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@ARTICLE{Zou:142609,
      author       = {F. Zou and S. Pusch$^*$ and J. Hua and T. Ma and L. Yang
                      and Q. Zhu and Y. Xu and Y. Gu and A. von Deimling$^*$ and
                      X. Zha},
      title        = {{I}dentification of novel allosteric inhibitors of mutant
                      isocitrate dehydrogenase 1 by cross docking-based virtual
                      screening.},
      journal      = {Bioorganic $\&$ medicinal chemistry letters},
      volume       = {28},
      number       = {3},
      issn         = {0960-894X},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {DKFZ-2019-00327},
      pages        = {388 - 393},
      year         = {2018},
      abstract     = {IDH1 mutation (mIDH1) occurs in $20-30\%$ of gliomas and is
                      a promising target for the cancer therapy. In this article,
                      a cross docking-based virtual screening was employed to
                      identify seven small molecules for the allosteric site of
                      mIDH1. Compounds ZX01, ZX05 and ZX06 exhibited the potent
                      inhibitory activity and the high selectivity against
                      WT-IDH1, providing a good starting point for the further
                      development of highly selective mIDH1 inhibitors.
                      Importantly, the parallel artificial membrane permeation
                      assay of the blood-brain barrier (PAMPA-BBB) identified ZX06
                      with a good ability to penetrate BBB. These findings
                      indicate that ZX06 deserves further optimization as a lead
                      compound for the treatment of patients with IDH1 mutated
                      brain cancers.},
      cin          = {L101 / G380},
      ddc          = {610},
      cid          = {I:(DE-He78)L101-20160331 / I:(DE-He78)G380-20160331},
      pnm          = {317 - Translational cancer research (POF3-317)},
      pid          = {G:(DE-HGF)POF3-317},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:29290542},
      doi          = {10.1016/j.bmcl.2017.12.030},
      url          = {https://inrepo02.dkfz.de/record/142609},
}