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. Author manuscript; available in PMC: 2016 Jun 1.
Published in final edited form as: Bioorg Med Chem Lett. 2015 Apr 20;25(11):2275–2279. doi: 10.1016/j.bmcl.2015.04.042

Figure 2.

Figure 2

FragMaps overlaid on the PAM binding site of mGluR5 with ligands A) DFB, B) Compound 1a. Receptor atoms occluding the view of the binding pocket were removed to facilitate visualization. The color for nonpolar (APOLAR), neutral donor (HBDON), neutral acceptor (HBACC), negative acceptor (NEG) and positive donor (POS) FragMaps are green, blue, red, orange and cyan, respectively. APOLAR, HBACC and HBDON FragMaps are set to a cutoff of −0.5 kcal/mol, while NEG and POS are set to −1.2 kcal/mol. Distinct FragMap affinities that overlap with the functional groups of the ligands are indicated by arrows colored the same as the FragMaps. C) Satisfactory correlation was observed between the LGFE and the ΔGbind when ligands 1e, 1f and 2f were not considered in the R2 and PI calculations.