Table 2. The binding strengths of XL765, and compounds 28, 18, 38, 9, 10, 19, and respective native ligand with two cancer signaling proteins are presented with the number of molecular interactions and other scores.
The number of residues participating in non bonding interactions are shown in parentheses. The 'Kd' denotes the dissociation constant.
| Compounds | Rank of compound | Hydrogen bonds | Non-bonding interactions | Dock Score | Binding energy (KCal/Mol) | pKd | |
|---|---|---|---|---|---|---|---|
| PI3K | XL765 | 28(10) | -35.16 | -7.89 | 5.79 | ||
| 28 | 1 | 2 | 37(13) | -48.59 | -9.14 | 6.70 | |
| 18 | 5 | 1 | 45(13) | -45.12 | -8.49 | 6.23 | |
| 38 | 6 | 4 | 37(13) | -42.95 | -9.98 | 7.32 | |
| 9 | 14 | 38(10) | -39.45 | -7.82 | 5.73 | ||
| 10 | 20 | 2 | 52(11) | -34.44 | -8.49 | 6.23 | |
| 19 | 16 | 2 | 24(8) | -38.32 | -7.45 | 5.46 | |
| Native | 3 (3) | 51 (13) | −10.28 | 7.54 | |||
| mTOR | XL765 | 1 | 37(11) | -41.17 | -8.56 | 6.28 | |
| 28 | 5 | 31(11) | -48.32 | -9.16 | 6.71 | ||
| 18 | 7 | 2 | 39(15) | -46.96 | -8.80 | 6.45 | |
| 38 | 12 | 31(10) | -44.91 | -8.82 | 6.47 | ||
| 9 | 9 | 30(10) | -46.26 | -8.23 | 6.03 | ||
| 10 | 11 | 2 | 26(11) | -45.91 | -8.71 | 6.39 | |
| 19 | 16 | 1 | 42(13) | -43.70 | -9.46 | 6.94 | |
| Native | 3 (3) | 46(11) | −8.88 | 6.51 |