MAT-POS-b3e365b9-1

molecule

Data

Compound ID MAT-POS-b3e365b9-1
ΔG / kcal M-1 −8.06 ± 0.07
IC50 / µM TBD
pIC50 6.85022023241995

Transformations

RUN Initial microstate Final microstate ΔΔG / kcal M-1 Work distributions Convergence
RUN39 MAT-POS-b3e365b9-1_1 molecule PET-UNK-7be94445-1_1 molecule −4.8 ± 0.2 work distributions convergence plot
RUN48 MAT-POS-b3e365b9-1_1 molecule PET-UNK-3e354a91-1_1 molecule −4.3 ± 0.3 work distributions convergence plot
RUN33 MAT-POS-b3e365b9-1_1 molecule PET-UNK-c9c1e0d8-3_2 molecule −4.2 ± 0.3 work distributions convergence plot
RUN35 MAT-POS-b3e365b9-1_1 molecule PET-UNK-c9c1e0d8-3_1 molecule −3.6 ± 0.2 work distributions convergence plot
RUN42 MAT-POS-b3e365b9-1_1 molecule PET-UNK-7be94445-2_1 molecule −2.2 ± 0.3 work distributions convergence plot
RUN36 MAT-POS-b3e365b9-1_1 molecule PET-UNK-c9c1e0d8-4_2 molecule −1.2 ± 0.3 work distributions convergence plot
RUN11 MAT-POS-b3e365b9-1_1 molecule ALP-POS-3b848b35-1_1 molecule −0.5 ± 0.3 work distributions convergence plot
RUN27 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-58_2 molecule −0.3 ± 0.4 work distributions convergence plot
RUN5 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-53_1 molecule −0.3 ± 0.3 work distributions convergence plot
RUN43 MAT-POS-b3e365b9-1_1 molecule ALP-POS-3b848b35-2_1 molecule −0.2 ± 0.4 work distributions convergence plot
RUN23 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-60_2 molecule −0.1 ± 0.3 work distributions convergence plot
RUN29 MAT-POS-b3e365b9-1_1 molecule MAT-POS-3b92565d-2_1 molecule −0.1 ± 0.3 work distributions convergence plot
RUN47 MAT-POS-b3e365b9-1_1 molecule ALP-POS-3b848b35-4_2 molecule −0.1 ± 0.3 work distributions convergence plot
RUN6 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-47_1 molecule −0.1 ± 0.3 work distributions convergence plot
RUN8 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-46_1 molecule 0.1 ± 0.3 work distributions convergence plot
RUN10 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-48_1 molecule 0.2 ± 0.3 work distributions convergence plot
RUN31 MAT-POS-b3e365b9-1_1 molecule PET-UNK-c9c1e0d8-4_1 molecule 0.3 ± 0.3 work distributions convergence plot
RUN3 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-52_1 molecule 0.3 ± 0.4 work distributions convergence plot
RUN21 MAT-POS-b3e365b9-1_1 molecule ALP-POS-ddb41b15-6_1 molecule 0.3 ± 0.2 work distributions convergence plot
RUN18 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-56_2 molecule 0.4 ± 0.3 work distributions convergence plot
RUN26 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-56_1 molecule 0.4 ± 0.4 work distributions convergence plot
RUN15 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-49_1 molecule 0.5 ± 0.4 work distributions convergence plot
RUN40 MAT-POS-b3e365b9-1_1 molecule MAT-POS-3b92565d-1_1 molecule 0.5 ± 0.2 work distributions convergence plot
RUN16 MAT-POS-b3e365b9-1_1 molecule EDJ-MED-00c1612e-1_1 molecule 0.5 ± 0.2 work distributions convergence plot
RUN37 MAT-POS-b3e365b9-1_1 molecule ALP-POS-3b848b35-2_2 molecule 0.5 ± 0.3 work distributions convergence plot
RUN41 MAT-POS-b3e365b9-1_1 molecule PET-UNK-c9c1e0d8-2_1 molecule 0.6 ± 0.3 work distributions convergence plot
RUN44 MAT-POS-b3e365b9-1_1 molecule PET-UNK-c9c1e0d8-1_1 molecule 0.7 ± 0.3 work distributions convergence plot
RUN2 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-50_1 molecule 0.8 ± 0.3 work distributions convergence plot
RUN4 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-51_1 molecule 0.9 ± 0.3 work distributions convergence plot
RUN9 MAT-POS-b3e365b9-1_1 molecule ADA-UCB-6c2cb422-1_1 molecule 1.0 ± 0.3 work distributions convergence plot
RUN12 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-54_1 molecule 1.0 ± 0.4 work distributions convergence plot
RUN13 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-59_1 molecule 1.1 ± 0.3 work distributions convergence plot
RUN14 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-55_2 molecule 1.4 ± 0.3 work distributions convergence plot
RUN38 MAT-POS-b3e365b9-1_1 molecule MAT-POS-3b92565d-8_1 molecule 1.4 ± 0.3 work distributions convergence plot
RUN20 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-60_1 molecule 1.5 ± 0.4 work distributions convergence plot
RUN1 MAT-POS-b3e365b9-1_1 molecule BAR-COM-0f94fc3d-47_1 molecule 1.7 ± 0.3 work distributions convergence plot
RUN25 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-57_1 molecule 1.7 ± 0.3 work distributions convergence plot
RUN22 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-58_1 molecule 1.8 ± 0.4 work distributions convergence plot
RUN24 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-57_2 molecule 1.9 ± 0.3 work distributions convergence plot
RUN17 MAT-POS-b3e365b9-1_1 molecule DAR-DIA-0cde14eb-55_1 molecule 2.2 ± 0.3 work distributions convergence plot
RUN0 MAT-POS-b3e365b9-1_1 molecule LON-WEI-af038623-3_1 molecule 2.7 ± 0.3 work distributions convergence plot
RUN34 MAT-POS-b3e365b9-1_1 molecule MAT-POS-2492181e-1_1 molecule 3.3 ± 0.5 work distributions convergence plot
RUN28 MAT-POS-b3e365b9-1_1 molecule MAT-POS-2492181e-5_1 molecule 3.6 ± 0.4 work distributions convergence plot
RUN19 MAT-POS-b3e365b9-1_1 molecule MAT-POS-af71705c-2_1 molecule 4.0 ± 0.6 work distributions convergence plot
RUN49 MAT-POS-b3e365b9-1_1 molecule MAT-POS-b5746674-37_2 molecule 4.1 ± 0.5 work distributions convergence plot
RUN30 MAT-POS-b3e365b9-1_1 molecule MAT-POS-b5746674-42_1 molecule 4.6 ± 0.4 work distributions convergence plot
RUN7 MAT-POS-b3e365b9-1_1 molecule MAT-POS-af71705c-1_1 molecule 4.8 ± 0.4 work distributions convergence plot
RUN32 MAT-POS-b3e365b9-1_1 molecule MAT-POS-2492181e-2_1 molecule 4.9 ± 0.6 work distributions convergence plot
RUN46 MAT-POS-b3e365b9-1_1 molecule MAT-POS-b5746674-36_1 molecule 5.2 ± 0.4 work distributions convergence plot
RUN45 MAT-POS-b3e365b9-1_1 molecule MAT-POS-b5746674-100_1 molecule 6.2 ± 0.7 work distributions convergence plot
Last updated 2021-01-31T06:48:31.441089+00:00
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