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Life Chemicals Inc. together with Otava, a Ukrainian company specializing in building focused libraries and molecular modelling services, created two focused libraries targeted at c-Jun N-terminal protein kinase-3 (JNK-3). Initially 150 000 drug-like compounds from the data base of Life Chemicals have been virtually screened and as a result two novel compound classes of JNK-3 inhibitors have been found. The process of virtual screening included docking and scoring followed by post-docking procedures (rescoring and H-bonding detection between the ligands and key JNK3 residue Met149) and visual inspection. Selected compounds from 2 libraries thus obtained were evaluated for their potency to block JNK 3 activity as ATP competitive inhibitors by means of in vitro kinase assay displaying reasonable inhibiting activity.
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