UCSF

ZINC66058778

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 29 No

Popular Name: (2R)-2-amino-3-(4-chloro-3-fluoro-phenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl (2R)-2-amino-3-(4-chloro-3-fluor…

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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) 1.96 9.65 -58.36 3 6 1 77 436.964 4 ↓
Mid Mid (pH 6-8) 1.96 9.33 -12.5 2 6 0 75 435.956 4 ↓
Lo Low (pH 4.5-6) 1.96 10.07 -102.73 4 6 2 78 437.972 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 2 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 176 0.33 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 176 0.33 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.