SMILES:
CC(=CCCC(=CC#N)C)C
Aroma Description:
aldehydic, citrus, lemon, metallic1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR2W3 | - | 10 4 | lemon, citrus | |
| OR52D1 | - | 3.9594 2 | anise, cheesy, orange, sweet, dairy, sour, rancid, waxy, tart, sharp | |
| OR1G1 | - | 0.9645 2 | waxy, tart, orange, sweet, aldehydic, fresh, citrus, clean, medicinal, anise | |
| OR1A1 | - | 0 3 | ||
| OR1A2 | - | 0 3 |
SMILES:
CC(=CCCC(=CC#N)C)C
Aroma Description:
aldehydic, citrus, lemon, metallic
| 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.) Guenhael Sanz, Claire Schlegel, Jean-Claude Pernollet and Loic Briand Comparison of Odorant Specificity of Two Human Olfactory Receptors from Different Phylogenetic Classes and Evidence for Antagonism Chemical Senses vol. 30 no. 1 (2005) doi:10.1093/chemse/bji002
3.) Schmiedeberg K, Shirokova E, Weber HP, Schilling B, Meyerhof W, Krautwurst D. Structural determinants of odorant recognition by the human olfactory receptors OR1A1 and OR1A2. J Struct Biol. 2007 Sep;159(3):400-12. doi: 10.1016/j.jsb.2007.04.013. Epub 2007 May 25. PMID: 17601748.
4.) Huang, J., Lam, H., Koziol-White, C., Limjunyawong, N., Kim, D., Kim, N., ... & An, S. S. (2020). The odorant receptor OR2W3 on airway smooth muscle evokes bronchodilation via a cooperative chemosensory tradeoff between TMEM16A and CFTR. Proceedings of the National Academy of Sciences, 117(45), 28485-28495.