| Compound ID | ALP-POS-ecbed2ba-16 |
| ΔG / kcal M-1 | −8.3 ± 0.5 |
| pIC50 | 6.0 ± 0.4 |
| ΔG / kcal M-1 | −8.53 ± 0.02 |
| pIC50 | 6.21 ± 0.01 |
| IC50 / µM | 0.613 ± 0.613 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN257 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-16_3 |
|
0.1 ± 0.7 |
|
|
|
|||
| RUN256 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-16_1 |
|
1.1 ± 0.3 |
|
|
|
|||
| RUN258 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-16_4 |
|
1.8 ± 0.6 |
|
|
|
|||
| RUN249 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-16_2 |
|
3.2 ± 0.3 |
|
|
|
|||
