UCSF

ZINC29052241

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 25 Yes

Popular Name: [4-[(4-chlorophenyl)methyl]-1-(9H-purin-6-yl)-4-piperidyl]methanamine [4-[(4-chlorophenyl)methyl]-1-(9…

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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) 2.61 9.63 -65.52 4 6 1 85 357.869 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
GSK3B-4-E Glycogen Synthase Kinase-3 Beta (cluster #4 Of 7), Eukaryotic Eukaryotes 1700 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 3 0.48 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 1700 0.32 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 3 0.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
Activation of PKB
AKT phosphorylates targets in the cytosol
AKT phosphorylates targets in the nucleus
AKT-mediated inactivation of FOXO1A
APC truncation mutants have impaired AXIN binding
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
CD28 dependent PI3K/Akt signaling
Constitutive PI3K/AKT Signaling in Cancer
CRMPs in Sema3A signaling
CTLA4 inhibitory signaling
deactivation of the beta-catenin transactivating complex
Degradation of beta-catenin by the destruction complex
disassembly of the destruction complex and recruitment of AXIN to the membrane
Downregulation of ERBB2:ERBB3 signaling
G beta:gamma signalling through PI3Kgamma
GPVI-mediated activation cascade
Inhibition of TSC complex formation by PKB
misspliced GSK3beta mutants stabilize beta-catenin
Negative regulation of the PI3K/AKT network
PDE3B signalling
PIP3 activates AKT signaling
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
Translocation of GLUT4 to the plasma membrane
truncations of AMER1 destabilize the destruction complex
VEGFR2 mediated vascular permeability

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