Theoretical Determination of the Putative Receptor‐bound Conformations of 5‐HT2 Receptor Agonists

Abstract For a series of compounds with agonistic activity at the 5‐HT 2 receptor a pharmacophoric model was established. It has been shown by means of conformational analyses and molecular electrostatic potential calculations that the pharmacophores of all active compounds can adopt common positions at the receptorsite. Besides our model offers an explanation for the stereoselectivity of the chiral compounds as well as for the complete loss of activity of a phenylethylamine compound containing an α,α‐dimethyl sidechain.