Fragment evolution for GPCRs: the role of secondary binding sites in optimization

Chem Commun (Camb). 2021 Oct 12;57(81):10516-10519. doi: 10.1039/d1cc04636e.

Abstract

We developed a docking-based fragment evolution approach that extends orthosteric fragments towards a less conserved secondary binding pocket of GPCRs. Evaluating 13 000 extensions for the β1- and β2-adrenergic receptors we synthesized and tested 112 bitopic molecules. Our results confirmed the positive contribution of the secondary binding pocket to both potency and selectivity optimizations.