MAT-POS-50a80394-6

molecule

Metadata

Compound ID MAT-POS-50a80394-6

Computed quantities

ΔG / kcal M-1 −10.6 ± 0.4
pIC50 7.7 ± 0.3

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
RUN1412 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_2 molecule −3.7 ± 0.5 work distributions bootstrapping convergence
RUN1413 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_2 molecule −2.0 ± 0.5 work distributions bootstrapping convergence
RUN1410 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_2 molecule −1.5 ± 0.5 work distributions bootstrapping convergence
RUN1411 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_1 molecule −1.4 ± 0.3 work distributions bootstrapping convergence
RUN1416 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_1 molecule −1.0 ± 0.4 work distributions bootstrapping convergence
RUN1409 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_1 molecule −0.3 ± 0.4 work distributions bootstrapping convergence
RUN1414 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_3 molecule −0.2 ± 0.4 work distributions bootstrapping convergence
RUN1415 MAT-POS-c7726e07-5_1 molecule MAT-POS-50a80394-6_4 molecule 0.8 ± 0.5 work distributions bootstrapping convergence
Last updated 2022-02-19T19:37:10.631952+00:00
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