UCSF

ZINC00094779

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2005 21 Yes

Popular Name: 3-[1-(carboxymethyl)-5-(4-chlorophenyl)-pyrrol-2-yl]propanoic 3-[1-(carboxymethyl)-5-(4-chloro…

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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) 2.45 10.79 -110.34 0 5 -2 85 305.717 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 4000 0.36 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 0.36 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.