TABLE 6.
molecular docking of 1, 2, 5-Oxadiazoles (from virtual screening of Namiki-shoji small molecule library with SENP2, Kumar, et al.) with IC50 < 10µM with SENP2.
| Number | Name | IC50 (µM) | Lowest binding free energy (kcal/mol) |
|---|---|---|---|
| 1 | 52 | 6.8 | −6.68 |
| 2 | 59 | 7.6 | −5.99 |
| 3 | 68 | 8.7 | −5.83 |
| 4 | 69 | 5.9 | −5.54 |
| 5 | 78 | 9.4 | −4.83 |
| 6 | 91 | 7.7 | −5.51 |
| 7 | 98 | 7.8 | −5.39 |
| 8 | 101 | 7.5 | −5.44 |
| 9 | 102 | 6.3 | −5.22 |
| 10 | 106 | 8.2 | −5.64 |
| 11 | 107 | 6.3 | −5.63 |
| 12 | 108 | 6.2 | −5.68 |
| 13 | 109 | 9.0 | −5.44 |
| 14 | 111 | 7.0 | −5.68 |
| 15 | 115 | 4.5 | −4.02 |
| 16 | 117 | 3.7 | −5.20 |
| 17 | 118 | 6.8 | −5.25 |
| 18 | 119 | 6.3 | −10.57 |
| 19 | 120 | 5.0 | −5.06 |
| 20 | 121 | 4.4 | −5.12 |
| 21 | 122 | 4.0 | −5.24 |
| 22 | 123 | 5.2 | −4.53 |
| 23 | 124 | 5.9 | +1.07 |