UCSF

ZINC13467527

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 15 No

Popular Name: N-(2,3-dichlorophenyl)imidodicarbonimidic diamide N-(2,3-dichlorophenyl)imidodicar…

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CAS Numbers: , 143413-10-9 , 175205-08-0

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) 1.58 5.75 -27.7 7 5 1 100 247.109 4 ↓
Ref Reference (pH 7) 1.45 6.2 -7.41 6 5 0 100 246.101 3 ↓
Mid Mid (pH 6-8) 1.58 6.28 -5.8 6 5 0 98 246.101 4 ↓
Mid Mid (pH 6-8) 1.58 5.73 -9.08 6 5 0 98 246.101 4 ↓
Lo Low (pH 4.5-6) 1.45 5.9 -6.79 6 5 0 100 246.101 3 ↓
Lo Low (pH 4.5-6) 1.45 6.11 -19.6 7 5 0 102 247.109 3 ↓
Lo Low (pH 4.5-6) 1.32 4.05 -8.11 6 5 0 103 246.101 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S100B-1-E S-100 Protein Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S100B_HUMAN P04271 S-100 Protein Beta Chain, Human 2000 0.53 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.