UCSF

ZINC66074706

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 39 Yes

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) 0.50 6.6 -33.62 2 9 1 96 534.633 7
Mid Mid (pH 6-8) 4.09 8.39 -15.98 1 9 0 93 533.625 8
Lo Low (pH 4.5-6) 0.50 8.8 -78.02 3 9 2 98 535.641 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 290 0.23 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 160 0.24 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 290 0.23 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 160 0.24 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 290 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CD28 dependent PI3K/Akt signaling
Constitutive PI3K/AKT Signaling in Cancer
Costimulation by the CD28 family
Cytosolic sensors of pathogen-associated DNA
DAP12 signaling
Downstream signal transduction
Downstream TCR signaling
G alpha (12/13) signalling events
G alpha (q) signalling events
GAB1 signalosome
GPVI-mediated activation cascade
Interleukin receptor SHC signaling
Interleukin-3, 5 and GM-CSF signaling
IRF3-mediated induction of type I IFN
Nephrin interactions
Nonhomologous End-joining (NHEJ)
PI-3K cascade
PI3K Cascade
PI3K events in ERBB2 signaling
PI3K events in ERBB4 signaling
PI3K/AKT activation
PIP3 activates AKT signaling
Processing of DNA ends prior to end rejoining
Regulation of signaling by CBL
Role of LAT2/NTAL/LAB on calcium mobilization
Role of phospholipids in phagocytosis
Signaling by constitutively active EGFR
Signaling by FGFR mutants
Signaling by FGFR1 fusion mutants
Signaling by SCF-KIT
Synthesis of PIPs at the plasma membrane
Tie2 Signaling
VEGFA-VEGFR2 Pathway

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

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