4uy1

Novel pyrazole series of group X Secretory Phospholipase A2 (sPLA2-X) inhibitors

spinqualitylabelsall models 4uy1, resolution 2.20Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4uy1 is a 2 chain structure. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: 1PE, CA, DMS, PEG, TJM Activity: Phospholipase A(2), with EC number 3.1.1.4 Resources: FirstGlance, OCA, RCSB, PDBsum 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 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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