UCSF

ZINC34948786

Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2009 20 Yes

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) 2.79 8.36 -8.53 2 4 0 59 271.364 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A4-4-E Beta Amyloid A4 Protein (cluster #4 Of 5), Eukaryotic Eukaryotes 810 0.43 Binding ≤ 10μM
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 991 0.42 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 510 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 810 0.43 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 510 0.44 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 990 0.42 Binding ≤ 1μM
A4_HUMAN P05067 Beta Amyloid A4 Protein, Human 810 0.43 Binding ≤ 10μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 510 0.44 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 990 0.42 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% )