UCSF

ZINC01211337

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 7th, 2005 27 No

Popular Name: 1,3-dioxo-2-[3-(tert-butylcarbamoyl)phenyl]-isoindoline-5-carboxylic 1,3-dioxo-2-[3-(tert-butylcarbam…

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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 0.14 -51.23 1 7 -1 108 365.365 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S100B-2-E S-100 Protein Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 8100 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S100B_HUMAN P04271 S-100 Protein Beta Chain, Human 8100 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Advanced glycosylation endproduct receptor signaling
DEx/H-box helicases activate type I IFN and inflammatory cytokines production
Nuclear signaling by ERBB4
RIP-mediated NFkB activation via ZBP1
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
TRAF6 mediated NF-kB activation

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

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