EDJ-MED-ee81482e-2

molecule

Metadata

Compound ID EDJ-MED-ee81482e-2

Computed quantities

ΔG / kcal M-1 −9.6 ± 0.5
pIC50 7.0 ± 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
RUN1416 VLA-UCB-50c39ae8-2_1 molecule EDJ-MED-ee81482e-2_1 molecule −0.8 ± 0.5 work distributions bootstrapping convergence
RUN1417 VLA-UCB-50c39ae8-2_1 molecule EDJ-MED-ee81482e-2_2 molecule 0.2 ± 0.5 work distributions bootstrapping convergence
Last updated 2022-01-08T06:45:59.526927+00:00
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