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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
  1. Bold values indicate the location of the most active ligand under study
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