EDJ-MED-4138fde9-3

molecule

Metadata

Compound ID EDJ-MED-4138fde9-3

Computed quantities

ΔG / kcal M-1 −6.3 ± 0.6
pIC50 4.6 ± 0.5

Experimental data

ΔG / kcal M-1 TBD
pIC50 TBD
IC50 / µM TBD

Transformations

RUN Initial microstate Final microstate ΔΔG / kcal M-1 Work distributions Convergence
RUN1954 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_1 molecule −1.8 ± 0.6 work distributions bootstrapping convergence
RUN1955 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_1 molecule 1.1 ± 0.6 work distributions bootstrapping convergence
RUN1953 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_1 molecule 2.7 ± 0.9 work distributions bootstrapping convergence
RUN1952 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_1 molecule 3.1 ± 0.7 work distributions bootstrapping convergence
RUN1958 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_2 molecule 10.0 ± 0.9 work distributions bootstrapping convergence
RUN1956 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_2 molecule 11.1 ± 0.9 work distributions bootstrapping convergence
Last updated 2022-02-21T21:54:27.776440+00:00
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