EDJ-MED-7d88f880-1

molecule

Metadata

Compound ID EDJ-MED-7d88f880-1

Computed quantities

ΔG / kcal M-1 −8.9 ± 0.1
pIC50 6.49 ± 0.10

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
RUN564 VLA-UCB-50c39ae8-2_1 molecule EDJ-MED-7d88f880-1_2 molecule −0.0 ± 0.2 work distributions bootstrapping convergence
RUN563 VLA-UCB-50c39ae8-2_1 molecule EDJ-MED-7d88f880-1_1 molecule 0.4 ± 0.2 work distributions bootstrapping convergence
Last updated 2022-01-13T01:50:30.089929+00:00
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