| Compound ID | EDJ-MED-159244ea-2 |
| ΔG / kcal M-1 | −6.43 ± 0.07 |
| pIC50 | 4.69 ± 0.05 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN976 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-159244ea-2_2 |
|
2.54 ± 0.10 |
|
|
|
|||
| RUN977 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-159244ea-2_1 |
|
2.76 ± 0.09 |
|
|
|
|||
