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Keywords:

  • chemical biology;
  • drug design;
  • kinase;
  • phosphatase;
  • structure-based drug design;
  • X-ray crystallography

The first example of an inhibitor of the kinase TAK1 that binds in the DFG-out conformation is disclosed. These preliminary studies used kinase-targeted screening and structure-based drug design to create a molecule with dual pharmacological inhibition of p38 and TAK1 that demonstrated significant activity in a cell-based, anti-inflammatory assay.