PET-UNK-c6bcc80b-12

molecule

Metadata

Compound ID PET-UNK-c6bcc80b-12

Computed quantities

ΔG / kcal M-1 −10.7 ± 0.3
pIC50 7.8 ± 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
RUN1867 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_1 molecule −3.7 ± 0.7 work distributions bootstrapping convergence
RUN1868 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_1 molecule −3.5 ± 0.7 work distributions bootstrapping convergence
RUN1876 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_2 molecule −2.6 ± 0.4 work distributions bootstrapping convergence
RUN1870 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_2 molecule −1.6 ± 0.3 work distributions bootstrapping convergence
RUN1872 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_1 molecule −1.4 ± 0.8 work distributions bootstrapping convergence
RUN1865 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_1 molecule −0.9 ± 0.6 work distributions bootstrapping convergence
Last updated 2022-02-21T14:05:43.592976+00:00
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