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SAR analysis of D4R selective antagonists. (A) Chemical structure of the spirocyclic compound 4. (B) Docked pose of compound 4 (green) in D4R. (C) Docked pose of compound 4 (green) in D2R. (D) DFTB3-D3(BJ) interaction energy (kcal/mol) between compound 4 and the central aspartate and TM2/TM3 hydrophobic pocket of D4R (purple) and D2R (blue). Docked poses of compounds (E) 5, (F) 20, and (G) 33.
