Compound ID | EDJ-MED-4138fde9-3 |
ΔG / kcal M-1 | −6.5 ± 0.4 |
pIC50 | 4.7 ± 0.3 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN870 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_2 |
|
−1.7 ± 0.6 |
![]() |
![]() |
![]() |
|||
RUN871 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_2 |
|
−0.1 ± 0.4 |
![]() |
![]() |
![]() |
|||
RUN868 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
1.1 ± 0.5 |
![]() |
![]() |
![]() |
|||
RUN866 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
1.3 ± 0.5 |
![]() |
![]() |
![]() |
|||
RUN867 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
1.9 ± 0.6 |
![]() |
![]() |
![]() |
|||
RUN865 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-4138fde9-3_1 |
|
2.2 ± 0.6 |
![]() |
![]() |
![]() |