Reaction Details Report a problem with these data
Target
Hydrolase, alpha/beta hydrolase fold family
Ligand
BDBM50351209
Substrate
n/a
Meas. Tech.
ChEMBL_763896 (CHEMBL1819921)
IC50
22±n/a nM
Citation
 Brown, JR; North, EJ; Hurdle, JG; Morisseau, C; Scarborough, JS; Sun, D; Korduláková, J; Scherman, MS; Jones, V; Grzegorzewicz, A; Crew, RM; Jackson, M; McNeil, MR; Lee, RE The structure-activity relationship of urea derivatives as anti-tuberculosis agents. Bioorg Med Chem 19:5585-95 (2011) [PubMed]  Article 
Target
Name:
Hydrolase, alpha/beta hydrolase fold family
Synonyms:
POSSIBLE EPOXIDE HYDROLASE EPHE (EPOXIDE HYDRATASE) (ARENE-OXIDE HYDRATASE)
Type:
PROTEIN
Mol. Mass.:
36351.33
Organism:
Mycobacterium tuberculosis
Description:
ChEMBL_763896
Residue:
327
Sequence:
MAAPDPSMTRIAGPWRHLDVHANGIRFHVVEAVPSGQPEGPDAATPPMQPALARPLVILLHGFGSFWWSWRHQLCGLTGARVVAVDLRGYGGSDKPPRGYDGWTLAGDTAGLIRALGHPSATLVGHADGGLACWTTALLHSRLVRAIALISSPHPAALRRSTLTRRDQRHALLPTLLRYQLPIWPERLLTRNNAAEIERLVRARGCAKWLASEDFSQAIDHLRQAIQIPAAAHCALEYQRWAVRSQLRSEGRRFIRAMTQQLGMPLLHLRGDADPYVLADPVERTQRYAPHGRYISIAGAGHFSHEEAPEEVNRHLMRFLEQVHQLS
  
Inhibitor
Name:
BDBM50351209
Synonyms:
TIOCARLIDE
Type:
Small organic molecule
Emp. Form.:
C23H32N2O2S
Mol. Mass.:
400.577
SMILES:
CC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
Structure:
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