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Structure paper

TitleSAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT).
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 3317-3325, Year 2017
Publish dateFeb 2, 2017 (structure data deposition date)
AuthorsCurtin, M.L. / Heyman, H.R. / Clark, R.F. / Sorensen, B.K. / Doherty, G.A. / Hansen, T.M. / Frey, R.R. / Sarris, K.A. / Aguirre, A.L. / Shrestha, A. ...Curtin, M.L. / Heyman, H.R. / Clark, R.F. / Sorensen, B.K. / Doherty, G.A. / Hansen, T.M. / Frey, R.R. / Sarris, K.A. / Aguirre, A.L. / Shrestha, A. / Tu, N. / Woller, K. / Pliushchev, M.A. / Sweis, R.F. / Cheng, M. / Wilsbacher, J.L. / Kovar, P.J. / Guo, J. / Cheng, D. / Longenecker, K.L. / Raich, D. / Korepanova, A.V. / Soni, N.B. / Algire, M.A. / Richardson, P.L. / Marin, V.L. / Badagnani, I. / Vasudevan, A. / Buchanan, F.G. / Maag, D. / Chiang, G.G. / Tse, C. / Michaelides, M.R.
External linksBioorg. Med. Chem. Lett. / PubMed:28610984
MethodsX-ray diffraction
Resolution1.69 - 1.93 Å
Structure data

PDB-5upe:
Crystal structure of human NAMPT with isoindoline urea inhibitor compound 5
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-5upf:
Crystal structure of human NAMPT with isoindoline urea inhibitor compound 53
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

Chemicals

ChemComp-8HY:
N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-8HV:
5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / NAMPT inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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