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TitleDiscovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 14498-14512, Year 2021
Publish dateMay 25, 2021 (structure data deposition date)
AuthorsJohannes, J.W. / Balazs, A. / 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. / Barratt, D. / Bista, M. / Chuba, M.D. / Cosulich, S. / Critchlow, S.E. / Degorce, S.L. / Di Fruscia, P. / Edmondson, S.D. / Embrey, K. / Fawell, S. / Ghosh, A. / Gill, S.J. / Gunnarsson, A. / Hande, S.M. / Heightman, T.D. / Hemsley, P. / Illuzzi, G. / Lane, J. / Larner, C. / Leo, E. / Liu, L. / Madin, A. / Martin, S. / 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:34570508
MethodsX-ray diffraction
Resolution1.853 - 2.05 Å
Structure data

PDB-7onr:
PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9)
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-7ons:
PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16)
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-7ont:
PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22)
Method: X-RAY DIFFRACTION / Resolution: 1.853 Å

Chemicals

ChemComp-VKW:
8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-VKT:
7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one

ChemComp-VKQ:
5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PARP inhibitor / selectivity / structure-based drug design / synthetic lethal therapy / oncology

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