UCSF

ZINC00008046

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 No

Popular Name: 4-(4-Hydroxy-3-Methoxyphenyl)-3-buten-2-one 4-(4-Hydroxy-3-Methoxyphenyl)-3-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1080-12-2 , [1080-12-2]

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) 1.55 3.45 -9.73 1 3 0 47 192.214 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 129 TCI
Purity 95% Fluorochem
Purity 98% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A4-1-E Beta Amyloid A4 Protein (cluster #1 Of 5), Eukaryotic Eukaryotes 56 0.73 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A4_HUMAN P05067 Beta Amyloid A4 Protein, Human 54.24 0.73 Binding ≤ 1μM
A4_HUMAN P05067 Beta Amyloid A4 Protein, Human 54.24 0.73 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Advanced glycosylation endproduct receptor signaling
Amyloids
DEx/H-box helicases activate type I IFN and inflammatory cytokines production
ECM proteoglycans
Formyl peptide receptors bind formyl peptides and many other ligands
G alpha (i) signalling events
G alpha (q) signalling events
Platelet degranulation
RIP-mediated NFkB activation via ZBP1
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
The NLRP3 inflammasome
TRAF6 mediated NF-kB activation

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