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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 |
| 66 | −8.47 ± 0.05 | 1 |
| 67 | −8.36 ± 0.06 | 1 |
| 68 | −8.41 ± 0.04 | 1 |
| 69 | −8.23 ± 0.05 | 1 |
| 70 | −8.51 ± 0.05 | 1 |
| 71 | −8.21 ± 0.05 | 1 |
| 72 | −8.28 ± 0.05 | 1 |
| 73 | −8.17 ± 0.05 | 1 |
| 74 | −8.69 ± 0.05 | 1 |
| 75 | −8.67 ± 0.05 | 1 |
