Table 7.
Sample no. | Ligand | Receptor-ligand complex | Binding affinity (kcal/mol) |
---|---|---|---|
1 | IMPHY002419 | 6LU7_IMPHY002419 | −8.1 |
2 | IMPHY003982 | 6LU7_IMPHY003982 | −4.6 |
3 | IMPHY003992 | 6LU7_IMPHY003992 | −8.6 |
4 | IMPHY005537 | 6LU7_IMPHY005537 | −7.5 |
5 | IMPHY006864 | 6LU7_IMPHY006864 | −8.9 |
6 | IMPHY006904 | 6LU7_IMPHY006904 | −7.5 |
7 | IMPHY011789 | 6LU7_IMPHY011789 | −4.5 |
8 | IMPHY012021 | 6LU7_IMPHY012021 | −5.5 |
9 | IMPHY012061 | 6LU7_IMPHY012061 | −4.3 |
10 | IMPHY012147 | 6LU7_IMPHY012147 | −4.4 |
11 | IMPHY012175 | 6LU7_IMPHY012175 | −4.4 |
12 | IMPHY014836 | 6LU7_IMPHY014836 | −6.6 |
13 | IMPHY014852 | 6LU7_IMPHY014852 | −4.1 |
14 | IMPHY014923 | 6LU7_IMPHY014923 | −4.5 |
15 | Native (N3) | 6LU7_native | −7.9 |
16 | Remdesivir | 6LU7_remdesivir | −7.8 |
Bold value represents the highest affinity relative to the standard compound.