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TitleDiscovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 7897-7909, Year 2019
Publish dateMar 8, 2019 (structure data deposition date)
AuthorsBuchstaller, H.P. / Anlauf, U. / Dorsch, D. / Kuhn, D. / Lehmann, M. / Leuthner, B. / Musil, D. / Radtki, D. / Ritzert, C. / Rohdich, F. ...Buchstaller, H.P. / Anlauf, U. / Dorsch, D. / Kuhn, D. / Lehmann, M. / Leuthner, B. / Musil, D. / Radtki, D. / Ritzert, C. / Rohdich, F. / Schneider, R. / Esdar, C.
External linksJ. Med. Chem. / PubMed:31381853
MethodsX-ray diffraction
Resolution1.2 Å
Structure data

PDB-6qxu:
Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

Chemicals

ChemComp-BME:
BETA-MERCAPTOETHANOL

ChemComp-JKN:
6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / TANKYRASE / PARP / INHIBITOR / TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX / TRANSFERASE

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