VLA-UNK-61877630-3

molecule

Metadata

Compound ID VLA-UNK-61877630-3

Computed quantities

ΔG / kcal M-1 −8.9 ± 0.3
pIC50 6.5 ± 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
RUN608 MAT-POS-c7726e07-5_1 molecule VLA-UNK-61877630-3_1 molecule −1.7 ± 0.5 work distributions bootstrapping convergence
RUN610 MAT-POS-c7726e07-5_1 molecule VLA-UNK-61877630-3_1 molecule −1.7 ± 0.3 work distributions bootstrapping convergence
RUN607 MAT-POS-c7726e07-5_1 molecule VLA-UNK-61877630-3_2 molecule −0.8 ± 0.5 work distributions bootstrapping convergence
RUN609 MAT-POS-c7726e07-5_1 molecule VLA-UNK-61877630-3_2 molecule −0.0 ± 0.5 work distributions bootstrapping convergence
Last updated 2022-02-17T06:31:44.978321+00:00
Generated by fah-xchem version pre-sprint-5+177.gc0e6636.dirty