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TitleDiscovery of 5-Azaquinoxaline Derivatives as Potent and Orally Bioavailable Allosteric SHP2 Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 14, Page 1673-1681, Year 2023
Publish dateSep 15, 2023 (structure data deposition date)
AuthorsElsayed, M.S.A. / Blake, J.F. / Boys, M.L. / Brown, E. / Chapsal, B.D. / Chicarelli, M.J. / Cook, A.W. / Fell, J.B. / Fischer, J.P. / Hanson, L. ...Elsayed, M.S.A. / Blake, J.F. / Boys, M.L. / Brown, E. / Chapsal, B.D. / Chicarelli, M.J. / Cook, A.W. / Fell, J.B. / Fischer, J.P. / Hanson, L. / Lemieux, C. / Martinson, M.C. / McCown, J. / McNulty, O.T. / Mejia, M.J. / Neitzel, N.A. / Otten, J.N. / Rodriguez, M.E. / Wilcox, D. / Wong, C.E. / Zhou, Y. / Hinklin, R.J.
External linksAcs Med. Chem. Lett. / PubMed:38116446
MethodsX-ray diffraction
Resolution2.05 - 2.06 Å
Structure data

PDB-8u7w:
Crystal structure of non-receptor protein tyrosine phosphatase SHP2 in complex with inhibitor compound 7
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-8u7x:
Crystal structure of non-receptor protein tyrosine phosphatase SHP2 in complex with inhibitor compound 24
Method: X-RAY DIFFRACTION / Resolution: 2.06 Å

Chemicals

ChemComp-W8I:
1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine

ChemComp-HOH:
WATER

ChemComp-WAB:
(3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / PHOSPHATASE / INHIBITOR / SHP2 / HYDROLASE / HYDROLASE-INHIBITOR complex

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