EDJ-MED-40e596c8-2

molecule

Metadata

Compound ID EDJ-MED-40e596c8-2

Computed quantities

ΔG / kcal M-1 −9.4 ± 0.7
pIC50 6.8 ± 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
RUN1604 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-2_1 molecule −2.8 ± 0.7 work distributions bootstrapping convergence
RUN1602 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-2_1 molecule −0.5 ± 0.7 work distributions bootstrapping convergence
RUN1601 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-2_1 molecule −0.2 ± 0.7 work distributions bootstrapping convergence
RUN1605 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-2_2 molecule 1.8 ± 0.5 work distributions bootstrapping convergence
RUN1606 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-2_2 molecule 3.1 ± 0.5 work distributions bootstrapping convergence
Last updated 2022-02-20T13:01:50.702766+00:00
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