| Compound ID | MAK-UNK-ffc90da7-9 |
| ΔG / kcal M-1 | −7.7 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN363 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_3 |
|
−0.2 ± 0.3 |
|
|
||||
| RUN368 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_4 |
|
1.4 ± 0.3 |
|
|
||||
| RUN372 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_2 |
|
1.6 ± 0.3 |
|
|
||||
| RUN365 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_1 |
|
2.1 ± 0.2 |
|
|
||||
| RUN397 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_8 |
|
2.1 ± 0.3 |
|
|
||||
| RUN379 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_5 |
|
2.2 ± 0.3 |
|
|
||||
| RUN406 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_7 |
|
2.2 ± 0.3 |
|
|
||||
| RUN399 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-ffc90da7-9_6 |
|
3.1 ± 0.3 |
|
|
||||