UCSF

ZINC13862848

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2008 15 No

Popular Name: benzo[g]benzofuran-4,5-dione benzo[g]benzofuran-4,5-dione

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 5.96 -11.13 0 3 0 47 198.177 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 4500 0.50 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 3020 0.52 Functional ≤ 10μM
Z81338-1-O T-cells (cluster #1 Of 3), Other Other 600 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTPRC_HUMAN P08575 Leukocyte Common Antigen, Human 1100 0.56 Binding ≤ 10μM
Z81338 Z81338 T-cells 600 0.58 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 2550 0.52 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Other semaphorin interactions
Phosphorylation of CD3 and TCR zeta chains

Analogs ( Draw Identity 99% 90% 80% 70% )