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Binding affinities and Inhibition constant (T = 298.15 K) of 3D-QSAR designed compounds.
| Compounds | Binding energy (kcal/mol) | Inhibition constant, µM |
|---|---|---|
| Natural substrate | −6.63 ± 0.02 | 14 |
| 58 | −8.28 ± 0.05 | 1 |
| 59 | −8.29 ± 0.05 | 1 |
| 60 | −8.35 ± 0.05 | 1 |
| 61 | −8.24 ± 0.05 | 1 |
| 62 | −8.10 ± 0.06 | 1 |
| 63 | −8.21 ± 0.05 | 1 |
| 64 | −8.08 ± 0.04 | 1 |
| 65 | −7.64 ± 0.05 | 2 |
