MAT-POS-50a80394-6

molecule

Metadata

Compound ID MAT-POS-50a80394-6

Computed quantities

ΔG / kcal M-1 −9.1 ± 0.2
pIC50 6.6 ± 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
RUN328 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_2 molecule −4.5 ± 0.7 work distributions bootstrapping convergence
RUN325 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_1 molecule −4.4 ± 0.4 work distributions bootstrapping convergence
RUN322 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_2 molecule −3.2 ± 0.6 work distributions bootstrapping convergence
RUN326 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_1 molecule −2.6 ± 0.4 work distributions bootstrapping convergence
RUN327 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_4 molecule −1.5 ± 0.5 work distributions bootstrapping convergence
RUN323 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_1 molecule −1.5 ± 0.4 work distributions bootstrapping convergence
RUN330 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_2 molecule −1.3 ± 0.6 work distributions bootstrapping convergence
RUN324 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_3 molecule −1.2 ± 0.3 work distributions bootstrapping convergence
Last updated 2022-02-16T08:00:39.103348+00:00
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