Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '3-dehydroquinate dehydratase' and Ligand = 'BDBM50137056'   

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)	BDBM50137056 (4-((1R,4R,6R)-4-Carboxy-4,6-dihydroxy-cyclohex-2-e...) Show SMILES O[C@@H]1C[C@@](O)(C=C[C@H]1OCc1ccc(cc1)C(O)=O)C(O)=O |c:5| Show InChI InChI=1S/C15H16O7/c16-11-7-15(21,14(19)20)6-5-12(11)22-8-9-1-3-10(4-2-9)13(17)18/h1-6,11-12,16,21H,7-8H2,(H,17,18)(H,19,20)/t11-,12-,15+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+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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