Extracellular signal-regulated kinase 2 (ERK2)
| Ligand in ERK2 active site. Docking example from OTAVAchemicals|
ERK2 focused library.
The detection of H-bonds between ligand and key ERK2 residue (Met106) was used for the library preparation.
Extracellular signal-regulated kinase 2 (ERK2) has become an attractive target for the development of therapeutics for the treatment of cancer. Eight new inhibitors of ERK2 by means of a drug design protocol involving the virtual screening with docking simulations and in vitro enzyme assay were recently identified. The newly discovered inhibitors can be categorized into three structural classes and reveal a significant potency with IC50 values ranging from 1 to 30 μM.
The focused libraries, including docking scores and drug-like properties, are available on request.
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Park H, Bahn YJ, Jeong DG, Woo EJ, Kwon JS, Ryu SE.
Identification of novel inhibitors of extracellular signal-regulated kinase 2 based on the structure-based virtual screening.
Bioorg Med Chem Lett. 2008 Oct 15;18(20):5372-6.