Reaction Details Report a problem with these data
Target
Epoxide hydrolase B
Ligand
BDBM25729
Substrate
BDBM25726
Meas. Tech.
Mtb EHB Inhibition Assay
pH
7±n/a
Temperature
303.15±n/a K
IC50
480±n/a nM
Citation
 Biswal, BK; Morisseau, C; Garen, G; Cherney, MM; Garen, C; Niu, C; Hammock, BD; James, MN The molecular structure of epoxide hydrolase B from Mycobacterium tuberculosis and its complex with a urea-based inhibitor. J Mol Biol 381:897-912 (2008) [PubMed]  Article 
Target
Name:
Epoxide hydrolase B
Synonyms:
EPHB_MYCTO | Epoxide Hydrolase B (EHB) | Mtb EHB
Type:
Enzyme
Mol. Mass.:
39285.78
Organism:
Mycobacterium tuberculosis
Description:
The His6-tagged Mtb EHB was expressed in E. coli and purified.
Residue:
356
Sequence:
MSQVHRILNCRGTRIHAVADSPPDQQGPLVVLLHGFPESWYSWRHQIPALAGAGYRVVAIDQRGYGRSSKYRVQKAYRIKELVGDVVGVLDSYGAEQAFVVGHDWGAPVAWTFAWLHPDRCAGVVGISVPFAGRGVIGLPGSPFGERRPSDYHLELAGPGRVWYQDYFAVQDGIITEIEEDLRGWLLGLTYTVSGEGMMAATKAAVDAGVDLESMDPIDVIRAGPLCMAEGARLKDAFVYPETMPAWFTEADLDFYTGEFERSGFGGPLSFYHNIDNDWHDLADQQGKPLTPPALFIGGQYDVGTIWGAQAIERAHEVMPNYRGTHMIADVGHWIQQEAPEETNRLLLDFLGGLRP
  
Inhibitor
Name:
BDBM25729
Synonyms:
1,3-bis(3,4-dichlorophenyl)urea | CHEMBL10835 | US8815951, 299 | Urea-based compound, 10
Type:
Small organic molecule
Emp. Form.:
C13H8Cl4N2O
Mol. Mass.:
350.027
SMILES:
Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM25726
Synonyms:
2-(6-methoxynaphthalen-2-yl)-2-({[(3-phenyloxiran-2-yl)methoxy]carbonyl}oxy)acetonitrile | alpha-cyanocarbonate epoxide | cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate
Type:
Small organic molecule
Emp. Form.:
C23H19NO5
Mol. Mass.:
389.4007
SMILES:
COc1ccc2cc(ccc2c1)C(OC(=O)OCC1OC1c1ccccc1)C#N
Structure:
Search PDB for entries with ligand similarity: