UCSF

ZINC13447852

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 25 No

Popular Name: 3-(3-methoxyphenyl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione 3-(3-methoxyphenyl)-4-(1-methyli…

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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) 3.42 7.54 -13.79 1 5 0 64 332.359 3 ↓

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 90 0.39 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 6000 0.29 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 8000 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 90 0.39 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 90 0.39 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 6000 0.29 Binding ≤ 10μM
KPCG_RAT P63319 Protein Kinase C Gamma, Rat 8000 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
Ca2+ pathway
Calmodulin induced events
Constitutive PI3K/AKT Signaling in Cancer
CRMPs in Sema3A signaling
Degradation of beta-catenin by the destruction complex
Depolymerisation of the Nuclear Lamina
disassembly of the destruction complex and recruitment of AXIN to the membrane
Disinhibition of SNARE formation
EGFR Transactivation by Gastrin
G alpha (z) signalling events
HuR stabilizes mRNA
Inactivation, recovery and regulation of the phototransduction cascade
misspliced GSK3beta mutants stabilize beta-catenin
Regulation of HSF1-mediated heat shock response
Regulation of KIT signaling
Response to elevated platelet cytosolic Ca2+
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
Signaling by SCF-KIT
Syndecan interactions
T41 mutants of beta-catenin aren't phosphorylated
Trafficking of GluR2-containing AMPA receptors
truncations of AMER1 destabilize the destruction complex
VEGFR2 mediated cell proliferation
WNT5A-dependent internalization of FZD4

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