PET-UNK-c6bcc80b-5

molecule

Metadata

Compound ID PET-UNK-c6bcc80b-5

Computed quantities

ΔG / kcal M-1 −11.4 ± 0.4
pIC50 8.3 ± 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
RUN1866 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_1 molecule −3.2 ± 0.7 work distributions bootstrapping convergence
RUN1864 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_2 molecule −2.4 ± 0.3 work distributions bootstrapping convergence
RUN1863 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_1 molecule −2.3 ± 0.7 work distributions bootstrapping convergence
RUN1860 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_1 molecule −2.2 ± 0.8 work distributions bootstrapping convergence
RUN1869 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_2 molecule −2.0 ± 0.4 work distributions bootstrapping convergence
RUN1862 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-5_1 molecule −1.8 ± 0.7 work distributions bootstrapping convergence
Last updated 2022-02-21T13:26:32.155866+00:00
Generated by fah-xchem version pre-sprint-5+177.gc0e6636.dirty