Synthesis and Nicotinic Receptor Activity of Chemical Space Analogues of N-(3 R)-1-Azabicyclo [2.2. 2] oct-3-yl-4-chlorobenzamide (PNU-282,987) and 1, 4- …

L Bréthous, N Garcia-Delgado, J Schwartz…

Index: Brethous, Lise; Garcia-Delgado, Noemi; Schwartz, Julian; Bertrand, Sonia; Bertrand, Daniel; Reymond, Jean-Louis Journal of Medicinal Chemistry, 2012 , vol. 55, # 10 p. 4605 - 4618

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Citation Number: 20

Abstract

The Chemical Universe Generated Databases up to 11 atoms of CNOF (GDB-11) and up to 13 atoms of CNOClS (GDB-13) were used to enumerate analogues of the diamine part of two known α7 nicotinic receptor agonists and construct libraries of virtual analogues of these drugs. The libraries were scored using structure-based (docking to the nicotine binding site of the acetylcholine binding protein 1uw6. pdb) or ligand-based (similarity to the parent ...