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Evaluation and comparison of 3D-QSAR CoMSIA models for CDK1, CDK5, and GSK-3 inhibition by paullones

Archive ouverte | Kunick, C. | CCSD

With a view to the rational design of selective GSK-3beta inhibitors, 3D-QSAR CoMSIA models were developed for the inhibition of the three serine/threonine kinases CDK1/cyclin B, CDK5/p25, and GSK-3beta by compounds from the paull...

Structure-aided optimization of kinase inhibitors derived from alsterpaullone

Archive ouverte | Kunick, C. | CCSD

In order to perform computer-aided design of novel alsterpaullone derivatives, the vicinity of the entrance to the ATP-binding site was scanned for areas that could be useful as anchoring points for additional protein-ligand inter...

1-Azakenpaullone is a selective inhibitor of glycogen synthase kinase-3 beta

Archive ouverte | Kunick, C. | CCSD

Kenpaullone derivatives with a modified parent ring system were synthesized in order to develop kinase inhibitors with enhanced selectivity. Among the novel structures, 1-azakenpaullone was found to act as a selective GSK-3beta ve...

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