EDJ-MED-cc48ee33-5

molecule

Metadata

Compound ID EDJ-MED-cc48ee33-5

Computed quantities

ΔG / kcal M-1 −10.8 ± 0.1
pIC50 7.88 ± 0.10

Experimental data

ΔG / kcal M-1 −8.69 ± 0.02
pIC50 6.33 ± 0.01
IC50 / µM 0.464 ± 0.464

Transformations

RUN Initial microstate Final microstate ΔΔG / kcal M-1 Work distributions Convergence
RUN1250 VLA-UCB-50c39ae8-2_1 molecule EDJ-MED-cc48ee33-5_1 molecule −1.7 ± 0.1 work distributions bootstrapping convergence
Last updated 2022-01-08T16:10:27.207512+00:00
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