EDJ-MED-4138fde9-3

molecule

Metadata

Compound ID EDJ-MED-4138fde9-3

Computed quantities

ΔG / kcal M-1 −6.5 ± 0.4
pIC50 4.7 ± 0.3

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
RUN870 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_2 molecule −1.7 ± 0.6 work distributions bootstrapping convergence
RUN871 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_2 molecule −0.1 ± 0.4 work distributions bootstrapping convergence
RUN868 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_1 molecule 1.1 ± 0.5 work distributions bootstrapping convergence
RUN866 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_1 molecule 1.3 ± 0.5 work distributions bootstrapping convergence
RUN867 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_1 molecule 1.9 ± 0.6 work distributions bootstrapping convergence
RUN865 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-3_1 molecule 2.2 ± 0.6 work distributions bootstrapping convergence
Last updated 2022-02-18T04:55:56.892932+00:00
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