UCSF

ZINC03861628

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 20 No

Popular Name: 2-(4-(Dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium chloride 2-(4-(Dimethylamino)phenyl)-3,6-…

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CAS Numbers: 2390-54-7 , [2390-54-7]

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) 1.15 10.43 -21.11 0 2 1 7 283.42 2 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A4-2-E Beta Amyloid A4 Protein (cluster #2 Of 5), Eukaryotic Eukaryotes 580 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A4_HUMAN P05067 Beta Amyloid A4 Protein, Human 116 0.49 Binding ≤ 1μM
A4_HUMAN P05067 Beta Amyloid A4 Protein, Human 116 0.49 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% )

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