SMILES:
CCC(C(C)CO)S
Aroma Description:
onionbrothy, sweaty, leek
| Receptor | Agonist? | Dock Score | Pose1 | LSRB - LSP | Correlated Perceptual Qualities |
|---|
Dock Score: This is a measure of whether the algorithm thinks the odorant is an agonist of the receptor.
Affinity: The binding affinity, in kJ/mol, of the ligand docked in the active or inactive model, whichever is greater.
LSP: Ligand Surface Polarity, i.e. how much of the ligand's surface is hydrophilic.
LSRB: Ligand Surface Receptor Binding, i.e. how much of the ligand's surface interacts with receptor atoms.
1.) The Good Scents Company
2.) leffingwell.com Chirality & Odour Perception
3.) Franziska Noe, Johannes Polster, Christiane Geithe, Matthias Kotthoff, Peter Schieberle, and Dietmar Krautwurst OR2M3: A Highly Specific and Narrowly Tuned Human Odorant Receptor for the Sensitive Detection of Onion Key Food Odorant 3-Mercapto-2-methylpentan-1-ol Chemical Senses, 2017, Vol 42, 195–210 doi:10.1093/chemse/bjw118
4.) Haag, Franziska et al. “Copper-mediated thiol potentiation and mutagenesis-guided modeling suggest a highly conserved copper-binding motif in human OR2M3.” Cellular and molecular life sciences : CMLS vol. 77,11 (2020): 2157-2179. doi:10.1007/s00018-019-03279-y