SMILES:
CC1=C(N=C(C(=N1)C)C)C
Aroma Description:
nutty, musty, chocolate, coffee, cocoa, brown, lard, burnt1
SMILES:
CC1=C(N=C(C(=N1)C)C)C
Aroma Description:
nutty, musty, chocolate, coffee, cocoa, brown, lard, burnt
| Receptor | Dock Score | Affinity | A100 | 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.
A100: A measure of the degree of activation of the receptor. See
Ibrahim et al (2019).
1.) The Good Scents Company
2.) 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.