Reaction Details Report a problem with these data
Target
1-deoxy-D-xylulose-5-phosphate synthase
Ligand
BDBM40457
Substrate
n/a
Meas. Tech.
ChEMBL_535725 (CHEMBL989742)
IC50
>200000±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:
BDBM40457
Synonyms:
3-(4-chlorophenyl)-5-methyl-6-(phenylmethyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one | 6-benzyl-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one | CHEMBL522818 | UNM000003620201 | cid_2211071
Type:
Small organic molecule
Emp. Form.:
C21H15ClF3N3O
Mol. Mass.:
417.812
SMILES:
Cc1nc2c(c([nH]n2c(=O)c1Cc1ccccc1)C(F)(F)F)-c1ccc(Cl)cc1
Structure:
Search PDB for entries with ligand similarity: