ASK1 pharmacophore model derived from diverse classes of inhibitors

Bioorg Med Chem Lett. 2014 Sep 15;24(18):4418-4423. doi: 10.1016/j.bmcl.2014.08.011. Epub 2014 Aug 12.

Abstract

The three-dimensional pharmacophore model of apoptosis signal-regulating kinase 1 (ASK1) inhibitors has been developed with PharmaGist program. The positions of pharmacophore features in the model correspond to conformations of ASK1 highly active inhibitors in which they interact with ATP-binding site of ASK1. The generated pharmacophore model allows accurately predict active and inactive compounds and can be of great use for virtual screening aimed at discovering novel ASK1 inhibitors.

Keywords: ASK1; Apoptosis signal-regulating kinase 1; Inhibitor; Pharmacophore model.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Dose-Response Relationship, Drug
  • Drug Evaluation, Preclinical
  • Humans
  • MAP Kinase Kinase Kinase 5 / antagonists & inhibitors*
  • MAP Kinase Kinase Kinase 5 / metabolism
  • Models, Molecular
  • Molecular Conformation
  • Protein Kinase Inhibitors / chemical synthesis
  • Protein Kinase Inhibitors / chemistry
  • Protein Kinase Inhibitors / pharmacology*
  • Structure-Activity Relationship

Substances

  • Protein Kinase Inhibitors
  • MAP Kinase Kinase Kinase 5
  • MAP3K5 protein, human