BDBM50170804 (1R,4R,5R)-1,4,5-Trihydroxy-3-thiophen-3-yl-cyclohex-2-enecarboxylic acid::CHEMBL188158
SMILES: O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccsc1)C(O)=O
InChI Key: InChIKey=GBDBAYKVUXPELE-KKZNHRDASA-N
Data: 1 KI
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) | BDBM50170804 ((1R,4R,5R)-1,4,5-Trihydroxy-3-thiophen-3-yl-cycloh...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem | Article PubMed | 590 | 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 |