Table 2 Name, binging score and contributions of interaction energies to the binding affinity
From: A theoretical insight in interactions of some chemical compounds as mTOR inhibitors
Name | CAS No | Score (kcal/mol /mol) | Nflex | Hbond | Hphob | Vwlnt | Eintl | Dsolv | SolEl | mfScore |
|---|---|---|---|---|---|---|---|---|---|---|
X6K | − 37.862 | 0 | − 5.113 | − 7.187 | − 31.281 | 3.142 | 12.023 | 3.284 | − 165.733 | |
PI-103 | 371935-74-9 | − 34.361 | 0 | − 4.677 | − 7.408 | − 30.102 | 2.951 | 12.542 | 4.743 | − 159.424 |
GSK1059615 | 958852-01-2 | − 33.574 | 0 | − 5.670 | − 5.914 | − 30.258 | 8.390 | 12.201 | 8.850 | − 132.520 |
Palomid 529 | 914913-88-5 | − 36.751 | 4 | − 6.412 | − 8.618 | − 32.604 | 9.630 | 14.586 | 6.835 | − 110.552 |
Torkinib (PP242) | 1092351-67-1 | − 31.330 | 1 | − 7.059 | − 6.368 | − 28.849 | 4.308 | 16.633 | 9.953 | − 135.032 |
Chrysophanic acid (Chrysophanol) | 481-74-3 | − 34.447 | 0 | − 6.098 | − 4.899 | − 28.956 | 0.617 | 8.957 | 9.851 | − 96.226 |
OSI-027 | 936890-98-1 | − 35.121 | 3 | − 6.732 | − 7.266 | − 33.715 | 8.355 | 18.261 | 7.572 | − 151.135 |
PP-121 | 1092788-83-4 | − 33.602 | 1 | − 7.297 | − 6.372 | − 27.813 | 6.796 | 14.258 | 8.559 | − 141.058 |
CH5132799 | 1007207-67-1 | − 31.286 | 1 | − 4.110 | − 7.006 | − 31.648 | 5.898 | 13.459 | 7.212 | − 150.136 |
INK 128 (MLN0128) | 1224844-38-5 | − 30.828 | 1 | − 7.551 | − 5.755 | − 26.544 | 6.389 | 17.407 | 7.608 | − 125.611 |
PF-04691502 | 1013101-36-4 | − 39.261 | 5 | − 8.326 | − 8.325 | − 36.377 | 16.339 | 18.901 | 9.972 | − 156.649 |
Torin 2 | 1223001-51-1 | − 34.794 | 1 | − 2.910 | − 7.662 | − 36.370 | 7.496 | 10.956 | 7.964 | − 179.998 |
GDC-0349 | 1207360-89-1 | − 32.260 | 4 | − 4.017 | − 9.754 | − 38.017 | 6.122 | 16.924 | 11.156 | − 135.825 |
CZC24832 | 1159824-67-5 | − 25.350 | 3 | − 3.811 | − 5.184 | − 30.471 | 2.904 | 14.622 | 8.287 | − 104.365 |