Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '3-dehydroquinate dehydratase' and Ligand = 'BDBM50137054'   

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
3-dehydroquinate dehydratase (Streptomyces coelicolor)	BDBM50137054 ((1R,4R,5R)-1,5-Dihydroxy-4-(4-nitro-benzyloxy)-cyc...) Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1OCc1ccc(cc1)[N+]([O-])=O)C(O)=O |c:5| Show InChI InChI=1S/C14H15NO7/c16-11-7-14(19,13(17)18)6-5-12(11)22-8-9-1-3-10(4-2-9)15(20)21/h1-6,11-12,16,19H,7-8H2,(H,17,18)/t11-,12-,14+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description In vitro inhibitory activity against Streptomyces coelicolor type II dehydroquinase.				J Med Chem 46: 5735-44 (2003) Article DOI: 10.1021/jm030987q BindingDB Entry DOI: 10.7270/Q2ZS2VW0
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