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TitleDiscovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 6875-, Year 2015
Publish dateApr 15, 2015 (structure data deposition date)
AuthorsPapeo, G.M.E. / Posteri, H. / Borghi, D. / Busel, A.A. / Caprera, F. / Casale, E. / Ciomei, M. / Cirla, A. / Corti, E. / D'Anello, M. ...Papeo, G.M.E. / Posteri, H. / Borghi, D. / Busel, A.A. / Caprera, F. / Casale, E. / Ciomei, M. / Cirla, A. / Corti, E. / D'Anello, M. / Fasolini, M. / Forte, B. / Galvani, A. / Isacchi, A. / Khvat, A. / Krasavin, M.Y. / Lupi, R. / Orsini, P. / Perego, R. / Pesenti, E. / Pezzetta, D. / Rainoldi, S. / Riccardi-Sirtori, F. / Scolaro, A. / Sola, F. / Zuccotto, F. / Felder, E.R. / Donati, D. / Montagnoli, A.
External linksJ. Med. Chem. / PubMed:26222319
MethodsX-ray diffraction
Resolution1.65 - 2.75 Å
Structure data

PDB-4zzx:
Structure of PARP2 catalytic domain bound to an isoindolinone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-4zzy:
Structure of human PARP2 catalytic domain bound to an isoindolinone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4zzz:
Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5a00:
Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

Chemicals

ChemComp-FSU:
2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

ChemComp-HOH:
WATER

ChemComp-D7N:
2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / HUMAN PARP1 / ARTD1

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