UCSF

ZINC28221410

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 20 No

Popular Name: (1,1'-Biphenyl)-4-butanoic acid, alpha,gamma-dioxo-; 4-Biphenylyl-2,4-dioxo-butyric acid; BRN 5545225; LS-44185; alpha,gamma-Dioxo(1,1'-biphenyl)-4-butanoic acid (1,1'-Biphenyl)-4-butanoic acid,…

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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) 1.94 10.93 -49.22 0 4 -1 74 267.26 5 ↓

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 1600 0.41 Binding ≤ 10μM
FEN1-2-E Flap Endonuclease 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3500 0.38 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 1600 0.41 Binding ≤ 10μM
FEN1_HUMAN P39748 Flap Endonuclease 1, Human 3500 0.38 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.