UCSF

ZINC03167966

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2004 20 Yes

Popular Name: dimethyl(pyren-1-ylmethyl)ammonium dimethyl(pyren-1-ylmethyl)ammonium

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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) 4.63 2.46 -41.55 1 1 1 4 260.36 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0590145B1; US5512490; WO1993021513A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50600-2-O Vaccinia Virus (cluster #2 Of 2), Other Other 5600 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50600 Z50600 Vaccinia Virus 10000 0.35 Functional ≤ 10μM

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

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