EDJ-MED-b6c6ee2b-1

molecule

Metadata

Compound ID EDJ-MED-b6c6ee2b-1

Computed quantities

ΔG / kcal M-1 −12.0 ± 0.7
pIC50 8.8 ± 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
RUN747 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −9.9 ± 0.6 work distributions bootstrapping convergence
RUN751 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −8.0 ± 0.8 work distributions bootstrapping convergence
RUN750 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −6.9 ± 0.9 work distributions bootstrapping convergence
RUN745 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −5.4 ± 0.5 work distributions bootstrapping convergence
RUN752 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −4.8 ± 0.6 work distributions bootstrapping convergence
RUN746 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −4.5 ± 0.9 work distributions bootstrapping convergence
RUN748 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_2 molecule −4.4 ± 0.5 work distributions bootstrapping convergence
RUN756 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_2 molecule −4.0 ± 0.7 work distributions bootstrapping convergence
RUN749 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_2 molecule −3.5 ± 0.5 work distributions bootstrapping convergence
Last updated 2022-02-17T17:24:38.934387+00:00
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