Table 1.
Docked interaction analysis of AKT inhibitors screened into mTOR
| BindingDBReactan t_set_id | pIC50 | Weight | Predicted mTOR pIC50 | Number of H bonds | Active site residues and bond length in Å | Affinity [–kcal/mol] |
|---|---|---|---|---|---|---|
| 44988 | 8.397 | 559.701 | 9.749 | 4 | 3.4–3.4 Y2226/3.1 W2239/3.2 K2171 | 9.8 |
| 329800 | 8.167 | 529.586 | 9.533 | 2 | 3.3 E2190/3.5 D2357 | 8.4 |
| 329813 | 8.102 | 503.547 | 9.429 | 2 | 3.0 S2165/3.2 Q2166 | 8.3 |
| 329826 | 8.397 | 547.601 | 9.544 | 2 | 3.0 S2165/3.1 Q2166 | 8.2 |
| 329831 | 8.318 | 517.575 | 9.637 | 3 | 3.3 S2165/2.9 Q2166/3.6 E2190 | 8.7 |
| 329838 | 8.161 | 555.583 | 9.407 | 5 | 3.3 R2348/3.3–3.4 D2252/3.4–3.2 R2251 | 8.9 |
| 329842 | 8.387 | 533.573 | 9.410 | 2 | 3.4 D2357/3.1 T2245 | 8.2 |
| 329843 | 8.180 | 587.544 | 9.700 | 2 | 3.5 D2357/3.3 N2343 | 8.1 |
| 329866 | 8.657 | 551.414 | 9.718 | 2 | 3.3 Q2167/3.4 V2240 | 8.4 |
| 329867 | 8.552 | 587.875 | 9.941 | 2 | 3.3 V2240/3.2 R2251 | 8.0 |
| 329879 | 8.180 | 477.509 | 9.441 | 3 | 3.3 S2342/3.4 R2251/3.3 V2240 | 8.3 |
| 329906 | 8.823 | 525.377 | 9.853 | 2 | 3.4 V2240/3.3 Q2166 | 8.3 |
| 329911 | 8.677 | 474.535 | 9.407 | 2 | 3.4 G2238/3.0 R2251 | 7.6 |
| 329912 | 8.853 | 480.925 | 9.418 | 2 | 3.4 V2240/3.3 Q2167 | 8.2 |
| 329913 | 8.443 | 506.963 | 9.391 | 2 | 3.4 V2240/3.3 Q2167 | 8.2 |
| 329948 | 8.119 | 531.601 | 9.700 | 2 | 3.1 S2165/3.3 Q2166 | 8.3 |
| 329949 | 8.657 | 537.992 | 9.718 | 2 | 3.2 S2165/3.2 Q2166 | 8.4 |
| 329950 | 8.522 | 536.002 | 9.742 | 3 | 2.8 V2240/3.3 Q2167/3.1 S2165 | 9.0 |
| 329958 | 9 | 523.966 | 9.568 | 2 | 3.2 Q2167/3.2 S2165 | 8.6 |
| 329959 | 8.638 | 583.609 | 9.471 | 2 | 3.3 Q2165/3.1 S2165 | 9.6 |
| 329960 | 8.376 | 515.558 | 9.385 | 2 | 3.4 S2342/3.4 T2245 | 9.1 |
| 329966 | 8.769 | 532.437 | 9.531 | 2 | 3.1 Q2167/3.2 S2165 | 8.7 |
| 329967 | 8.537 | 514.446 | 9.413 | 2 | 3.2 Q2167/3.1 S2165 | 8.3 |
| 329968 | 8.229 | 514.446 | 9.413 | 2 | 3.1 Q2167/3.3 S2165 | 8.5 |
| 329970 | 8.387 | 517.575 | 9.553 | 2 | 3.4 S2165/3.4 D2243 | 8.4 |
| 330002 | 8.309 | 524.088 | 9.516 | 2 | 3.2 S2165/3.1 Q2167 | 8.1 |
| 330007 | 8.376 | 564.453 | 9.957 | 2 | 3.4 S2165/3.3 D2243 | 8.4 |
| 330008 | 8.744 | 548.891 | 9.697 | 2 | 3.2 S2165/3.1 Q2167 | 8.6 |
| 330020 | 8.136 | 543.612 | 9.834 | 1 | 3.2 R2251 | 8.7 |
| 330052 | 8.638 | 542.584 | 9.491 | 2 | 3.0–3.0 T2245 | 9.3 |
| 330121 | 9.096 | 542.584 | 9.438 | 2 | 3.3 R2252/3.3 R2349 | 9.5 |
| 50152163 | 9 | 461.428 | 9.835 | 3 | 3.5–3.1 R2251/3.2 D2252 | 7.9 |
| 50152170 | 8.522 | 523.377 | 9.446 | 2 | 3.2 R2251/3.4 E2190 | 8.0 |
| 50197665 | 8.301 | 466.540 | 9.440 | 1 | 2.9 Y2225 | 9.5 |
| 50212679 | 8.221 | 466.540 | 9.440 | 1 | 3.1 S2165 | 8.5 |
| 50414691 | 8.337 | 466.540 | 9.440 | 1 | 3.0 Y2225 | 9.5 |
| 50426806 | 8.920 | 466.540 | 9.440 | 2 | 3.6 G2236/3.4 T2245 | 8.8 |
| 50453767 | 9 | 461.428 | 9.835 | 2 | 3.3 D2252/3.5 R2251 | 7.8 |
| 50453775 | 8.698 | 523.377 | 9.360 | 2 | 3.5 R2251/3.4 D2252 | 8.0 |
| 51061496 | 8.283 | 429.452 | 9.466 | 5 | 3.1 Q2167/3.1 S2165/2.8 E2190/3.2 D2357/2.9 V2240 | 9.7 |
| AZD8055 | 9.096 | 465.5 | ****** | 3 | 3.1 V2240/2.8 S2165/2.9 Q2167 | 7.8 |
| XL388 | 8.004 | 455.5 | ****** | 4 | 3.0 Q2167/3.3 D2357/3.2 Y2225/2.5 D2195 | 8.6 |
Docking (affinity) scores of AKT inhibitors in the catalytic site of mTOR were set between –7.6 and –9.8 kcal/mol. AZ8055 and XL388 (mTOR reference inhibitors) showed scores of –7.8 and –8.6 kcal/mol.