UCSF

ZINC00006299

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 16 Yes

Popular Name: 4-(1,3-benzothiazol-2-yl)aniline 4-(1,3-benzothiazol-2-yl)aniline

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 6278-73-5

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.37 5.65 -8.79 2 2 0 39 226.304 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 149 - 151 Enamine Building Blocks
MP 149...151 Enamine Building Blocks
MP 150-153° Matrix Scientific
Melting_Point 152-154? Alfa-Aesar
Melting_Point 152-154° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

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 37 0.65 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1 0.79 Functional ≤ 10μM
Z80244-2-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #2 Of 7), Other Other 2 0.76 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 8 0.71 Functional ≤ 10μM
Z80608-4-O ZR-75-1 (Breast Carcinoma Cells) (cluster #4 Of 4), Other Other 28 0.66 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 17 0.68 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A4_HUMAN P05067 Beta Amyloid A4 Protein, Human 37 0.65 Binding ≤ 1μM
A4_HUMAN P05067 Beta Amyloid A4 Protein, Human 37 0.65 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.88 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 17 0.68 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 1 0.79 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 8.1 0.71 Functional ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 28 0.66 Functional ≤ 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.