Compound ID | EDJ-MED-4138fde9-3 |
ΔG / kcal M-1 | −6.3 ± 0.6 |
pIC50 | 4.6 ± 0.5 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN1954 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
−1.8 ± 0.6 |
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RUN1955 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
1.1 ± 0.6 |
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RUN1953 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
2.7 ± 0.9 |
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RUN1952 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
3.1 ± 0.7 |
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RUN1958 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_2 |
|
10.0 ± 0.9 |
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RUN1956 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_2 |
|
11.1 ± 0.9 |
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