Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with all data for assayid = 21 entry = 50039071   

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))	BDBM50308862 (3-[3-(4-Cyano-phenyl)-ureidomethyl]-N-(1,2,3,4-tet...) Show SMILES O=C(NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)Nc1ccc(cc1)C#N Show InChI InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)	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	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 by LCMS/MS assay				J Med Chem 53: 759-77 (2010) Article DOI: 10.1021/jm9014263 BindingDB Entry DOI: 10.7270/Q2V125RD
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50308874 (3,4-Dimethoxy-N-[3-(2-pyridin-4-yl-ethylcarbamoyl)...) Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)NCCc1ccncc1 Show InChI InChI=1S/C24H25N3O4/c1-30-21-7-6-20(15-22(21)31-2)24(29)27-16-18-4-3-5-19(14-18)23(28)26-13-10-17-8-11-25-12-9-17/h3-9,11-12,14-15H,10,13,16H2,1-2H3,(H,26,28)(H,27,29)	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	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 by LCMS/MS assay				J Med Chem 53: 759-77 (2010) Article DOI: 10.1021/jm9014263 BindingDB Entry DOI: 10.7270/Q2V125RD
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50308871 (CHEMBL599792 | N-[3-(4-Dimethylaminomethyl-phenylc...) Show SMILES COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc(CN(C)C)cc1 Show InChI InChI=1S/C26H29N3O4/c1-29(2)17-18-8-11-22(12-9-18)28-26(31)20-7-5-6-19(14-20)16-27-25(30)21-10-13-23(32-3)24(15-21)33-4/h5-15H,16-17H2,1-4H3,(H,27,30)(H,28,31)	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	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 by LCMS/MS assay				J Med Chem 53: 759-77 (2010) Article DOI: 10.1021/jm9014263 BindingDB Entry DOI: 10.7270/Q2V125RD
					More data for this Ligand-Target Pair