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. Author manuscript; available in PMC: 2020 Nov 3.
Published in final edited form as: J Med Chem. 2018 May 10;61(10):4370–4385. doi: 10.1021/acs.jmedchem.7b01820

Figure 2.

Figure 2.

Docked poses for the compounds in Table 1 (2–18) in hCB1 (PDB ID: 5TGZ). (A) Compounds from Table 1 in their lowest-MMGBSA docked poses showing a common binding mode regarding the diphenyl purines. The alternately substituted piperazine substituents interact with the residues at the top of the helical bundle and can extend into the solvent-accessible loop domain. (B) Docked poses of the Table 1 compounds with the protein environment hidden, emphasizing the alternately substituted piperazine region.