| Compound ID | MAK-UNK-c749d764-22 |
| ΔG / kcal M-1 | −8.2 ± 0.2 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1253 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_6 |
|
−1.7 ± 0.2 |
|
|
||||
| RUN1273 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_8 |
|
−0.8 ± 0.2 |
|
|
||||
| RUN1266 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_5 |
|
0.2 ± 0.3 |
|
|
||||
| RUN1278 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_7 |
|
0.6 ± 0.3 |
|
|
||||
| RUN1271 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_3 |
|
2.7 ± 0.4 |
|
|
||||
| RUN1264 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_1 |
|
3.6 ± 0.2 |
|
|
||||
| RUN1262 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_2 |
|
3.9 ± 0.3 |
|
|
||||
| RUN1267 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_4 |
|
8.8 ± 0.3 |
|
|
||||