Lindvall, Mika and McBride, Christopher and Mckenna, Maureen and Gesner, Thomas and Yabannavar, Asha and Wong, Kent and Lin, Song and Walter, Annette and Shafer, Cynthia (2011) 3D Pharmacophore Model-Assisted Discovery of Novel CDC7 Inhibitors. Medicinal Chemistry Letters, 2 (11). pp. 720-723. ISSN 1948-5875

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, easily synthesized from commercially available materials. 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.

Item Type:	Article
Additional Information:	archiving not formally supported by this publisher
Keywords:	CDC7, kinase, pharmacophore model, CADD
Date Deposited:	13 Oct 2015 13:15
Last Modified:	13 Oct 2015 13:15
URI:	https://oak.novartis.com/id/eprint/4227