EDJ-MED-cc48ee33-4

molecule

Metadata

Compound ID EDJ-MED-cc48ee33-4

Computed quantities

ΔG / kcal M-1 −9.3 ± 0.1
pIC50 6.80 ± 0.10

Experimental data

ΔG / kcal M-1 −8.46 ± 0.03
pIC50 6.17 ± 0.02
IC50 / µM 0.683 ± 0.683

Transformations

RUN Initial microstate Final microstate ΔΔG / kcal M-1 Work distributions Convergence
RUN541 VLA-UCB-50c39ae8-2_1 molecule EDJ-MED-cc48ee33-4_1 molecule −0.3 ± 0.1 work distributions bootstrapping convergence
Last updated 2022-01-14T06:44:24.648350+00:00
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