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TitleCombining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 4794-, Year 2009
Publish dateMay 8, 2009 (structure data deposition date)
AuthorsBrough, P.A. / Barril, X. / Borgognoni, J. / Chene, P. / Davies, N.G.M. / Davis, B. / Drysdale, M.J. / Dymock, B. / Eccles, S.A. / Garcia-Echeverria, C. ...Brough, P.A. / Barril, X. / Borgognoni, J. / Chene, P. / Davies, N.G.M. / Davis, B. / Drysdale, M.J. / Dymock, B. / Eccles, S.A. / Garcia-Echeverria, C. / Fromont, C. / Hayes, A. / Hubbard, R.E. / Jordan, A.M. / Jensen, M.R. / Massey, A. / Merrett, A. / Padfield, A. / Parsons, R. / Radimerski, T. / Raynaud, F.I. / Robertson, A. / Roughley, S.D. / Schoepfer, J. / Simmonite, H. / Sharp, S.Y. / Surgenor, A. / Valenti, M. / Walls, S. / Webb, P. / Wood, M. / Workman, P. / Wright, L.M.
External linksJ. Med. Chem. / PubMed:19610616
MethodsX-ray diffraction
Resolution1.9 - 2.5 Å
Structure data

PDB-2wi1:
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-2wi2:
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-2wi3:
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-2wi4:
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-2wi5:
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-2wi6:
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-2wi7:
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-ZZ2:
4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine

ChemComp-HOH:
WATER

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-ZZ3:
4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE

ChemComp-ZZ4:
4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine

ChemComp-ZZ5:
3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE

ChemComp-ZZ6:
2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE

ChemComp-2KL:
2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

Source
  • homo sapiens (human)
KeywordsCHAPERONE / PU3 / HSP90 / ATPASE / HEAT SHOCK / STRESS RESPONSE / NUCLEOTIDE-BINDING / ATP-BINDING / PHOSPHOPROTEIN / PHOSPHORYLATION

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