Table 1 Docking scores of top-scored compounds retrieved from LBVS, against target protein CDK6 (PDB ID: 6OQO).
From: Molecular docking and dynamics reveal novel CDK6 inhibitors for targeted glioblastoma therapy
Target protein CDK6 (PDB ID: 6OQO) | |||
|---|---|---|---|
Compounds | Docking scores (Kcal/mol) | Compounds | Docking Scores (Kcal/mol) |
CCL | – 11.174 | 51 | – 12.026 |
21 | – 12.811 | 72 | – 11.907 |
69 | – 12.776 | 88 | – 11.794 |
34 | – 12.553 | 48 | – 11.791 |
57 | – 12.517 | 98 | – 11.76 |
93 | – 12.509 | 30 | – 11.703 |
54 | – 12.487 | 9 | – 11.696 |
42 | – 12.463 | 107 | – 11.657 |
91 | – 12.385 | 28 | – 11.636 |
59 | – 12.312 | 105 | – 11.631 |
41 | – 12.299 | 17 | – 11.605 |
83 | – 12.264 | 6 | – 11.556 |
44 | – 12.26 | 38 | – 11.545 |
77 | – 12.216 | 31 | – 11.505 |
56 | – 12.196 | 102 | – 11.437 |
103 | – 12.192 | 63 | – 11.43 |
89 | – 12.188 | 20 | -11.419 |
65 | – 12.173 | 18 | – 11.417 |
64 | – 12.151 | 108 | – 11.403 |
50 | – 12.109 | 52 | – 11.331 |
15 | – 12.1 | 80 | – 11.237 |
100 | – 12.061 | 75 | – 11.214 |
45 | – 12.038 | 23 | – 11.208 |
58 | – 12.035 | 36 | – 11.197 |
62 | – 12.035 | ||
