SMILES:
CC1=CN=CC(=N1)C
Aroma Description:
ethereal, cocoa, nutty, roasted, meaty, roasted_meaty, beefy, brown, coffee, buttermilk1
SMILES:
CC1=CN=CC(=N1)C
Aroma Description:
ethereal, cocoa, nutty, roasted, meaty, roasted_meaty, beefy, brown, coffee, buttermilk
| 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.) Alessandro Nicoli, Franziska Haag, Patrick Marcinek, Ruiming He, Johanna Kreißl, Jörg Stein, Alessandro Marchetto, Andreas Dunkel, Thomas Hofmann, Dietmar Krautwurst, Antonella Di Pizio Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K1. bioRxiv 2022.06.01.494157; doi: https://doi.org/10.1101/2022.06.01.494157
3.) 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.
4.) Aya Kato, Naoko Saito, Michiaki Inoue, Kayoko Nomizu (2015) Method of identifying an agent for inhibiting odor of pyrazine derivatives US9057090B2