MAT-POS-b3e365b9-1

molecule

Data

Compound ID MAT-POS-b3e365b9-1
ΔG / kcal M-1 −8.43 ± 0.04
IC50 / µM TBD
pIC50 6.85022023241995

Transformations

RUN Initial microstate Final microstate ΔΔG / kcal M-1 Work distributions Convergence
RUN27 MAT-POS-b3e365b9-1_1 molecule VLA-UCB-34f3ed0c-21_1 molecule −3.1 ± 0.4 work distributions convergence plot
RUN49 MAT-POS-b3e365b9-1_1 molecule MAK-UNK-3875bbc8-2_1 molecule −2.51 ± 0.09 work distributions convergence plot
RUN34 MAT-POS-b3e365b9-1_1 molecule MAK-UNK-83e0a0b4-2_1 molecule −2.0 ± 0.5 work distributions convergence plot
RUN32 MAT-POS-b3e365b9-1_1 molecule MAK-UNK-3875bbc8-1_1 molecule −1.8 ± 0.1 work distributions convergence plot
RUN6 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0d514e7d-28_1 molecule −1.7 ± 0.1 work distributions convergence plot
RUN0 MAT-POS-b3e365b9-1_1 molecule VLA-UCB-34f3ed0c-21_2 molecule −1.7 ± 0.3 work distributions convergence plot
RUN31 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-28ec730d-5_1 molecule −1.5 ± 0.2 work distributions convergence plot
RUN7 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-6_1 molecule −1.3 ± 0.1 work distributions convergence plot
RUN40 MAT-POS-b3e365b9-1_1 molecule PET-UNK-29afea89-1_1 molecule −1.3 ± 0.1 work distributions convergence plot
RUN19 MAT-POS-b3e365b9-1_1 molecule MAK-UNK-8be7dca9-5_1 molecule −1.2 ± 0.1 work distributions convergence plot
RUN18 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0d514e7d-8_1 molecule −1.16 ± 0.07 work distributions convergence plot
RUN14 MAT-POS-b3e365b9-1_1 molecule BEN-BAS-5c03e89e-1_2 molecule −1.2 ± 0.1 work distributions convergence plot
RUN1 MAT-POS-b3e365b9-1_1 molecule JAG-UCB-706446eb-4_1 molecule −1.0 ± 0.2 work distributions convergence plot
RUN12 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-11_1 molecule −0.96 ± 0.05 work distributions convergence plot
RUN13 MAT-POS-b3e365b9-1_1 molecule MAT-POS-8a69d52e-4_2 molecule −0.87 ± 0.06 work distributions convergence plot
RUN33 MAT-POS-b3e365b9-1_1 molecule BEN-DND-c852c98b-4_1 molecule −0.61 ± 0.05 work distributions convergence plot
RUN25 MAT-POS-b3e365b9-1_1 molecule BEN-DND-c852c98b-1_1 molecule −0.61 ± 0.04 work distributions convergence plot
RUN43 MAT-POS-b3e365b9-1_1 molecule ADA-UCB-dc2b944c-16_1 molecule −0.5 ± 0.1 work distributions convergence plot
RUN8 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-13_1 molecule −0.5 ± 0.1 work distributions convergence plot
RUN22 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-3_1 molecule −0.4 ± 0.1 work distributions convergence plot
RUN23 MAT-POS-b3e365b9-1_1 molecule ALP-POS-d3acb8cc-1_1 molecule −0.30 ± 0.10 work distributions convergence plot
RUN9 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-6a508060-10_2 molecule −0.3 ± 0.1 work distributions convergence plot
RUN21 MAT-POS-b3e365b9-1_1 molecule MAT-POS-8a69d52e-1_4 molecule −0.22 ± 0.09 work distributions convergence plot
RUN20 MAT-POS-b3e365b9-1_1 molecule ALP-POS-696356e4-1_1 molecule −0.19 ± 0.04 work distributions convergence plot
