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TitleDevelopment of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 10003-10015, Year 2013
Publish dateSep 18, 2013 (structure data deposition date)
AuthorsHua, Z. / Bregman, H. / Buchanan, J.L. / Chakka, N. / Guzman-Perez, A. / Gunaydin, H. / Huang, X. / Gu, Y. / Berry, V. / Liu, J. ...Hua, Z. / Bregman, H. / Buchanan, J.L. / Chakka, N. / Guzman-Perez, A. / Gunaydin, H. / Huang, X. / Gu, Y. / Berry, V. / Liu, J. / Teffera, Y. / Huang, L. / Egge, B. / Emkey, R. / Mullady, E.L. / Schneider, S. / Andrews, P.S. / Acquaviva, L. / Dovey, J. / Mishra, A. / Newcomb, J. / Saffran, D. / Serafino, R. / Strathdee, C.A. / Turci, S.M. / Stanton, M. / Wilson, C. / Dimauro, E.F.
External linksJ. Med. Chem. / PubMed:24294969
MethodsX-ray diffraction
Resolution1.8 - 2.3 Å
Structure data

PDB-4msg:
Crystal structure of tankyrase 1 with compound 22
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4msk:
Co-crystal structure of tankyrase 1 with compound 34
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4mt9:
Co-crystal structure of tankyrase 1 with compound 49
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-2C6:
3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide

ChemComp-HOH:
WATER

ChemComp-2C8:
3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide

ChemComp-2D6:
N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / tankyrase / PARP / Inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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