A CoMFA investigation of sigma receptor binding affinity: Reexamination of a spurious sigma ligand

Abstract A comparative molecular field analysis (CoMFA) investigation was conducted on the binding of 64 compounds to σ 1 receptors. Although CoMFA accurately predicted the binding affinities of the 64 compounds in the final set ( R 2 = 0.989 ), it was unable to predict the high affinity of the previously reported bridged σ ligand SC-50691. SC-50691, and its endo and exo isomers were synthesized and found to bind with much lower affinity than was previously reported.

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