Table 3.
Docking analysis results of 6a-f. ΔGb: Estimated free energy of binding of the best conformer in cluster, ΔGb (mean): Average of estimated free energy of binding of all conformers in cluster, Ki (mean): estimated inhibition constant that has been calculated from ΔGb (mean)
| Compd. | Cluster no. | Number of conformers in cluster | ΔGb (Kcal/mol) |
ΔGb (mean) (Kcal/mol) |
-Log Ki (mean) |
|---|---|---|---|---|---|
| 6a | 3 | 23 | -8.47 | -7.81 ± 1.4 | 5.735 |
| 6b | 3 | 15 | -9.03 | -8.23 ± 1.6 | 6.043 |
| 6c | 2 | 17 | -9.86 | -9.09 ± 1.5 | 6.674 |
| 6d | 2 | 12 | -10.45 | -9.50 ± 1.7 | 6.976 |
| 6f | 1 | 16 | -12.69 | -11.54 ± 1.9 | 8.473 |