UCSF

ZINC03819662

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 28 No

Popular Name: 3-[9-(3-aminopropyl)-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl]-4-(2-methoxyphenyl)-pyrrole-2 3-[9-(3-aminopropyl)-2,9-diazabi…

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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) 1.57 -3.72 -56.71 4 7 1 104 377.424 6 ↓

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 37 0.37 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 37 0.37 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 37 0.37 Binding ≤ 10μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 1100 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of NF-kappaB in B cells
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
Depolymerisation of the Nuclear Lamina
disassembly of the destruction complex and recruitment of AXIN to the membrane
Disinhibition of SNARE formation
G alpha (z) signalling events
misspliced GSK3beta mutants stabilize beta-catenin
Regulation of HSF1-mediated heat shock response
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
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% )