UCSF

ZINC13817997

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 21 No

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) 3.25 4.53 -49.52 0 4 -1 61 315.761 0
Mid Mid (pH 6-8) 3.25 5.01 -37.02 1 4 0 62 316.769 0
Lo Low (pH 4.5-6) 3.25 4.47 -13.95 1 4 0 59 316.769 0

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 1100 0.40 Binding ≤ 10μM
TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1100 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKBA_HUMAN P25963 NF-kappaB Inhibitor Alpha, Human 1100 0.40 Binding ≤ 10μM
TF65_HUMAN Q04206 Nuclear Factor NF-kappa-B P65 Subunit, Human 1100 0.40 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.