| Compound ID | MAT-POS-69786b79-3 |
| ΔG / kcal M-1 | −3.8 ± 0.2 |
| pIC50 | 2.7 ± 0.1 |
| ΔG / kcal M-1 | −9.01 ± 0.02 |
| pIC50 | 6.57 ± 0.01 |
| IC50 / µM | 0.271 ± 0.271 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN217 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-69786b79-3_2 |
|
5.2 ± 0.3 |
|
|
|
|||
| RUN206 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-69786b79-3_1 |
|
5.5 ± 0.3 |
|
|
|
|||
