| Compound ID | ALP-POS-ecbed2ba-18 |
| ΔG / kcal M-1 | −7.5 ± 0.4 |
| pIC50 | 5.4 ± 0.3 |
| ΔG / kcal M-1 | −8.58 ± 0.02 |
| pIC50 | 6.25 ± 0.01 |
| IC50 / µM | 0.563 ± 0.563 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN643 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-18_4 |
|
0.9 ± 0.5 |
|
|
|
|||
| RUN641 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-18_3 |
|
2.0 ± 0.6 |
|
|
|
|||
| RUN639 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-18_2 |
|
3.4 ± 0.4 |
|
|
|
|||
| RUN638 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-18_1 |
|
3.7 ± 0.4 |
|
|
|
|||
