UCSF

ZINC03819649

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 30 No

Popular Name: 3-[9-(3-hydroxypropyl)-2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl]-4-(1-naphthyl)pyrrole-2,5-d 3-[9-(3-hydroxypropyl)-2,9-diaza…

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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) 3.28 -3.19 -14.51 2 6 0 87 397.434 5 ↓

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 31 0.35 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 3600 0.25 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 270 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 31 0.35 Binding ≤ 1μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 270 0.31 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 31 0.35 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 3600 0.25 Binding ≤ 10μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 270 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
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
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% )