Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Isochorismate synthase EntC' and Ligand = 'BDBM50317144'   

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
Isochorismate synthase EntC (Escherichia coli (strain K12))	BDBM50317144 (CHEMBL1094071 | {3-[(S)-4-(4-Carbamoyl-1,1-dioxo-h...) Show SMILES NC(=O)C1(CCS(=O)(=O)CC1)NC(=O)[C@H](CCCNC(=O)c1cccc(OCC(O)=O)c1)NC(=O)c1ccc(Oc2ccccc2)cc1 |r| Show InChI InChI=1S/C33H36N4O10S/c34-32(43)33(15-18-48(44,45)19-16-33)37-31(42)27(10-5-17-35-29(40)23-6-4-9-26(20-23)46-21-28(38)39)36-30(41)22-11-13-25(14-12-22)47-24-7-2-1-3-8-24/h1-4,6-9,11-14,20,27H,5,10,15-19,21H2,(H2,34,43)(H,35,40)(H,36,41)(H,37,42)(H,38,39)/t27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry				J Med Chem 53: 3718-29 (2010) Article DOI: 10.1021/jm100158v BindingDB Entry DOI: 10.7270/Q25T3KN4
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