| Compound ID | MAK-UNK-ffc90da7-7 |
| ΔG / kcal M-1 | −9.2 ± 0.8 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN364 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-7_2 |
|
−0.9 ± 0.8 |
|
|
||||
| RUN383 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-7_4 |
|
2.7 ± 0.9 |
|
|
||||
| RUN381 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-7_3 |
|
2.8 ± 0.8 |
|
|
||||
| RUN374 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-7_1 |
|
13.9 ± 0.9 |
|
|
||||