Ki Summary

Reaction Details

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Target

Epoxide hydrolase B

Ligand

BDBM25742

Substrate/Competitor

BDBM25726

Meas. Tech.

Mtb EHB Inhibition Assay

7±n/a

Temperature

303.15±n/a K

IC50

2060±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 Biol381:897-912 (2008) [PubMed] Article

More Info.:

Get all data from this article, Inhibition_Run data, Solution Info, Assay Method

Epoxide hydrolase B

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:

MSQVHRILNCRGTRIHAVADSPPDQQGPLVVLLHGFPESWYSWRHQIPALAGAGYRVVAI
DQRGYGRSSKYRVQKAYRIKELVGDVVGVLDSYGAEQAFVVGHDWGAPVAWTFAWLHPDR
CAGVVGISVPFAGRGVIGLPGSPFGERRPSDYHLELAGPGRVWYQDYFAVQDGIITEIEE
DLRGWLLGLTYTVSGEGMMAATKAAVDAGVDLESMDPIDVIRAGPLCMAEGARLKDAFVY
PETMPAWFTEADLDFYTGEFERSGFGGPLSFYHNIDNDWHDLADQQGKPLTPPALFIGGQ
YDVGTIWGAQAIERAHEVMPNYRGTHMIADVGHWIQQEAPEETNRLLLDFLGGLRP

BDBM25742

BDBM25726

Name

BDBM25742

Synonyms:

1-[4-(4-fluorophenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea | Urea-based compound, 23

Type

Small organic molecule

Emp. Form.

C20H20F4N2O3

Mol. Mass.

412.378

SMILES

Fc1ccc(OC2CCC(CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |(13.37,-2.95,;12.06,-2.13,;10.72,-2.9,;9.39,-2.13,;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,;10.72,.18,;12.15,-.58,)|

Structure