Reaction Details Report a problem with these data
Target
Epoxide hydrolase B
Ligand
BDBM25741
Substrate
BDBM25726
Meas. Tech.
Mtb EHB Inhibition Assay
pH
7±n/a
Temperature
303.15±n/a K
IC50
12100±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:
BDBM25741
Synonyms:
4-{[4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid | US10383835, Compound 1728 | Urea-based compound, 22
Type:
Small organic molecule
Emp. Form.:
C21H21F3N2O5
Mol. Mass.:
438.397
SMILES:
OC(=O)c1ccc(OC2CCC(CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |(13.39,-4.44,;13.39,-2.9,;14.72,-2.13,;12.06,-2.13,;12.06,-.59,;10.72,.18,;9.39,-.59,;7.9,-.2,;7.9,1.34,;6.86,2.47,;5.01,1.58,;3.75,1.86,;4.78,.7,;6.61,1.63,;2.42,1.09,;1.08,1.86,;1.08,3.4,;-.25,1.08,;-1.58,1.85,;-2.92,1.08,;-4.25,1.85,;-4.25,3.4,;-5.58,4.17,;-6.92,3.39,;-8.25,4.16,;-8.25,2.62,;-6.92,1.85,;-2.92,4.17,;-1.58,3.4,;9.39,-2.13,;10.72,-2.9,)|
Structure:
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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: