EDJ-MED-ee81482e-3

molecule

Metadata

Compound ID EDJ-MED-ee81482e-3

Computed quantities

ΔG / kcal M-1 −8.3 ± 0.4
pIC50 6.1 ± 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
RUN1426 VLA-UCB-50c39ae8-2_1 molecule EDJ-MED-ee81482e-3_1 molecule 0.4 ± 0.7 work distributions bootstrapping convergence
RUN1429 VLA-UCB-50c39ae8-2_1 molecule EDJ-MED-ee81482e-3_2 molecule 0.5 ± 0.6 work distributions bootstrapping convergence
RUN1431 VLA-UCB-50c39ae8-2_1 molecule EDJ-MED-ee81482e-3_4 molecule 1.1 ± 0.9 work distributions bootstrapping convergence
RUN1430 VLA-UCB-50c39ae8-2_1 molecule EDJ-MED-ee81482e-3_3 molecule 3.4 ± 0.9 work distributions bootstrapping convergence
Last updated 2022-01-08T06:45:59.526927+00:00
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