MAT-POS-38eb6498-3

molecule

Metadata

Compound ID MAT-POS-38eb6498-3

Computed quantities

ΔG / kcal M-1 −11.3 ± 0.4
pIC50 8.2 ± 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
RUN1818 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −4.4 ± 0.6 work distributions bootstrapping convergence
RUN1820 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −3.1 ± 0.5 work distributions bootstrapping convergence
RUN1812 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −3.1 ± 0.6 work distributions bootstrapping convergence
RUN1813 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −2.2 ± 0.8 work distributions bootstrapping convergence
RUN1817 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −2.2 ± 0.6 work distributions bootstrapping convergence
RUN1815 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −1.9 ± 0.5 work distributions bootstrapping convergence
RUN1816 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_2 molecule −1.3 ± 0.3 work distributions bootstrapping convergence
RUN1819 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_2 molecule −0.8 ± 0.4 work distributions bootstrapping convergence
RUN1814 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_2 molecule −0.1 ± 0.4 work distributions bootstrapping convergence
Last updated 2022-02-21T20:34:32.007585+00:00
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