Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Enoyl-[acyl-carrier-protein] reductase [NADH] FabI' and Ligand = 'BDBM50056939'   

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
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Escherichia coli)	BDBM50056939 (4-Formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-1...) Show SMILES COc1cc(C(O)=O)c2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C Show InChI InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of London Curated by ChEMBL					Assay Description Inhibition of Escherichia coli FabI using 2-dodecenoyl-CoA as substrate at pH 8				J Nat Prod 76: 1064-70 (2013) Article DOI: 10.1021/np400083k BindingDB Entry DOI: 10.7270/Q2S75K77
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