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TitleFragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 22, Page 4396-4403, Year 2012
Publish dateMar 28, 2012 (structure data deposition date)
AuthorsBuchstaller, H.-P. / Eggenweiler, H.-M. / Sirrenberg, C. / Graedler, U. / Musil, D. / Hoppe, E. / Zimmermann, A. / Schwartz, H. / Maerz, J. / Bomke, J. ...Buchstaller, H.-P. / Eggenweiler, H.-M. / Sirrenberg, C. / Graedler, U. / Musil, D. / Hoppe, E. / Zimmermann, A. / Schwartz, H. / Maerz, J. / Bomke, J. / Wegener, A. / Wolf, M.
External linksBioorg. Med. Chem. Lett. / PubMed:22632933
MethodsX-ray diffraction
Resolution1.6 - 2.12 Å
Structure data

PDB-4eeh:
Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-(4-Hydroxy-phenyl)-1H-indazol-6-ol
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-4eft:
Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-Cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)-propionitrile
Method: X-RAY DIFFRACTION / Resolution: 2.12 Å

PDB-4efu:
Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid benzyl-methyl-amide
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-HH6:
3-(4-hydroxyphenyl)-1H-indazol-6-ol

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-EFT:
(2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile

ChemComp-EFU:
N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide

Source
  • homo sapiens (human)
KeywordsCHAPERONE/CHAPERONE INHIBITOR / ATP BINDING / CHAPERONE-CHAPERONE INHIBITOR complex

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