| Compound ID | EDJ-MED-ee07cf00-11 |
| ΔG / kcal M-1 | −8.7 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN595 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_7 |
|
−2.1 ± 0.2 |
|
|
||||
| RUN586 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_1 |
|
−1.6 ± 0.2 |
|
|
||||
| RUN590 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_3 |
|
−1.5 ± 0.2 |
|
|
||||
| RUN598 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_5 |
|
−0.7 ± 0.2 |
|
|
||||
| RUN591 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_4 |
|
−0.1 ± 0.2 |
|
|
||||
| RUN597 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_8 |
|
−0.0 ± 0.2 |
|
|
||||
| RUN592 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_6 |
|
0.2 ± 0.2 |
|
|
||||
| RUN589 | ADA-UCB-6c2cb422-1_1 |
|
EDJ-MED-ee07cf00-11_2 |
|
0.3 ± 0.2 |
|
|
||||