc1 Show InChI InChI=1S/C22H17N3O2/c1-27-16-11-9-15(10-12-16)24-22(26)18-14-21(20-8-4-5-13-23-20)25-19-7-3-2-6-17(18)19/h2-14H,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.19E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393260 (CHEMBL2152011) Show SMILES CN(C)c1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C24H21N3O/c1-27(2)19-14-12-18(13-15-19)25-24(28)21-16-23(17-8-4-3-5-9-17)26-22-11-7-6-10-20(21)22/h3-16H,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.44E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50273446 (CHEMBL513115 | N-Phenyl-2-(pyridin-2-yl)quinoline-...) Show SMILES O=C(Nc1ccccc1)c1cc(nc2ccccc12)-c1ccccn1 Show InChI InChI=1S/C21H15N3O/c25-21(23-15-8-2-1-3-9-15)17-14-20(19-12-6-7-13-22-19)24-18-11-5-4-10-16(17)18/h1-14H,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393270 (CHEMBL2152021) Show SMILES CN(C)c1ccc(NC(=O)c2cc(nc3ccccc23)-c2cnccn2)cc1 Show InChI InChI=1S/C22H19N5O/c1-27(2)16-9-7-15(8-10-16)25-22(28)18-13-20(21-14-23-11-12-24-21)26-19-6-4-3-5-17(18)19/h3-14H,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.59E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393269 (CHEMBL2152020) Show SMILES COc1ccc(NC(=O)c2cc(nc3ccccc23)-c2cnccn2)cc1 Show InChI InChI=1S/C21H16N4O2/c1-27-15-8-6-14(7-9-15)24-21(26)17-12-19(20-13-22-10-11-23-20)25-18-5-3-2-4-16(17)18/h2-13H,1H3,(H,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.01E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50393267 (CHEMBL2152018) Show SMILES CN(C)c1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccccn2)cc1 Show InChI InChI=1S/C23H20N4O/c1-27(2)17-12-10-16(11-13-17)25-23(28)19-15-22(21-9-5-6-14-24-21)26-20-8-4-3-7-18(19)20/h3-15H,1-2H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.29E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...				J Med Chem 55: 280-90 (2012) Article DOI: 10.1021/jm201207h BindingDB Entry DOI: 10.7270/Q2251K9D
					More data for this Ligand-Target Pair