Reaction Details Report a problem with these data
Target
1-deoxy-D-xylulose-5-phosphate synthase
Ligand
BDBM50263927
Substrate
n/a
Meas. Tech.
ChEMBL_535725 (CHEMBL989742)
IC50
73000±n/a nM
Citation
 Mao, J; Eoh, H; He, R; Wang, Y; Wan, B; Franzblau, SG; Crick, DC; Kozikowski, AP Structure-activity relationships of compounds targeting mycobacterium tuberculosis 1-deoxy-D-xylulose 5-phosphate synthase. Bioorg Med Chem Lett 18:5320-3 (2008) [PubMed]  Article 
Target
Name:
1-deoxy-D-xylulose-5-phosphate synthase
Synonyms:
DXS_MYCTU | dxs
Type:
PROTEIN
Mol. Mass.:
67882.02
Organism:
Mycobacterium tuberculosis
Description:
ChEMBL_1441273
Residue:
638
Sequence:
MLQQIRGPADLQHLSQAQLRELAAEIREFLIHKVAATGGHLGPNLGVVELTLALHRVFDSPHDPIIFDTGHQAYVHKMLTGRSQDFATLRKKGGLSGYPSRAESEHDWVESSHASAALSYADGLAKAFELTGHRNRHVVAVVGDGALTGGMCWEALNNIAASRRPVIIVVNDNGRSYAPTIGGVADHLATLRLQPAYEQALETGRDLVRAVPLVGGLWFRFLHSVKAGIKDSLSPQLLFTDLGLKYVGPVDGHDERAVEVALRSARRFGAPVIVHVVTRKGMGYPPAEADQAEQMHSTVPIDPATGQATKVAGPGWTATFSDALIGYAQKRRDIVAITAAMPGPTGLTAFGQRFPDRLFDVGIAEQHAMTSAAGLAMGGLHPVVAIYSTFLNRAFDQIMMDVALHKLPVTMVLDRAGITGSDGASHNGMWDLSMLGIVPGIRVAAPRDATRLREELGEALDVDDGPTALRFPKGDVGEDISALERRGGVDVLAAPADGLNHDVLLVAIGAFAPMALAVAKRLHNQGIGVTVIDPRWVLPVSDGVRELAVQHKLLVTLEDNGVNGGAGSAVSAALRRAEIDVPCRDVGLPQEFYEHASRSEVLADLGLTDQDVARRITGWVAALGTGVCASDAIPEHLD
  
Inhibitor
Name:
BDBM50263927
Synonyms:
CHEMBL491398 | methyl 2-(3-(4-bromophenyl)-7-oxo-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)acetate
Type:
Small organic molecule
Emp. Form.:
C16H11BrF3N3O3
Mol. Mass.:
430.176
SMILES:
COC(=O)Cc1cc(=O)n2[nH]c(c(-c3ccc(Br)cc3)c2n1)C(F)(F)F
Structure:
Search PDB for entries with ligand similarity: