Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Isochorismate synthase EntC' and Ligand = 'BDBM50317142'   

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))	BDBM50317142 (2-(3-((S)-5-((S)-1-amino-3-(3-hydroxy-4-nitropheny...) Show SMILES COc1cc(OC)cc(c1)C(=O)N[C@@H](CCCNC(=O)c1cccc(OCC(O)=O)c1)C(=O)N[C@@H](Cc1ccc(c(O)c1)[N+]([O-])=O)C(N)=O |r| Show InChI InChI=1S/C32H35N5O12/c1-47-22-14-20(15-23(16-22)48-2)31(43)35-24(7-4-10-34-30(42)19-5-3-6-21(13-19)49-17-28(39)40)32(44)36-25(29(33)41)11-18-8-9-26(37(45)46)27(38)12-18/h3,5-6,8-9,12-16,24-25,38H,4,7,10-11,17H2,1-2H3,(H2,33,41)(H,34,42)(H,35,43)(H,36,44)(H,39,40)/t24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.60E+4	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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