SMILES:
CC1=CC(=C(N=C1)C)C
Aroma Description:
SMILES:
CC1=CC(=C(N=C1)C)C
Aroma Description:
| 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.) Chatelain P., Wilkin F., Veithen A., Philippeau M., Noiset O., Quesnel Y. Sensorial Chemistry: Functional characterization and structure-activity relationship understanding of OR5K1 and OR2AG1 allow to design and synthetize new selective compounds. Chem. Senses. 2017;42:e28.
2.) Françoise, W., Philippeau, M., Veithen, A., Chatelain, P., & Quesnel, Y. (2016, May). Functional characterization of human olfactory receptors responding to pyrazine odorants. In CHEMICAL SENSES (Vol. 41, No. 4, pp. 433-434). GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND: OXFORD UNIV PRESS.