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. Author manuscript; available in PMC: 2014 Sep 12.
Published in final edited form as: J Med Chem. 2013 Aug 14;56(17):6593–6612. doi: 10.1021/jm400070u

Figure 4.

Figure 4

This figure illustrates the final Compound 3/CB2 R complex. Compound 3 has a pyrrole central ring instead of a pyrazole so it has extra steric bulk where the N is substituted with CH moiety. The view is from the lipid bilayer, with TMH6 and TMH7 closest to the viewer. Here the amide group of 3 forms a hydrogen bond with D275 (orange). Residues displayed in orange are those for which the ligand interaction energy exceeded −3.50 kcal/mol (i.e., Int E<−3.50 kcal/mol). Additional interactions are present in the docked complex. Details of all interactions are provided in Tables S3 in Supporting Information.