TABLE 3.
Energy of conformer values of docked substrates to S1P1.
| Lowest calculated energy | |
| Compound | of conformer (kcal/mol) |
| FTY720-(R)-phosphate | –384.8 |
| FTY720-(S)-phosphate | –383.3 |
| FTY720-(R)-regioisomer-phosphate | –365.7 |
| FTY720-(S)-regioisomer-phosphate | –363.1 |
| S1P | –351.7 |
| FTY720-(S)-phosphonate | –339.9 |
| FTY720-(R)-phosphonate | –338.6 |
| ML056 (W146) | –331 |
| FTY720-(R)-enephosphonate | –317.1 |
| FTY720-(S)-enephosphonate | –314.3 |
| (S)-ML056 | –266.2 |
| FTY720 (unphosphorylated) | –13.5 |
| FTY720-(R)-regioisomer (unphosphorylated) | –1.9 |
| FTY720-(S)-regioisomer (unphosphorylated) | –0.8 |