A Prospective Cross-Screening Study on G-Protein-Coupled Receptors: Lessons Learned in Virtual Compound Library Design was written by Sanders, Marijn P. A.;Roumen, Luc;van der Horst, Eelke;Lane, J. Robert;Vischer, Henry F.;van Offenbeek, Jody;de Vries, Henk;Verhoeven, Stefan;Chow, Ken Y.;Verkaar, Folkert;Beukers, Margot W.;McGuire, Ross;Leurs, Rob;Ijzerman, Adriaan P.;de Vlieg, Jacob;de Esch, Iwan J. P.;Zaman, Guido J. R.;Klomp, Jan P. G.;Bender, Andreas;de Graaf, Chris. And the article was included in Journal of Medicinal Chemistry in 2012.Recommanded Product: 101018-70-6 The following contents are mentioned in the article:
We present the systematic prospective evaluation of a protein-based and a ligand-based virtual screening platform against a set of three G-protein-coupled receptors (GPCRs): the 尾-2 adrenoreceptor (ADRB2), the adenosine A2A receptor (AA2AR), and the sphingosine 1-phosphate receptor (S1PR1). Novel bioactive compounds were identified using a consensus scoring procedure combining ligand-based (frequent substructure ranking) and structure-based (Snooker) tools, and all 900 selected compounds were screened against all three receptors. A striking number of ligands showed affinity/activity for GPCRs other than the intended target, which could be partly attributed to the fuzziness and overlap of protein-based pharmacophore models. Surprisingly, the phosphodiesterase 5 (PDE5) inhibitor sildenafil was found to possess submicromolar affinity for AA2AR. Overall, this is one of the first published prospective chemogenomics studies that demonstrate the identification of novel cross-pharmacol. between unrelated protein targets. The lessons learned from this study can be used to guide future virtual ligand design efforts. This study involved multiple reactions and reactants, such as 4-((Dimethylamino)methyl)-2-methyl-1H-benzo[d]imidazol-5-ol (cas: 101018-70-6Recommanded Product: 101018-70-6).
4-((Dimethylamino)methyl)-2-methyl-1H-benzo[d]imidazol-5-ol (cas: 101018-70-6) belongs to imidazole derivatives. The solubility of imidazoles in ethers is lower than that in alcohols and decreases with increasing chain length of the ethers . In contrast, the solubility of benzimidazoles in alcohols (C3鈥揅6) is higher than in water and generally decreases with a This ring system is present in important biological building blocks, such as histidine and the related hormone histamine.Recommanded Product: 101018-70-6
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem