| Compound ID | EDJ-MED-cc48ee33-4 |
| ΔG / kcal M-1 | −6.5 ± 0.2 |
| pIC50 | 4.7 ± 0.1 |
| ΔG / kcal M-1 | −8.46 ± 0.03 |
| pIC50 | 6.17 ± 0.02 |
| IC50 / µM | 0.683 ± 0.683 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN757 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-cc48ee33-4_1 |
|
2.6 ± 0.2 |
|
|
|
|||
