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TitleDiscovery of 3-Ethyl-4-(3-isopropyl-4-(4-(1-methyl-1 H-pyrazol-4-yl)-1 H-imidazol-1-yl)-1 H-pyrazolo[3,4- b]pyridin-1-yl)benzamide (TAS-116) as a Potent, Selective, and Orally Available HSP90 Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 531-551, Year 2019
Publish dateApr 23, 2018 (structure data deposition date)
AuthorsUno, T. / Kawai, Y. / Yamashita, S. / Oshiumi, H. / Yoshimura, C. / Mizutani, T. / Suzuki, T. / Chong, K.T. / Shigeno, K. / Ohkubo, M. ...Uno, T. / Kawai, Y. / Yamashita, S. / Oshiumi, H. / Yoshimura, C. / Mizutani, T. / Suzuki, T. / Chong, K.T. / Shigeno, K. / Ohkubo, M. / Kodama, Y. / Muraoka, H. / Funabashi, K. / Takahashi, K. / Ohkubo, S. / Kitade, M.
External linksJ. Med. Chem. / PubMed:30525599
MethodsX-ray diffraction
Resolution2.5 Å
Structure data

PDB-5zr3:
Crystal structure of Hsp90-alpha N-terminal domain in complex with 4-(3-isopropyl-4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)-3-methylbenzamide
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-9J0:
3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsCHAPERONE / Inhibitor / Complex

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