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3D Pharmacophore Model-Assisted Discovery of Novel CDC7 Inhibitors

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

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