UCSF

ZINC05626309

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2006 15 No

Popular Name: 1H-pyrazole-4,5-dione 4-[N-(2-chlorophenyl)hydrazone] 1H-pyrazole-4,5-dione 4-[N-(2-ch…

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CAS Number: 1220111-65-8

Other Names:

MFCD00140914

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) 1.61 1.41 -10.14 2 5 0 67 222.635 3 ↓
Hi High (pH 8-9.5) 2.24 1.57 -44.84 1 5 -1 73 221.627 2 ↓
Mid Mid (pH 6-8) 1.79 2.38 -9.58 2 5 0 70 222.635 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 214 - 216 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 1490 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 1490 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
Constitutive PI3K/AKT Signaling in Cancer
CRMPs in Sema3A signaling
Degradation of beta-catenin by the destruction complex
disassembly of the destruction complex and recruitment of AXIN to the membrane
misspliced GSK3beta mutants stabilize beta-catenin
Regulation of HSF1-mediated heat shock response
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
truncations of AMER1 destabilize the destruction complex

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

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