UCSF

ZINC37858692

Substance Information

In ZINC since Heavy atoms Benign functionality
December 9th, 2009 21 Yes

CAS Numbers: 154447-35-5 , [154447-35-5]

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) -0.54 5.06 -28.1 1 4 1 46 282.319 0
Mid Mid (pH 6-8) 3.05 6.85 -11.71 0 4 0 43 281.311 1

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Indications antineoplastic KeyOrganics Bioactives
Target DNA-PK Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-1-E Serine/threonine-protein Kinase MTOR (cluster #1 Of 3), Eukaryotic Eukaryotes 6400 0.35 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.35 Binding ≤ 10μM
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.35 Binding ≤ 10μM
PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.35 Binding ≤ 10μM
PK3CG-1-E PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.35 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 230 0.44 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 230 0.44 Binding ≤ 10μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 6400 0.35 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 6000 0.35 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 6000 0.35 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 6000 0.35 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 6000 0.35 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
HSF1-dependent transactivation
Interleukin receptor SHC signaling
Interleukin-3, 5 and GM-CSF signaling
IRF3-mediated induction of type I IFN
mTOR signalling
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
Release of eIF4E
Role of LAT2/NTAL/LAB on calcium mobilization
Role of phospholipids in phagocytosis
S6K1-mediated signalling
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
VEGFR2 mediated vascular permeability

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