SMILES:
COC1=C(C=C(C=C1Cl)Cl)Cl
Aroma Description:
cork_taint1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR3A1 | - | 10 2 | cork_taint | |
| OR3A4 | - | 2 4 | green_pea, earthy, musty | |
| OR4E2 | - | 1.9231 3 | solvent, cork_taint, storax, cortex, pear, foliage, ethereal, banana | |
| OR52B4 | - | 1.9231 3 | cork_taint, greasy, sandalwood, buttery | |
| OR5I1 | - | 0 3 | ||
| OR51S1 | - | 0 4 |
SMILES:
COC1=C(C=C(C=C1Cl)Cl)Cl
Aroma Description:
cork_taint
| 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.
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2.) Silva Teixeira CS, Silva Ferreira AC, Cerqueira NM. Studying Haloanisoles Interaction with Olfactory Receptors. ACS Chem Neurosci. 2016 Jul 20;7(7):870-85. doi: 10.1021/acschemneuro.5b00335. Epub 2016 May 9. PMID: 27092849.
3.) Ashti Baghaei, K. (2015). Large scale analysis of olfactory receptors with highly genetically variations in relation with specific anosmia (Doctoral dissertation, Bochum, Ruhr-Universität Bochum, Diss., 2013).
4.) Son, M., D. G. Cho, J. H. Lim, J. Park, S. Hong, H. J. Ko, and Park, T. H. (2015) Real-time monitoring of geosmin and 2- methylisoborneol, representative odor compounds in water pollution using bioelectronic nose with human-like performance, Biosens. Bioelectron., 74: 199–206.