UCSF

ZINC64548822

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 39 Yes

Popular Name: N-[3-(2-diethylaminoethyloxy)-2-[2-(4-methoxy-2-methyl-phenyl)ethynyl]quinoxalin-6-yl]-4-methyl-benz N-[3-(2-diethylaminoethyloxy)-2-…

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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) 6.11 12.8 -45.99 2 7 1 78 523.657 9 ↓
Hi High (pH 8-9.5) 6.11 10.68 -13.68 1 7 0 77 522.649 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTNB1-2-E Catenin Beta-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1780 0.21 Binding ≤ 10μM
WNT2-1-E Protein Wnt-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1780 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTNB1_HUMAN P35222 Catenin Beta-1, Human 1780 0.21 Binding ≤ 10μM
WNT2_HUMAN P09544 Protein Wnt-2, Human 1780 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
binding of TCF/LEF:CTNNB1 to target gene promoters
Ca2+ pathway
CDO in myogenesis
Class B/2 (Secretin family receptors)
deactivation of the beta-catenin transactivating complex
disassembly of the destruction complex and recruitment of AXIN to the membrane
formation of the beta-catenin:TCF transactivating complex
LRR FLII-interacting protein 1 (LRRFIP1) activates type I IFN production
repression of WNT target genes
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
T41 mutants of beta-catenin aren't phosphorylated
TCF dependent signaling in response to WNT
WNT ligand biogenesis and trafficking

Rings

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

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