UCSF

ZINC64548760

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 27 Yes

Popular Name: (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one (2R)-2-amino-3-(4-chlorophenyl)-…

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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) 1.85 7.62 -53.18 4 6 1 80 384.891 4 ↓
Mid Mid (pH 6-8) 1.85 7.32 -11.53 3 6 0 78 383.883 4 ↓
Lo Low (pH 4.5-6) 1.85 8.07 -91.77 5 6 2 81 385.899 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 8 0.42 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 8 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
AKT phosphorylates targets in the cytosol
AKT phosphorylates targets in the nucleus
AKT-mediated inactivation of FOXO1A
Butyrate Response Factor 1 (BRF1) destabilizes mRNA
CD28 dependent PI3K/Akt signaling
Constitutive PI3K/AKT Signaling in Cancer
CTLA4 inhibitory signaling
deactivation of the beta-catenin transactivating complex
Downregulation of ERBB2:ERBB3 signaling
eNOS activation
G beta:gamma signalling through PI3Kgamma
GPVI-mediated activation cascade
Integrin alphaIIb beta3 signaling
KSRP destabilizes mRNA
Negative regulation of the PI3K/AKT network
PIP3 activates AKT signaling
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation
Translocation of GLUT4 to the plasma membrane
VEGFR2 mediated vascular permeability

Rings

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

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