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TitleDiscovery of mobocertinib, a potent, oral inhibitor of EGFR exon 20 insertion mutations in non-small cell lung cancer.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 80, Page 129084-129084, Year 2022
Publish dateDec 10, 2021 (structure data deposition date)
AuthorsHuang, W.S. / Li, F. / Gong, Y. / Zhang, Y. / Youngsaye, W. / Xu, Y. / Zhu, X. / Greenfield, M.T. / Kohlmann, A. / Taslimi, P.M. ...Huang, W.S. / Li, F. / Gong, Y. / Zhang, Y. / Youngsaye, W. / Xu, Y. / Zhu, X. / Greenfield, M.T. / Kohlmann, A. / Taslimi, P.M. / Toms, A. / Zech, S.G. / Zhou, T. / Das, B. / Jang, H.G. / Tugnait, M. / Ye, Y.E. / Gonzalvez, F. / Baker, T.E. / Nadworny, S. / Ning, Y. / Wardwell, S.D. / Zhang, S. / Gould, A.E. / Hu, Y. / Lane, W. / Skene, R.J. / Zou, H. / Clackson, T. / Narasimhan, N.I. / Rivera, V.M. / Dalgarno, D.C. / Shakespeare, W.C.
External linksBioorg. Med. Chem. Lett. / PubMed:36423823
MethodsX-ray diffraction
Resolution2.2 - 2.61 Å
Structure data

PDB-7t4i:
Crystal Structure of wild type EGFR in complex with TAK-788
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

PDB-7t4j:
Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-R28:
propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate / inhibitor*YM

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-CIT:
CITRIC ACID

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Kinase / Inhibitor / Complex / covalent / HYDROLASE/HYDROLASE Inhibitor / HYDROLASE-HYDROLASE Inhibitor complex

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