JOH-UNI-a38a7bdd-7

molecule

Data

Compound ID JOH-UNI-a38a7bdd-7
ΔG / kcal M-1 −11.2 ± 0.2
IC50 / µM TBD
pIC50 TBD

Transformations

RUN Initial microstate Final microstate ΔΔG / kcal M-1 Work distributions Convergence
RUN501 ADA-UCB-6c2cb422-1_1 molecule JOH-UNI-a38a7bdd-7_2 molecule −4.5 ± 0.2 work distributions convergence plot
RUN515 ADA-UCB-6c2cb422-1_1 molecule JOH-UNI-a38a7bdd-7_4 molecule −2.8 ± 0.2 work distributions convergence plot
RUN513 ADA-UCB-6c2cb422-1_1 molecule JOH-UNI-a38a7bdd-7_3 molecule −2.7 ± 0.2 work distributions convergence plot
RUN500 ADA-UCB-6c2cb422-1_1 molecule JOH-UNI-a38a7bdd-7_1 molecule 2.6 ± 0.2 work distributions convergence plot
Last updated 2021-11-12T06:17:11.317694+00:00
Generated by fah-xchem version pre-sprint-5+114.gd1dd4c5