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TitleDiscovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity.
Journal, issue, pagesBioorg. Med. Chem., Vol. 71, Page 116949-116949, Year 2022
Publish dateJul 1, 2022 (structure data deposition date)
AuthorsImaizumi, T. / Akaiwa, M. / Abe, T. / Nigawara, T. / Koike, T. / Satake, Y. / Watanabe, K. / Kaneko, O. / Amano, Y. / Mori, K. ...Imaizumi, T. / Akaiwa, M. / Abe, T. / Nigawara, T. / Koike, T. / Satake, Y. / Watanabe, K. / Kaneko, O. / Amano, Y. / Mori, K. / Yamanaka, Y. / Nagashima, T. / Shimazaki, M. / Kuramoto, K.
External linksBioorg. Med. Chem. / PubMed:35926326
MethodsX-ray diffraction
Resolution1.79 - 1.8 Å
Structure data

PDB-7ycc:
KRas G12C in complex with Compound 5c
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7yce:
KRas G12C in complex with Compound 7b
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-GDP:
GUANOSINE-5'-DIPHOSPHATE / GDP, energy-carrying molecule*YM

ChemComp-MG:
Unknown entry

ChemComp-IQC:
1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one

ChemComp-HOH:
WATER

ChemComp-SO4:
SULFATE ION

ChemComp-IQN:
1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one

Source
  • homo sapiens (human)
KeywordsONCOPROTEIN/INHIBITOR / ONCOPROTEIN-inhibitor complex

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