UCSF

ZINC68244543

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2011 26 Yes

Popular Name: VE-821 VE-821

Find On: PubMed — Wikipedia — Google

CAS Number: 1232410-49-9

Other Names:

MFCD19443686

N/A

VE 821

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) 1.51 3.19 -15.73 3 7 0 115 368.418 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Target ATM/ATR Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.41 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATR_HUMAN Q13535 Serine-protein Kinase ATR, Human 26 0.41 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 4400 0.29 Binding ≤ 10μM
ATR_HUMAN Q13535 Serine-protein Kinase ATR, Human 26 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Cytosolic sensors of pathogen-associated DNA
G2/M DNA damage checkpoint
IRF3-mediated induction of type I IFN
Meiotic synapsis
Nonhomologous End-joining (NHEJ)
Processing of DNA ends prior to end rejoining
Regulation of HSF1-mediated heat shock response
Regulation of the Fanconi anemia pathway

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

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