UCSF

ZINC13673445

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 30 Yes

Popular Name: (2S)-2-[(4-bromophenyl)methyl]-3-[4-[(E)-2-(4-dimethylaminophenyl)vinyl]phenoxy]propan-1-ol (2S)-2-[(4-bromophenyl)methyl]-3…

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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) 7.01 13.42 -9.64 1 3 0 33 466.419 9 ↓

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 80 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A4_HUMAN P05067 Beta Amyloid A4 Protein, Human 80 0.33 Binding ≤ 1μM
A4_HUMAN P05067 Beta Amyloid A4 Protein, Human 80 0.33 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

Rings

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

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