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. Author manuscript; available in PMC: 2021 Jul 1.
Published in final edited form as: Cell. 2020 Jan 30;180(4):645–654.e13. doi: 10.1016/j.cell.2020.01.007

Figure 4. Pharmacology and Molecular Docking of the Designed CB2 Agonist and Antagonist.

Figure 4.

(A) Chemical structures of the rationally designed antagonist XIE55 and agonist XIE57.

(B) XIE57 acts as a CB2 agonist while XIE55 behaves as a CB2 antagonist, as determined by cAMP assay. The dose response curves for CP55940, a known agonist, and SR144528, a known inverse agonist, are also shown. CP55940 EC50: 45.5 ± 24 nM, Ki: 1–2 nM; SR144528 EC50: 10.5 ± 4.5 nM, Ki: 0.6 nM; XIE57 EC50: 6.9 ± 2.9 μM, Ki: 639 nM; XIE55 EC50: 1.5 ± 0.4 μM, Ki: 138 nM. Data are presented as mean ± SEM of at least 3 experiments performed in duplicate.

(C) The docking of XIE55 and XIE57 in WIN 55,212–2-bound CB2 structure (WIN 55,212–2 is removed).