MAT-POS-50a80394-5

molecule

Metadata

Compound ID MAT-POS-50a80394-5

Computed quantities

ΔG / kcal M-1 −8.3 ± 0.2
pIC50 6.0 ± 0.1

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
RUN216 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_3 molecule −1.3 ± 0.3 work distributions bootstrapping convergence
RUN214 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_4 molecule −1.1 ± 0.4 work distributions bootstrapping convergence
RUN215 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_2 molecule −1.1 ± 0.5 work distributions bootstrapping convergence
RUN217 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_1 molecule −0.9 ± 0.4 work distributions bootstrapping convergence
RUN218 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_2 molecule −0.5 ± 0.4 work distributions bootstrapping convergence
RUN212 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_2 molecule −0.4 ± 0.4 work distributions bootstrapping convergence
RUN213 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_1 molecule 0.4 ± 0.4 work distributions bootstrapping convergence
RUN211 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-5_1 molecule 0.5 ± 0.4 work distributions bootstrapping convergence
Last updated 2022-02-16T05:21:13.179594+00:00
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