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. 2021 Jul 16;60(33):18022–18030. doi: 10.1002/anie.202101478

Figure 1.

Figure 1

Design of virtual chemical library. a) Sequence alignment of the orthosteric binding sites of the A2AAR and D2R. Only one out of 12 residues (marked yellow) is the same in both pockets. b) A virtual chemical library was constructed guided by the receptor binding sites. Compounds were designed to target both the orthosteric binding pocket (OBP) and a secondary binding pocket (SBP). Key binding site residues are shown as circles (negatively charged Glu169 and Asp114 in red, and Asn253 in yellow). c) An N‐methyl‐2‐aminoindane (1) scaffold was used as the core fragment of the virtual library, which was connected to building blocks using two reactions (amide coupling and Buchwald‐Hartwig amination).