Table 6.
The binding inhibition constants (Ki) for TMD2 binding using the radio labeled ligand, perillartine and the scoring energy (UCav, BE, SolvE) from the docking study
| Ligand | Ki (mM) | UCav | BE | SolvE |
|---|---|---|---|---|
| RebB | N.A. | –102.55 | –179.98 | –27.33 |
| RebC | Ambiguous | –96.95 | –143.56 | –52.28 |
| NHDC | 293.7 | –92.24 | –131.81 | –83.08 |
| RebM | Ambiguous | –90.03 | –180.89 | –96.04 |
| RebA | N.A. | –70.92 | –122.32 | –56.96 |
| S819 | Ambiguous | –44.73 | –64.23 | –47.13 |
| AceK | 142 | –31.64 | –37.94 | –21.55 |
| Amiloride | Ambiguous | –27.50 | –57.20 | –47.35 |
N.A. not available.
The ligands are ordered by Ucav E. Disagreement with experiment is displayed in italics.