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| ID | Molecules | Source | Target | PDB ID | Docking score | Binding free energy(kcal/mol) |
| 1 | (3S)-butylphthalide | Homo | NLRP3 | 6NPY | -5.671 | -61.933 |
| 2 | (3S)-butylphthalide | Homo | IL-1B | 5R8M | -5.426 | -33.274 |
| 3 | (3S)-butylphthalide | Homo | Caspase-1 | 2FQQ | -4.232 | -43.720 |
| 4 | (3S)-butylphthalide | Homo | Foxp3 | 4WK8 | -5.0941 | -44.321 |
| 5 | (3S)-butylphthalide | Homo | Ki-67 | 2AFF | -5.256 | -41.565 |
