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TitleCombining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 347-361, Year 2015
Publish dateDec 17, 2013 (structure data deposition date)
AuthorsTintori, C. / Fallacara, A.L. / Radi, M. / Zamperini, C. / Dreassi, E. / Crespan, E. / Maga, G. / Schenone, S. / Musumeci, F. / Brullo, C. ...Tintori, C. / Fallacara, A.L. / Radi, M. / Zamperini, C. / Dreassi, E. / Crespan, E. / Maga, G. / Schenone, S. / Musumeci, F. / Brullo, C. / Richters, A. / Gasparrini, F. / Angelucci, A. / Festuccia, C. / Delle Monache, S. / Rauh, D. / Botta, M.
External linksJ. Med. Chem. / PubMed:25469771
MethodsX-ray diffraction
Resolution2.1 Å
Structure data

PDB-4o2p:
Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-11V:
1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-HOH:
WATER

Source
  • gallus gallus (chicken)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / PYRAZOLO-PYRIMIDINE LIGAND / TYPE I / DFG-IN / TYROSINE PROTEIN KINASE / TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX

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