Reaction Details Report a problem with these data
Target
1-deoxy-D-xylulose-5-phosphate synthase
Ligand
BDBM58242
Substrate
n/a
Meas. Tech.
ChEMBL_535725 (CHEMBL989742)
IC50
20200±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
More Info.:
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:
BDBM58242
Synonyms:
3-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one | 3-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one | CHEMBL522297 | MLS000850070 | SMR000456088 | cid_2810122
Type:
Small organic molecule
Emp. Form.:
C20H14F3N3O2
Mol. Mass.:
385.3393
SMILES:
COc1ccc(cc1)-c1c([nH]n2c1nc(cc2=O)-c1ccccc1)C(F)(F)F