UCSF

ZINC45356794

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 27 Yes

Popular Name: 4-Piperidinamine, 4-[[4-(1,1-dimethylethyl)phenyl]methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)- 4-Piperidinamine, 4-[[4-(1,1-dim…

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CAS Number: 885500-00-5

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) 4.16 10.28 -47.51 4 5 1 72 364.517 4 ↓
Lo Low (pH 4.5-6) 4.16 10.75 -87.71 5 5 2 74 365.525 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 27 0.39 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 27 0.39 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 27 0.39 Binding ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 1000 0.31 ADME/T ≤ 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
CD28 dependent PI3K/Akt signaling
Constitutive PI3K/AKT Signaling in Cancer
CTLA4 inhibitory signaling
CYP2E1 reactions
deactivation of the beta-catenin transactivating complex
Downregulation of ERBB2:ERBB3 signaling
G beta:gamma signalling through PI3Kgamma
GPVI-mediated activation cascade
Inhibition of TSC complex formation by PKB
Negative regulation of the PI3K/AKT network
PDE3B signalling
PIP3 activates AKT signaling
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Translocation of GLUT4 to the plasma membrane
VEGFR2 mediated vascular permeability
Xenobiotics

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

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