Journal
BIOORGANIC & MEDICINAL CHEMISTRY
Volume 22, Issue 1, Pages 95-104Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmc.2013.11.049
Keywords
Sodium channel; CoMFA model; Nanomolar ligands
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A comprehensive comparative molecular field analysis (CoMFA) model for the binding of ligands to the neuronal voltage-gated sodium channel was generated based on 67 diverse compounds. Earlier published CoMFA models for this target provided mu M ligands, but the improved model described here provided structurally novel compounds with low nM IC50. For example, new compounds 94 and 95 had IC50 values of 129 and 119 nM, respectively. (C) 2013 Elsevier Ltd. All rights reserved.
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