PET-UNK-c6bcc80b-5

molecule

Metadata

Compound ID PET-UNK-c6bcc80b-5

Computed quantities

ΔG / kcal M-1 −10.5 ± 0.4
pIC50 7.6 ± 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
RUN777 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_2 molecule −4.8 ± 0.4 work distributions bootstrapping convergence
RUN779 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_1 molecule −3.7 ± 0.2 work distributions bootstrapping convergence
RUN778 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_2 molecule −3.5 ± 0.6 work distributions bootstrapping convergence
RUN775 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_1 molecule −3.3 ± 0.2 work distributions bootstrapping convergence
RUN776 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_1 molecule −3.0 ± 0.2 work distributions bootstrapping convergence
RUN774 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_1 molecule −2.4 ± 0.3 work distributions bootstrapping convergence
Last updated 2022-02-17T19:04:41.725911+00:00
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