BDBM50170807 (1R,4R,5R)-3-(3,5-Difluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid::CHEMBL187999

SMILES: O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cc(F)cc(F)c1)C(O)=O

InChI Key: InChIKey=HUDLVPWXKFMNTQ-WZRBSPASSA-N

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50170807   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
3-dehydroquinate dehydratase (Mycobacterium tuberculosis)	BDBM50170807 ((1R,4R,5R)-3-(3,5-Difluoro-phenyl)-1,4,5-trihydrox...) Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cc(F)cc(F)c1)C(O)=O |c:5| Show InChI InChI=1S/C13H12F2O5/c14-7-1-6(2-8(15)3-7)9-4-13(20,12(18)19)5-10(16)11(9)17/h1-4,10-11,16-17,20H,5H2,(H,18,19)/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	2.44E+3	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