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Structure paper

TitleDiscovery of a Novel Pyrazole Series of Group X Secreted Phospholipase A2 Inhibitor (Spla2X) Via Fragment Based Virtual Screening
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 24, Page 5251-, Year 2014
Publish dateAug 28, 2014 (structure data deposition date)
AuthorsChen, H. / Knerr, L. / Akerud, T. / Hallberg, K. / Bodin, C. / Oster, L. / Rohman, M. / Osterlund, K. / Beisel, H.G. / Olsson, T. ...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.
External linksBioorg. Med. Chem. Lett. / PubMed:25316315
MethodsX-ray diffraction
Resolution2.2 Å
Structure data

PDB-4uy1:
Novel pyrazole series of group X Secretory Phospholipase A2 (sPLA2-X) inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-TJM:
5-(2,5-DIMETHYL-3-THIENYL)-1H-PYRAZOLE-3-CARBOXAMIDE

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / FRAGMENT BASED LEAD GENERATION / VIRTUAL SCREENING / DRUG DISCOVERY

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