UCSF

ZINC00758699

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 21 Yes

Popular Name: QBS QBS

Find On: PubMed — Wikipedia — Google

CAS Number: 16082-64-7

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) 2.10 3.17 -11.72 3 5 0 85 299.355 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 8500 0.34 Binding ≤ 10μM
TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKBA_HUMAN P25963 NF-kappaB Inhibitor Alpha, Human 8500 0.34 Binding ≤ 10μM
TF65_HUMAN Q04206 Nuclear Factor NF-kappa-B P65 Subunit, Human 2000 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of NF-kappaB in B cells
DEx/H-box helicases activate type I IFN and inflammatory cytokines production
Downstream TCR signaling
FCERI mediated NF-kB activation
Interleukin-1 processing
NF-kB is activated and signals survival
Regulated proteolysis of p75NTR
RIP-mediated NFkB activation via ZBP1
Senescence-Associated Secretory Phenotype (SASP)
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
TRAF6 mediated NF-kB activation
Transcriptional regulation of white adipocyte differentiation

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

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