| Compound ID | EDJ-MED-ee07cf00-11 |
| ΔG / kcal M-1 | −8.6 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1397 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_5 |
|
−1.8 ± 0.2 |
|
|
||||
| RUN1385 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_1 |
|
−1.3 ± 0.2 |
|
|
||||
| RUN1389 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_3 |
|
−1.1 ± 0.2 |
|
|
||||
| RUN1394 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_7 |
|
−1.1 ± 0.2 |
|
|
||||
| RUN1390 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_4 |
|
0.4 ± 0.3 |
|
|
||||
| RUN1391 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_6 |
|
0.4 ± 0.2 |
|
|
||||
| RUN1396 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_8 |
|
0.5 ± 0.2 |
|
|
||||