| Compound ID | MAT-POS-853c0ffa-13 |
| ΔG / kcal M-1 | −6.3 ± 0.3 |
| pIC50 | 4.6 ± 0.2 |
| ΔG / kcal M-1 | −8.35 ± 0.05 |
| pIC50 | 6.08 ± 0.04 |
| IC50 / µM | 0.828 ± 0.828 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN304 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-13_1 |
|
2.7 ± 0.3 |
|
|
|
|||
| RUN303 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-853c0ffa-13_2 |
|
3.0 ± 0.4 |
|
|
|
|||
