UCSF

ZINC04535247

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 7th, 2005 30 Yes

Popular Name: 2,2'-(2,2'-(Butane-1,4-diyl)bis(1H-benzo[d]-imidazole-2,1-diyl))diacetic acid 2,2'-(2,2'-(Butane-1,4-diyl)bis(…

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CAS Numbers: 445416-61-5 , [445416-61-5]

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) 2.28 -0.22 -108.35 0 8 -2 115 404.426 9 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

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 4000 0.25 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 4000 0.25 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% )