UCSF

ZINC00094777

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2005 21 Yes

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) 1.94 10.34 -110.31 0 5 -2 85 289.262 6

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 9000 0.34 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 9000 0.34 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

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

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