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Structure paper

TitleDesign and synthesis of novel pyrimido[4,5-b]azepine derivatives as HER2/EGFR dual inhibitors
Journal, issue, pagesBioorg. Med. Chem., Vol. 21, Page 2250-2261, Year 2013
Publish dateDec 7, 2012 (structure data deposition date)
AuthorsKawakita, Y. / Seto, M. / Ohashi, T. / Tamura, T. / Yusa, T. / Miki, H. / Iwata, H. / Kamiguchi, H. / Tanaka, T. / Sogabe, S. ...Kawakita, Y. / Seto, M. / Ohashi, T. / Tamura, T. / Yusa, T. / Miki, H. / Iwata, H. / Kamiguchi, H. / Tanaka, T. / Sogabe, S. / Ohta, Y. / Ishikawa, T.
External linksBioorg. Med. Chem. / PubMed:23490150
MethodsX-ray diffraction
Resolution1.7 - 1.8 Å
Structure data

PDB-3w32:
EGFR kinase domain complexed with compound 20a
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3w33:
EGFR kinase domain complexed with compound 19b
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-W32:
4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-W19:
4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / ANTI-ONCOGENE / CELL CYCLE / DISEASE MUTATION / KINASE DOMAIN / RECEPTOR / TRANSFERASE-TRANSFERASE INHIBITOR complex

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