Table 1.
List of ligands used for docking simulations with MUP20 and their physico-chemical properties. The molecular mass values, the molecular volumes and the octanol/water partition coefficients (LogP) are reported along with the ZINC accession.
| Physico-chemical properties of selected MUP ligands. | ||||
|---|---|---|---|---|
| Ligand | Molecular mass (a.m.u.) | Molecular Volume (Å3)a | LogPa | ZINC Accession Numberb |
| L-Adrenaline (L-ADR) | 183.20 | 171 | −0.82 | ZINC00039089 |
| Methylnapthalene-1,4-dione (Menadione, MEN) | 172.18 | 155 | 1.91 | ZINC00001677 |
| 2,4-Dimethylphenol (2,4-DMP) | 122.16 | 125 | 2.37 | ZINC01672873 |
| 2-Butyl-1-octanol (OCT) | 186.33 | 222 | 5.36 | ZINC1640892 |
| Linalool (LIN) | 154.25 | 176 | 2.68 | ZINC01529819 |
| 2-Isobutyl-3-methoxypyrazine (PYR) | 166.22 | 168 | 2.11 | ZINC00156517 |
aValues of molecular volume and LogP were determined using the online Molinspiration software version 2011.06 (www.molinspiration.com) and ALGOPS2.1 program71.
bAccession number of the listed molecules in the ZINC data base69.