Reaction Details Report a problem with these data
Target
1,4-dihydroxy-2-naphthoyl-CoA synthase
Ligand
BDBM50382353
Substrate
n/a
Meas. Tech.
ChEMBL_817596 (CHEMBL2027819)
IC50
33500±n/a nM
Citation
 Li, X; Liu, N; Zhang, H; Knudson, SE; Li, HJ; Lai, CT; Simmerling, C; Slayden, RA; Tonge, PJ CoA Adducts of 4-Oxo-4-Phenylbut-2-enoates: Inhibitors of MenB from the M. tuberculosis Menaquinone Biosynthesis Pathway. ACS Med Chem Lett 2:818-823 (2011) [PubMed]  Article 
Target
Name:
1,4-dihydroxy-2-naphthoyl-CoA synthase
Synonyms:
DHNA-CoA synthase | MENB_MYCTU | menB
Type:
PROTEIN
Mol. Mass.:
34688.06
Organism:
Mycobacterium tuberculosis
Description:
ChEMBL_817596
Residue:
314
Sequence:
MVAPAGEQGRSSTALSDNPFDAKAWRLVDGFDDLTDITYHRHVDDATVRVAFNRPEVRNAFRPHTVDELYRVLDHARMSPDVGVVLLTGNGPSPKDGGWAFCSGGDQRIRGRSGYQYASGDTADTVDVARAGRLHILEVQRLIRFMPKVVICLVNGWAAGGGHSLHVVCDLTLASREYARFKQTDADVGSFDGGYGSAYLARQVGQKFAREIFFLGRTYTAEQMHQMGAVNAVAEHAELETVGLQWAAEINAKSPQAQRMLKFAFNLLDDGLVGQQLFAGEATRLAYMTDEAVEGRDAFLQKRPPDWSPFPRYF
  
Inhibitor
Name:
BDBM50382353
Synonyms:
CHEMBL2024336
Type:
Small organic molecule
Emp. Form.:
C32H46N7O20P3S
Mol. Mass.:
973.729
SMILES:
COc1ccc(cc1)C(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)=O |r|
Structure:
Search PDB for entries with ligand similarity: