PDB 3QK5 deposited: 2011-01-31 modified: 2011-04-20
Title Crystal structure of fatty acid amide hydrolase with small molecule inhibitor
Authors Carlson, T.J., Connors, R., Guimaraes, C., Gustin, D.J., Hedberg, C., Kayser, F., Lester-Zeiner, D., Lindstrom, M., Li, Y., Ma, Z., Meleza, C., Min, X., Porter, A.C., Wang, Z., Xiao, S., Xu, G.
Structure factors resolution 2.2 rfactor 0.1837 rfree 0.2238
DPI 0.48 theoretical min: 0.23

Starting from a series of ureas that were determined to be mechanism-based inhibitors of FAAH, several spirocyclic ureas and lactams were designed and synthesized. These efforts identified a series of novel, noncovalent FAAH inhibitors with in vitro potency comparable to known covalent FAAH inhibitors. The mechanism of action for these compounds was determined through a combination of SAR and co-crystallography with rat FAAH.

Bioorg.Med.Chem.Lett. 2011 Apr; 21(8):2492-2496 doi:10.1016/j.bmcl.2011.02.052

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL1759906
PubMed 21392988 BMCLE8
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
3QK5/1 3QK5 1 dimer 0 2 18 7717