4UY1
Novel pyrazole series of group X Secretory Phospholipase A2 (sPLA2-X) inhibitors
Summary for 4UY1
| Entry DOI | 10.2210/pdb4uy1/pdb |
| Descriptor | GROUP 10 SECRETORY PHOSPHOLIPASE A2, CALCIUM ION, PENTAETHYLENE GLYCOL, ... (7 entities in total) |
| Functional Keywords | hydrolase, fragment based lead generation, virtual screening, drug discovery |
| Biological source | HOMO SAPIENS (HUMAN) |
| Cellular location | Secreted : O15496 |
| Total number of polymer chains | 2 |
| Total formula weight | 31274.07 |
| Authors | Sandmark, J.,Oster, L.,Hallberg, K.,Bodin, C.,Chen, H. (deposition date: 2014-08-28, release date: 2014-10-15, Last modification date: 2024-10-23) |
| Primary citation | Chen, H.,Knerr, L.,Akerud, T.,Hallberg, K.,Bodin, C.,Oster, L.,Rohman, M.,Osterlund, K.,Beisel, H.G.,Olsson, T.,Brengdhal, J.,Sandmark, J. Discovery of a Novel Pyrazole Series of Group X Secreted Phospholipase A2 Inhibitor (Spla2X) Via Fragment Based Virtual Screening Bioorg.Med.Chem.Lett., 24:5251-, 2014 Cited by PubMed Abstract: 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. PubMed: 25316315DOI: 10.1016/J.BMCL.2014.09.058 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.2 Å) |
Structure validation
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