Summary
PDB 4HBP deposited: 2012-09-28 modified: 2013-02-06
Title Crystal Structure of FAAH in complex with inhibitor
Authors Behnke, C.A., Igaki, S., Kawamura, T., Kiyota, Y., Kono, M., Kori, M., Matsumoto, T., Miyazaki, J., Nishimura, A., Oki, H., Shimojo, M.
Method X-RAY DIFFRACTION
Structure factors resolution 2.91 rfactor 0.22332 rfree 0.27338
DPI 1.29 theoretical min: 0.56
Citations

A series of piperazine ureas was designed, synthesized, and evaluated for their potential as novel orally available fatty acid amide hydrolase (FAAH) inhibitors that are therapeutically effective against pain. We carried out an optimization study of the lead compound 3 to improve its DMPK profile as well as in vitro potency. We identified the thiazole compound 60j with potent inhibitory activity, high brain permeability, and good bioavailability. Compound 60j showed a potent and dose-dependent anti-nociceptive effect in the acetic acid-induced writhing test in mice.

Bioorg.Med.Chem. 2013 Jan; 21(1):28-41 doi:10.1016/j.bmc.2012.11.006

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL2321707
PubMed 23218778 BMECEP
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
4HBP/1 4HBP 1 dimer 0 2 2 6465