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TitlePyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 6, Page 254-259, Year 2015
Publish dateAug 18, 2014 (structure data deposition date)
AuthorsJohannes, J.W. / Almeida, L. / Barlaam, B. / Boriack-Sjodin, P.A. / Casella, R. / Croft, R.A. / Dishington, A.P. / Gingipalli, L. / Gu, C. / Hawkins, J.L. ...Johannes, J.W. / Almeida, L. / Barlaam, B. / Boriack-Sjodin, P.A. / Casella, R. / Croft, R.A. / Dishington, A.P. / Gingipalli, L. / Gu, C. / Hawkins, J.L. / Holmes, J.L. / Howard, T. / Huang, J. / Ioannidis, S. / Kazmirski, S. / Lamb, M.L. / McGuire, T.M. / Moore, J.E. / Ogg, D. / Patel, A. / Pike, K.G. / Pontz, T. / Robb, G.R. / Su, N. / Wang, H. / Wu, X. / Zhang, H.J. / Zhang, Y. / Zheng, X. / Wang, T.
External linksAcs Med. Chem. Lett. / PubMed:25815142
MethodsX-ray diffraction
Resolution1.95 - 2.8 Å
Structure data

PDB-4w5s:
Tankyrase in complex with compound
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-4w6e:
Human Tankyrase 1 with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-3J1:
8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-3J5:
2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/INHIBITOR / Human Tankyrase1 Inhibitor Drug Discovery / Human Tankyrase1 / TRANSFERASE-INHIBITOR complex / Tankyrase Inhibitor Small Molecule

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