Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '3-dehydroquinate dehydratase' and Ligand = 'BDBM50170805'   

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 (Mycobacterium tuberculosis)	BDBM50170805 ((1R,4R,5R)-1,4,5-Trihydroxy-3-(4-trifluoromethyl-p...) Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccc(cc1)C(F)(F)F)C(O)=O |c:5| Show InChI InChI=1S/C14H13F3O5/c15-14(16,17)8-3-1-7(2-4-8)9-5-13(22,12(20)21)6-10(18)11(9)19/h1-5,10-11,18-19,22H,6H2,(H,20,21)/t10-,11-,13+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	8.2	n/a
Universidad de Santiago de Compostela Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2				J Med Chem 48: 4871-81 (2005) Article DOI: 10.1021/jm0501836 BindingDB Entry DOI: 10.7270/Q2RX9BMC
					More data for this Ligand-Target Pair