UCSF

ZINC14252145

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 5th, 2008 27 No

Popular Name: (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxo-1-cyclohexa-1,4-dienyl)methylene]undecanoic (2E)-2-[(4,5-dimethoxy-2-methyl-…

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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) 5.03 11.93 -50.77 0 6 -1 93 377.457 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APEX1-1-E DNA-(apurinic Or Apyrimidinic Site) Lyase (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
APEX1_HUMAN P27695 DNA-(apurinic Or Apyrimidinic Site) Lyase, Human 10000 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Base-free sugar-phosphate removal via the single-nucleotide replacement pathway
Displacement of DNA glycosylase by APE1
Removal of DNA patch containing abasic residue
Resolution of AP sites via the multiple-nucleotide patch replacement pathway

Rings

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

No pre-computed analogs available. Try a structural similarity search.