UCSF

ZINC64548614

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 30 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) 2.88 6.53 -17.92 1 8 0 103 419.466 4

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 7 0.38 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 31 0.35 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 11 0.37 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.38 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1020 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 187 0.31 Binding ≤ 1μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 31 0.35 Binding ≤ 1μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 11 0.37 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 8 0.38 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 1020 0.28 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 187 0.31 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 31 0.35 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 11 0.37 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 8 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
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
G beta:gamma signalling through PI3Kgamma
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.