3D Pharmacophore Model-Assisted Discovery of Novel CDC7 Inhibitors
ACS Medicinal Chemistry Letters2011Vol. 2(10), pp. 720–723
Citations Over TimeTop 24% of 2011 papers
Mika Lindvall, Christopher M. McBride, Maureen McKenna, Thomas G. Gesner, Asha Yabannavar, Kent Wong, Song Lin, Annette O. Walter, Cynthia M. Shafer
Abstract
A ligand-based 3D pharmacophore model for serine/threonine kinase CDC7 inhibition was created and successfully applied in the discovery of novel 2-(heteroaryl)-6,7-dihydrothieno[3,2-c]pyridin-4(5H)-ones. The pharmacophore model provided a hypothesis for lead generation missed by docking to a homology model. Medicinal chemistry exploration of the series revealed clear structure-activity relationships consistent with the pharmacophore model and pointed to further optimization opportunities.
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