UCSF

ZINC36144292

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 30 No

Popular Name: benzyl benzyl

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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) 4.18 6.91 -21.79 1 7 0 89 406.438 4 ↓
Hi High (pH 8-9.5) 4.18 6.17 -31.37 2 7 1 86 407.446 4 ↓
Lo Low (pH 4.5-6) 4.18 7.13 -105.25 3 7 2 87 408.454 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 1800 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cytosolic sensors of pathogen-associated DNA
IRF3-mediated induction of type I IFN
Nonhomologous End-joining (NHEJ)
Processing of DNA ends prior to end rejoining

Rings

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

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