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TitleDiscovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 15141-15169, Year 2021
Publish dateJun 24, 2021 (structure data deposition date)
AuthorsCzako, B. / Sun, Y. / McAfoos, T. / Cross, J.B. / Leonard, P.G. / Burke, J.P. / Carroll, C.L. / Feng, N. / Harris, A.L. / Jiang, Y. ...Czako, B. / Sun, Y. / McAfoos, T. / Cross, J.B. / Leonard, P.G. / Burke, J.P. / Carroll, C.L. / Feng, N. / Harris, A.L. / Jiang, Y. / Kang, Z. / Kovacs, J.J. / Mandal, P. / Meyers, B.A. / Mseeh, F. / Parker, C.A. / Yu, S.S. / Williams, C.C. / Wu, Q. / Di Francesco, M.E. / Draetta, G. / Heffernan, T. / Marszalek, J.R. / Kohl, N.E. / Jones, P.
External linksJ. Med. Chem. / PubMed:34643390
MethodsX-ray diffraction
Resolution2.6 - 3 Å
Structure data

PDB-7r75:
Structure of human SHP2 in complex with compound 16
Method: X-RAY DIFFRACTION / Resolution: 2.83 Å

PDB-7r7d:
Structure of human SHP2 in complex with compound 22
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-7r7i:
Structure of human SHP2 in complex with compound 27
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-7r7l:
Structure of human SHP2 in complex with compound 30
Method: X-RAY DIFFRACTION / Resolution: 3 Å

Chemicals

ChemComp-33I:
6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ChemComp-37I:
4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-3CW:
[3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol

ChemComp-3ED:
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / Phosphatase / Inhibitor / Shp2 / Allosteric / HYDROLASE / HYDROLASE-INHIBITOR complex

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