UCSF

ZINC53314247

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 24 No

Popular Name: N-[[(3R)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoro N-[[(3R)-3-amino-1-(5-methyl-7H-…

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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) 0.79 3.97 -58.26 5 7 1 102 343.333 4 ↓
Mid Mid (pH 6-8) 0.79 3.7 -12.34 4 7 0 100 342.325 4 ↓
Lo Low (pH 4.5-6) 0.79 4.44 -101.39 6 7 2 103 344.341 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 61 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 61 0.42 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 61 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.