Journal
ACS MEDICINAL CHEMISTRY LETTERS
Volume 2, Issue 10, Pages 720-723Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ml200029w
Keywords
CDC7; kinase; pharmacophore model; homology model; lead generation; structure-activity relationship
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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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