| Compound ID | EDJ-MED-cc48ee33-5 |
| ΔG / kcal M-1 | −9.4 ± 0.1 |
| pIC50 | 6.83 ± 0.10 |
| ΔG / kcal M-1 | −8.69 ± 0.02 |
| pIC50 | 6.33 ± 0.01 |
| IC50 / µM | 0.464 ± 0.464 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN204 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-cc48ee33-5_1 |
|
−0.3 ± 0.1 |
|
|
|
|||
