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Title6-Amino-3-methylpyrimidinones as Potent, Selective, and Orally Efficacious SHP2 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 1793-1802, Year 2019
Publish dateSep 4, 2018 (structure data deposition date)
AuthorsSarver, P. / Acker, M. / Bagdanoff, J.T. / Chen, Z. / Chen, Y.N. / Chan, H. / Firestone, B. / Fodor, M. / Fortanet, J. / Hao, H. ...Sarver, P. / Acker, M. / Bagdanoff, J.T. / Chen, Z. / Chen, Y.N. / Chan, H. / Firestone, B. / Fodor, M. / Fortanet, J. / Hao, H. / Hentemann, M. / Kato, M. / Koenig, R. / LaBonte, L.R. / Liu, G. / Liu, S. / Liu, C. / McNeill, E. / Mohseni, M. / Sendzik, M. / Stams, T. / Spence, S. / Tamez, V. / Tichkule, R. / Towler, C. / Wang, H. / Wang, P. / Williams, S.L. / Yu, B. / LaMarche, M.J.
External linksJ. Med. Chem. / PubMed:30688459
MethodsX-ray diffraction
Resolution1.96 - 2.34 Å
Structure data

PDB-6md7:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrimidinone 7
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-6mdb:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyrimidinone 5
Method: X-RAY DIFFRACTION / Resolution: 2.34 Å

Chemicals

ChemComp-JE1:
2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-JE4:
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / SHP2 / PTPN11 / PROTEIN TYROSINE PHOSPHATASE / PHOSPHATASE / ALLOSTERIC INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR COMPLEX / HYDROLASE

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