Structural highlights
Publication Abstract from PubMed
The discovery of potent novel pyrazole containing group X secreted phospholipase A2 inhibitors via structure based virtual screening is reported. Docking was applied on a large set of in-house fragment collection and pharmacophore feature matching was used to filter docking poses. The selected virtual screening hits was run in NMR screening, a potent pyrazole containing fragment hit was identified and confirmed by its complex X-ray structure and the following biochemical assay result. Expansion on the fragment hit has led to further improvement of potency while maintaining high ligand efficiency, thus supporting the further development of this chemical series.
Discovery of a novel pyrazole series of group X secreted phospholipase A2 inhibitor (sPLAX) via fragment based virtual screening.,Chen H, Knerr L, Kerud T, Hallberg K, Oster L, Rohman M, Osterlund K, Beisel HG, Olsson T, Brengdhal J, Sandmark J, Bodin C Bioorg Med Chem Lett. 2014 Sep 30. pii: S0960-894X(14)01011-7. doi:, 10.1016/j.bmcl.2014.09.058. PMID:25316315[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
References
- ↑ Chen H, Knerr L, Kerud T, Hallberg K, Oster L, Rohman M, Osterlund K, Beisel HG, Olsson T, Brengdhal J, Sandmark J, Bodin C. Discovery of a novel pyrazole series of group X secreted phospholipase A2 inhibitor (sPLAX) via fragment based virtual screening. Bioorg Med Chem Lett. 2014 Sep 30. pii: S0960-894X(14)01011-7. doi:, 10.1016/j.bmcl.2014.09.058. PMID:25316315 doi:http://dx.doi.org/10.1016/j.bmcl.2014.09.058
