UCSF

ZINC13475020

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 21 No

Popular Name: (Z)-2-hydroxy-4-oxo-4-(4-phenoxyphenyl)but-2-enoic (Z)-2-hydroxy-4-oxo-4-(4-phenoxy…

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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 10.46 -48.06 0 5 -1 84 283.259 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERCC5-2-E DNA Excision Repair Protein ERCC-5 (cluster #2 Of 2), Eukaryotic Eukaryotes 1870 0.38 Binding ≤ 10μM
FEN1-2-E Flap Endonuclease 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1750 0.38 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 7800 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERCC5_HUMAN P28715 DNA Excision Repair Protein ERCC-5, Human 1870 0.38 Binding ≤ 10μM
FEN1_HUMAN P39748 Flap Endonuclease 1, Human 1750 0.38 Binding ≤ 10μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 7800 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dual incision reaction in GG-NER
Dual incision reaction in TC-NER
Formation of incision complex in GG-NER
Formation of transcription-coupled NER (TC-NER) repair complex
Removal of DNA patch containing abasic residue
Removal of the Flap Intermediate
Removal of the Flap Intermediate from the C-strand

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

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