UCSF

ZINC05253278

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 27th, 2006 15 Yes

Popular Name: 4-((4-Hydroxyphenyl)amino)-4-oxobutanoic acid 4-((4-Hydroxyphenyl)amino)-4-oxo…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 62558-67-2 , N/A

Other Names:

MFCD00124282

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) 0.42 1.12 -49.46 2 5 -1 89 208.193 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0246616A2; EP0295632A2; EP0295632B1; EP0307927A2; EP0307927B1; EP0313083A2; EP0313083B1; EP0317983A2; EP0317983B1; EP0423727B1; EP0427225A1; EP0427225B1; EP0432804B1; EP0451526B1; EP0459349B1; EP0459458B1; EP0472153B1; EP0502424B1; EP0565096A1; EP056509 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2250 0.53 ADME/T ≤ 10μM
CP2B1-2-E Cytochrome P450 2B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1120 0.56 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 2250 0.53 ADME/T ≤ 10μM
CP2B1_RAT P00176 Cytochrome P450 2B1, Rat 1120 0.56 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
PPARA activates gene expression
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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

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