Tuccinardi, Tiziano published the artcileCannabinoid CB2/CB1 Selectivity. Receptor Modeling and Automated Docking Analysis, Computed Properties of 2854-32-2, the publication is Journal of Medicinal Chemistry (2006), 49(3), 984-994, database is CAplus and MEDLINE.
Three-dimensional models of the CB1 and CB2 cannabinoid receptors were constructed by a mol. modeling procedure, using the x-ray structure of bovine rhodopsin as the initial template, and taking into account the available site-directed mutagenesis data. The cannabinoid system was studied by docking techniques. An anal. of the interaction of WIN55212-2 with both receptors showed that CB2/CB1 selectivity is mainly determined by the interaction in the CB2 with the nonconserved residues S3.31 and F5.46, whose importance was suggested by site-directed mutagenesis data. The authors also carried out an automated docking of several ligands into the CB2 model, using the AUTODOCK 3.0 program; the good correlation obtained between the estimated free energy binding and the exptl. binding data confirmed the authors binding hypothesis and the reliability of the model.
Journal of Medicinal Chemistry published new progress about 2854-32-2. 2854-32-2 belongs to indole-building-block, auxiliary class GPCR/G Protein,Cannabinoid Receptor, name is 2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethanone, and the molecular formula is C12H14BNO2, Computed Properties of 2854-32-2.
Referemce:
https://www.nature.com/articles/s41429-020-0333-2,
Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles