| Compound ID | EDJ-MED-8bb691af-4 |
| ΔG / kcal M-1 | −5.3 ± 0.2 |
| pIC50 | 3.8 ± 0.1 |
| ΔG / kcal M-1 | −9.53 ± 0.01 |
| pIC50 | 6.939 ± 0.008 |
| IC50 / µM | 0.115 ± 0.115 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN556 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-4_2 |
|
3.5 ± 0.2 |
|
|
|
|||
| RUN558 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-4_1 |
|
4.4 ± 0.3 |
|
|
|
|||
