Reaction Details Report a problem with these data
Target
Epoxide hydrolase B
Ligand
BDBM25739
Substrate
BDBM25726
Meas. Tech.
Mtb EHB Inhibition Assay
pH
7±n/a
Temperature
303.15±n/a K
IC50
>100000±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:
BDBM25739
Synonyms:
4-({4-[(adamantan-1-ylcarbamoyl)amino]cyclohexyl}oxy)benzoic acid | US10383835, Compound 1471 | Urea-based compound, 20 | Urea-based compound, 21
Type:
Small organic molecule
Emp. Form.:
C24H32N2O4
Mol. Mass.:
412.5219
SMILES:
OC(=O)c1ccc(OC2CCC(CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |TLB:25:20:27:24.23.26,25:24:20.21.19:27,THB:23:22:19:24.25.26,23:24:19:22.21.27,(14.72,-2.13,;14.72,-.59,;16.06,.18,;13.39,.18,;13.39,1.72,;12.06,2.49,;10.72,1.72,;9.24,2.11,;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,;-1.14,3.3,;-2.2,4.45,;-3.36,3.57,;-3.92,1.7,;-5.24,1.54,;-4.25,2.53,;-3.76,4.14,;-3.03,1.56,;-2.63,.75,;10.72,.18,;12.06,-.59,)|
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:
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