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The discovery of the hit compound YX-2102. A Representative scaffolds collected from the natural product-like library. B Structures of YX-2102, XYC-4104, ZZ-4113, and XYC-4106 and their binding affinity (Ki) to CB2R. C Representative MD structure and the binding interaction of YX-2102 with CB2R (blue cartoon and brownish sticks). D Binding free energy decomposition of YX-2102/CB2 system
