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TitleDevelopment of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile.
Journal, issue, pagesEur. J. Med. Chem., Vol. 226, Page 113895-113895, Year 2021
Publish dateMar 31, 2021 (structure data deposition date)
AuthorsSestito, S. / Bacci, A. / Chiarugi, S. / Runfola, M. / Gado, F. / Margheritis, E. / Gul, S. / Riveiro, M.E. / Vazquez, R. / Huguet, S. ...Sestito, S. / Bacci, A. / Chiarugi, S. / Runfola, M. / Gado, F. / Margheritis, E. / Gul, S. / Riveiro, M.E. / Vazquez, R. / Huguet, S. / Manera, C. / Rezai, K. / Garau, G. / Rapposelli, S.
External linksEur. J. Med. Chem. / PubMed:34624821
MethodsX-ray diffraction
Resolution3.1 Å
Structure data

PDB-7o2v:
AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8
Method: X-RAY DIFFRACTION / Resolution: 3.1 Å

Chemicals

ChemComp-V0K:
1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / SERINE/THREONINE / KINASE / AURORA / INHIBITOR / CRYSTAL / COMPLEX / CANCER / TUMOR / DUAL / ATP-BINDING / STRUCTURE-BASED / DRUG DESIGN / SBDD

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