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TitleDiscovery of a Chemical Probe Bisamide (CCT251236): An Orally Bioavailable Efficacious Pirin Ligand from a Heat Shock Transcription Factor 1 (HSF1) Phenotypic Screen.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 180-201, Year 2017
Publish dateApr 15, 2016 (structure data deposition date)
AuthorsCheeseman, M.D. / Chessum, N.E. / Rye, C.S. / Pasqua, A.E. / Tucker, M.J. / Wilding, B. / Evans, L.E. / Lepri, S. / Richards, M. / Sharp, S.Y. ...Cheeseman, M.D. / Chessum, N.E. / Rye, C.S. / Pasqua, A.E. / Tucker, M.J. / Wilding, B. / Evans, L.E. / Lepri, S. / Richards, M. / Sharp, S.Y. / Ali, S. / Rowlands, M. / O'Fee, L. / Miah, A. / Hayes, A. / Henley, A.T. / Powers, M. / Te Poele, R. / De Billy, E. / Pellegrino, L. / Raynaud, F. / Burke, R. / van Montfort, R.L. / Eccles, S.A. / Workman, P. / Jones, K.
External linksJ. Med. Chem. / PubMed:28004573
MethodsX-ray diffraction
Resolution1.73 Å
Structure data

PDB-5jct:
Crystal Structure of Human Pirin in complex with a Chemical Probe pyrrolidine 24
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

Chemicals

ChemComp-FE:
Unknown entry

ChemComp-GOL:
GLYCEROL

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

ChemComp-6JQ:
N-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2-methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6-carboxamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Cupin / Beta-barrel fold / Inhibitor / Complex

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