UCSF

ZINC03925289

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 31 Yes

Popular Name: beta-Mangostin beta-Mangostin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 20931-37-7 , [20931-37-7]

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) 6.39 1.56 -10.85 2 6 0 89 424.493 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NFKB1-1-E Nuclear Factor NF-kappa-B P105 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7500 0.23 Binding ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 7600 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NFKB1_HUMAN P19838 Nuclear Factor NF-kappa-B P105 Subunit, Human 7500 0.23 Binding ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 7600 0.23 Functional ≤ 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
Interleukin-1 signaling
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.