| Compound ID | EDJ-MED-976a33d5-2 |
| ΔG / kcal M-1 | −7.5 ± 0.2 |
| pIC50 | 5.5 ± 0.1 |
| ΔG / kcal M-1 | −9.03 ± 0.03 |
| pIC50 | 6.58 ± 0.02 |
| IC50 / µM | 0.265 ± 0.265 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN881 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-976a33d5-2_1 |
|
1.5 ± 0.2 |
|
|
|
|||
