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TitleDiscovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 25, Page 5743-5747, Year 2015
Publish dateOct 19, 2015 (structure data deposition date)
AuthorsJohannes, J.W. / Almeida, L. / Daly, K. / Ferguson, A.D. / Grosskurth, S.E. / Guan, H. / Howard, T. / Ioannidis, S. / Kazmirski, S. / Lamb, M.L. ...Johannes, J.W. / Almeida, L. / Daly, K. / Ferguson, A.D. / Grosskurth, S.E. / Guan, H. / Howard, T. / Ioannidis, S. / Kazmirski, S. / Lamb, M.L. / Larsen, N.A. / Lyne, P.D. / Mikule, K. / Ogoe, C. / Peng, B. / Petteruti, P. / Read, J.A. / Su, N. / Sylvester, M. / Throner, S. / Wang, W. / Wang, X. / Wu, J. / Ye, Q. / Yu, Y. / Zheng, X. / Scott, D.A.
External linksBioorg. Med. Chem. Lett. / PubMed:26546219
MethodsX-ray diffraction
Resolution2.2 - 2.24 Å
Structure data

PDB-5ebt:
Tankyrase 1 with Phthalazinone 2
Method: X-RAY DIFFRACTION / Resolution: 2.24 Å

PDB-5ece:
Tankyrase 1 with Phthalazinone 1
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-BU3:
(R,R)-2,3-BUTANEDIOL

ChemComp-5N8:
4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-5N2:
2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile

ChemComp-ACT:
ACETATE ION

Source
  • homo sapiens (human)
KeywordsTransferase/Transferase Inhibitor / Tankyrase / PARP / Centrosome clustering / oncology / Transferase-Transferase Inhibitor complex / Inhibitor

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