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TitleDesign and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein-Protein Interaction.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 9678-9690, Year 2022
Publish dateApr 1, 2022 (structure data deposition date)
AuthorsKetcham, J.M. / Haling, J. / Khare, S. / Bowcut, V. / Briere, D.M. / Burns, A.C. / Gunn, R.J. / Ivetac, A. / Kuehler, J. / Kulyk, S. ...Ketcham, J.M. / Haling, J. / Khare, S. / Bowcut, V. / Briere, D.M. / Burns, A.C. / Gunn, R.J. / Ivetac, A. / Kuehler, J. / Kulyk, S. / Laguer, J. / Lawson, J.D. / Moya, K. / Nguyen, N. / Rahbaek, L. / Saechao, B. / Smith, C.R. / Sudhakar, N. / Thomas, N.C. / Vegar, L. / Vanderpool, D. / Wang, X. / Yan, L. / Olson, P. / Christensen, J.G. / Marx, M.A.
External linksJ. Med. Chem. / PubMed:35833726
MethodsX-ray diffraction
Resolution2.29 - 2.5 Å
Structure data

PDB-7ukr:
Crystal Structure of SOS1 with MRTX0902, a Potent and Selective Inhibitor of the SOS1:KRAS Protein-Protein Interaction
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-7uks:
Crystal structure of SOS1 with phthalazine inhibitor bound (compound 15)
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

Chemicals

ChemComp-NKF:
2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile

ChemComp-HOH:
WATER

ChemComp-NL0:
4-methyl-N-{(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-7-(piperazin-1-yl)phthalazin-1-amine

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN/INHIBITOR / SOS1 / KRAS / RAS / protein-protein interaction / SIGNALING PROTEIN / SIGNALING PROTEIN-INHIBITOR complex

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