Table 4.
Comparison of PI3Kinhibitors studied to XL388
| BindingDBReactant_set_id | Weight | Predicted mTOR pIC50 | HB | AFFINITY [–kcal/mol] | b_rotN | a_acc | a_don | SlogP | TPSA |
|---|---|---|---|---|---|---|---|---|---|
| 228339 | 444.56 | 9.394 | 4 | 8.7 | 7 | 6 | 2 | 1.711 | 123.33 |
| 228340 | 430.532 | 9.234 | 4 | 8.6 | 6 | 6 | 3 | 1.056 | 134.33 |
| 50291199 | 458.449 | 9.818 | 5 | 9.4 | 5 | 6 | 2 | 3.065 | 132.98 |
| 50291211 | 462.941 | 9.649 | 5 | 9.1 | 5 | 6 | 2 | 3.501 | 132.98 |
| 50342300 | 515.951 | 9.305 | 4 | 10.6 | 5 | 6 | 1 | 5.547 | 97.730 |
| 50698327 | 433.418 | 9.483 | 4 | 9.2 | 4 | 7 | 1 | 1.622 | 101.66 |
| 50717323 | 513.646 | 9.261 | 4 | 9.0 | 5 | 8 | 2 | 2.414 | 107.55 |
| 50919348 | 537.547 | 9.879 | 4 | 9.5 | 7 | 7 | 4 | 4.970 | 132.22 |
| 51028203 | 508.006 | 9.655 | 5 | 8.9 | 5 | 8 | 1 | 0.213 | 135.07 |
| 51092393 | 457.461 | 9.596 | 5 | 9.4 | 5 | 5 | 2 | 3.670 | 120.09 |
PI3K inhibitors with better affinity and number of hydrogen bonds than XL388