Table 3.
| Identifier | Trivial name | 6WQF ΔGbind [kcal/mol] |
6LU7 ΔGbind [kcal/mol] |
6WZU ΔGbind [kcal/mol] |
7CMD ΔGbind [kcal/mol] |
Reference |
|---|---|---|---|---|---|---|
| 146131763 | - b | -9.41 | -8.41 | -7.39 | -7.89 | [11] |
| CP02 a | - b | -10.54 | -9.06 | -7.52 | -8.29 | |
| CP03 a | - b | -11.31 | -9.62 | -8.13 | -9.16 | |
| 5,750,099 | - b | -11.67 | -10.06 | -8.15 | -8.80 | |
| 4,666,447 | - b | -12.09 | -11.47 | -7.31 | -7.92 | |
| CP06 a | - b | -11.50 | -10.89 | -7.73 | -8.29 | |
| CP07 a | - b | -8.96 | -8.03 | -6.84 | -9.16 | |
| CP08 a | - b | -11.36 | -10.00 | -7.89 | -8.44 | |
| CP09 a | - b | -9.13 | -8.17 | -6.78 | -8.46 | |
| CP10 a | - b | -10.06 | -9.18 | -7.38 | -8.95 | |
| CP11 a | - b | -10.85 | -9.08 | -7.45 | -8.38 | |
| 439533 | (-)-Taxifolin | -9.34 | -8.75 | -6.35 | -7.44 | |
| 4463 | Nevirapine | -7.91 | -7.25 | -6.17 | -6.26 | [13] |
| 5361 | Suramine | -13.36 | -15.53 | -18.92 | -13.74 | |
| 64143 | Nelfinavir | -13.02 | -14.43 | -7.67 | -9.72 | |
| 64993 | 6-Hept | -9.64 | -8.96 | -7.73 | -7.42 | |
| 65015 | Plerixafor | -10.64 | -11.23 | -6.85 | -7.29 | |
| 65355 | Stavudine Triphosphate | -9.73 | -8.38 | -11.40 | -9.25 | |
| 3010818 | Telaprevir | -14.08 | -13.44 | -9.99 | -8.90 | |
| 25151504 | Cobicistat | -13.54 | -14.66 | -9.93 | -8.94 | |
| 49773361 | Beclabuvir | -12.71 | -12.85 | -7.39 | -8.91 | |
| 35314 | O-Methyl-Dcba | -7.40 | -6.86 | -6.88 | -6.98 | [16] |
| 107771 | Pyronaridine | -13.92 | -13.60 | -8.99 | -9.89 | |
| 148124 | Docetaxel | -15.12 | -14.00 | -10.39 | -8.36 | |
| 5330286 | Palbociclib | -12.36 | -12.23 | -9.29 | -9.47 | |
| 9854073 | Cabazitaxel | -14.85 | -14.87 | -9.77 | -9.76 | |
| 24873435 | Simeprevir c | -15.70 | -12.67 | -9.88 | -8.88 | |
| 49806720 | Alectinib | -11.66 | -10.42 | -8.24 | -10.18 | |
| 10621 | Hesperidin | -14.04 | -12.66 | -9.38 | -8.76 | [17] |
| 5280746 | Apiin | -14.15 | -13.28 | -10.41 | -9.01 | |
| 5280805 | Rutin | -14.43 | -13.71 | -9.26 | -8.67 | |
| 5281613 | Diosmin | -13.88 | -13.48 | -9.00 | -8.94 | |
| 5281672 | Myricetin | -11.32 | -10.17 | -7.31 | -8.44 | |
| 6441419 | Diacetylcurcumin | -12.92 | -12.30 | -9.98 | -11.38 | |
| 101502236 | - b | -12.38 | -11.39 | -9.68 | -10.53 | |
| 101526067 | - b | -12.68 | -12.12 | -9.67 | -10.54 | |
| 92727 | Lopinavir | -14.26 | -15.02 | -8.81 | -9.37 | [21] |
| 123794 | CGP42112A | -11.95 | -10.25 | -7.28 | -7.89 | |
| 392622 | Ritonavir | -12.76 | -13.17 | -9.35 | -9.81 | |
| 667492 | Marboran/Methisazone | -7.97 | -7.27 | -7.77 | -7.39 | |
| 5362440 | Indinavir | -15.66 | -14.78 | -9.75 | -8.65 | |
| 5702678 | Ferristatin II | -11.74 | -10.68 | -10.25 | -9.25 | |
| 45110509 | Paritaprevir | -14.36 | -14.27 | -9.17 | -10.28 | |
| 71661251 | Elbasvir | -12.42 | -9.26 | -7.05 | -8.63 | |
| 137967122 | Asunaprevir | -11.99 | -12.5 | -7.61 | -9.47 |