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TitleA Selective and Brain Penetrant p38 alpha MAPK Inhibitor Candidate for Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 5298-5311, Year 2019
Publish dateApr 27, 2012 (structure data deposition date)
AuthorsRoy, S.M. / Minasov, G. / Arancio, O. / Chico, L.W. / Van Eldik, L.J. / Anderson, W.F. / Pelletier, J.C. / Watterson, D.M.
External linksJ. Med. Chem. / PubMed:30978288
MethodsX-ray diffraction
Resolution2.1 - 2.15 Å
Structure data

PDB-4ewq:
Human p38 alpha MAPK in complex with a pyridazine based inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4zth:
Structure of human p38aMAPK-arylpyridazinylpyridine fragment complex used in inhibitor discovery
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

Chemicals

ChemComp-GG5:
4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE

ChemComp-MWL:
3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine

ChemComp-ZN:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-BME:
BETA-MERCAPTOETHANOL

ChemComp-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

ChemComp-VVT:
6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Serine/Threonine-protein kinase / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / Protein Kinase Domain / Transferase / ATP Binding / Phosphorylation / Cytosol / TRANSFERASE-TRANSFERASE INHIBITOR complex

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