| Compound ID | MAK-UNK-c749d764-22 |
| ΔG / kcal M-1 | −8.4 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1213 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_8 |
|
−2.0 ± 0.3 |
|
|
||||
| RUN1187 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_6 |
|
−1.2 ± 0.3 |
|
|
||||
| RUN1212 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_5 |
|
−0.1 ± 0.3 |
|
|
||||
| RUN1216 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_7 |
|
−0.0 ± 0.3 |
|
|
||||
| RUN1207 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_3 |
|
6.4 ± 0.2 |
|
|
||||
| RUN1206 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_1 |
|
8.0 ± 0.2 |
|
|
||||
| RUN1188 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_2 |
|
9.8 ± 0.2 |
|
|
||||
| RUN1205 | ADA-UCB-6c2cb422-1_1 |
|
MAK-UNK-c749d764-22_4 |
|
10.9 ± 0.3 |
|
|
||||