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TitleDiscovery of 6-Fluoro-5-{4-[(5-fluoro-2-methyl-3-oxo-3,4-dihydroquinoxalin-6-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD9574): A CNS-Penetrant, PARP1-Selective Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 21717-21728, Year 2024
Publish dateMar 26, 2024 (structure data deposition date)
AuthorsJohannes, J.W. / Balazs, A.Y.S. / Barratt, D. / Bista, M. / Chuba, M.D. / Cosulich, S. / Critchlow, S.E. / Degorce, S.L. / Di Fruscia, P. / Edmondson, S.D. ...Johannes, J.W. / Balazs, A.Y.S. / Barratt, D. / Bista, M. / Chuba, M.D. / Cosulich, S. / Critchlow, S.E. / Degorce, S.L. / Di Fruscia, P. / Edmondson, S.D. / Embrey, K.J. / Fawell, S. / Ghosh, A. / Gill, S.J. / Gunnarsson, A. / Hande, S.M. / Heightman, T.D. / Hemsley, P. / Illuzzi, G. / Lane, J. / Larner, C.J.B. / Leo, E. / Liu, L. / Madin, A. / McWilliams, L. / O'Connor, M.J. / Orme, J.P. / Pachl, F. / Packer, M.J. / Pei, X. / Pike, A. / Schimpl, M. / She, H. / Staniszewska, A.D. / Talbot, V. / Underwood, E. / Varnes, J.G. / Xue, L. / Yao, T. / Zhang, K. / Zhang, A.X. / Zheng, X.
External linksJ. Med. Chem. / PubMed:39655996
MethodsX-ray diffraction
Resolution1.59 - 1.822 Å
Structure data

PDB-9etq:
Crystal structure of PARP1 catalytic domain bound to AZD5305 (SARUPARIB)
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-9etr:
Crystal structure of PARP1 catalytic domain bound to AZD9574
Method: X-RAY DIFFRACTION / Resolution: 1.822 Å

Chemicals

PDB-1h63:
Structure of the reduced Pentaerythritol Tetranitrate Reductase

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

PDB-1h64:
CRYSTAL STRUCTURE OF THE SM-RELATED PROTEIN OF P. ABYSSI: THE BIOLOGICAL UNIT IS A HEPTAMER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PARP1 INHIBITOR / PARYLATION / PARP TRAPPING / SELECTIVITY

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