MAT-POS-38eb6498-3

molecule

Metadata

Compound ID MAT-POS-38eb6498-3

Computed quantities

ΔG / kcal M-1 −9.3 ± 0.3
pIC50 6.8 ± 0.2

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
RUN1353 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-38eb6498-3_1 molecule −0.6 ± 0.4 work distributions bootstrapping convergence
RUN1364 VLA-UCB-50c39ae8-2_1 molecule MAT-POS-38eb6498-3_2 molecule 1.2 ± 0.5 work distributions bootstrapping convergence
Last updated 2022-01-08T06:45:59.526927+00:00
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