| Compound ID | MAK-UNK-c749d764-22 |
| ΔG / kcal M-1 | −7.8 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN454 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_6 |
|
−1.2 ± 0.2 |
|
|
||||
| RUN474 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_8 |
|
−1.0 ± 0.2 |
|
|
||||
| RUN479 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_7 |
|
0.4 ± 0.3 |
|
|
||||
| RUN472 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_3 |
|
4.6 ± 0.3 |
|
|
||||
| RUN465 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_1 |
|
5.9 ± 0.3 |
|
|
||||
| RUN463 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_2 |
|
6.0 ± 0.2 |
|
|
||||