| Compound ID | EDJ-MED-8bb691af-6 |
| ΔG / kcal M-1 | −6.9 ± 1.0 |
| pIC50 | 5.0 ± 0.7 |
| ΔG / kcal M-1 | −9.5 ± 0.1 |
| pIC50 | 6.9 ± 0.1 |
| IC50 / µM | 0.126 ± 0.126 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN409 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-8bb691af-6_1 |
|
−2.1 ± 0.8 |
|
|
|
|||
| RUN410 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-8bb691af-6_1 |
|
0.8 ± 1.0 |
|
|
|
|||
