National Center for
3KF7: Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound
Bioorg. Med. Chem. Lett. (2010) 20 p.469-473
The structure based drug design, synthesis and structure-activity relationship of a series of C6 sulfur linked triazolopyridine based p38 inhibitors are described. The metabolic deficiencies of this series were overcome through changes in the C6 linker from sulfur to methylene, which was predicted by molecular modeling to be bioisosteric. X-ray of the ethylene linked compound 61 confirmed the predicted binding orientation of the scaffold in the p38 enzyme.