Compound ID | EDJ-MED-cc48ee33-4 |
ΔG / kcal M-1 | −10.2 ± 0.2 |
pIC50 | 7.4 ± 0.1 |
ΔG / kcal M-1 | −8.46 ± 0.03 |
pIC50 | 6.17 ± 0.02 |
IC50 / µM | 0.683 ± 0.683 |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1244 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-cc48ee33-4_1 |
|
−1.1 ± 0.2 |
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