RUN26 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-6a508060-3_1 molecule −0.15 ± 0.05 work distributions convergence plot
RUN44 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-8_1 molecule −0.13 ± 0.07 work distributions convergence plot
RUN37 MAT-POS-b3e365b9-1_1 molecule MAT-POS-8a69d52e-1_3 molecule −0.12 ± 0.04 work distributions convergence plot
RUN38 MAT-POS-b3e365b9-1_1 molecule ALP-POS-d3acb8cc-4_1 molecule −0.12 ± 0.05 work distributions convergence plot
RUN36 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-2_1 molecule −0.05 ± 0.05 work distributions convergence plot
RUN15 MAT-POS-b3e365b9-1_1 molecule VLA-UCB-1dbca3b4-15_1 molecule 0.01 ± 0.02 work distributions convergence plot
RUN17 MAT-POS-b3e365b9-1_1 molecule MAT-POS-f7918075-1_1 molecule 0.01 ± 0.03 work distributions convergence plot
RUN39 MAT-POS-b3e365b9-1_1 molecule MAT-POS-11b63608-1_1 molecule 0.06 ± 0.05 work distributions convergence plot
RUN35 MAT-POS-b3e365b9-1_1 molecule BEN-DND-c852c98b-7_1 molecule 0.07 ± 0.06 work distributions convergence plot
RUN48 MAT-POS-b3e365b9-1_1 molecule MAK-UNK-8be7dca9-3_2 molecule 0.2 ± 0.1 work distributions convergence plot
RUN29 MAT-POS-b3e365b9-1_1 molecule MAK-UNK-8be7dca9-7_1 molecule 0.19 ± 0.09 work distributions convergence plot
RUN46 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-10_1 molecule 0.56 ± 0.09 work distributions convergence plot
RUN28 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-6a508060-13_2 molecule 0.6 ± 0.3 work distributions convergence plot
RUN10 MAT-POS-b3e365b9-1_1 molecule VLA-UCB-1dbca3b4-14_1 molecule 0.68 ± 0.10 work distributions convergence plot
RUN47 MAT-POS-b3e365b9-1_1 molecule MAK-UNK-8be7dca9-9_1 molecule 0.68 ± 0.08 work distributions convergence plot
RUN24 MAT-POS-b3e365b9-1_1 molecule MAK-UNK-8be7dca9-3_4 molecule 0.9 ± 0.2 work distributions convergence plot
RUN2 MAT-POS-b3e365b9-1_1 molecule MAK-UNK-8be7dca9-1_1 molecule 0.9 ± 0.1 work distributions convergence plot
RUN45 MAT-POS-b3e365b9-1_1 molecule BEN-DND-c852c98b-3_1 molecule 0.90 ± 0.08 work distributions convergence plot
RUN11 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-e4b030d8-1_1 molecule 1.0 ± 0.1 work distributions convergence plot
RUN30 MAT-POS-b3e365b9-1_1 molecule ADA-UCB-dc2b944c-8_1 molecule 1.15 ± 0.05 work distributions convergence plot
RUN4 MAT-POS-b3e365b9-1_1 molecule ADA-UCB-dc2b944c-7_1 molecule 1.33 ± 0.05 work distributions convergence plot
RUN5 MAT-POS-b3e365b9-1_1 molecule ADA-UCB-dc2b944c-5_1 molecule 1.44 ± 0.06 work distributions convergence plot
RUN42 MAT-POS-b3e365b9-1_1 molecule MAK-UNK-8be7dca9-6_1 molecule 1.6 ± 0.2 work distributions convergence plot
RUN41 MAT-POS-b3e365b9-1_1 molecule NAU-LAT-b7d8c353-8_1 molecule 1.9 ± 0.1 work distributions convergence plot
RUN3 MAT-POS-b3e365b9-1_1 molecule JAG-UCB-706446eb-3_1 molecule 4.8 ± 0.2 work distributions convergence plot
Last updated 2021-01-31T06:25:34.735610+00:00
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