Ki Summary

Reaction Details

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Target

Epoxide hydrolase B

Ligand

BDBM25739

Substrate/Competitor

BDBM25726

Meas. Tech.

Mtb EHB Inhibition Assay

7±n/a

Temperature

303.15±n/a K

IC50

3400±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

BDBM25739

BDBM25726

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