UCSF

ZINC64540183

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 41 No

Popular Name: 9-[[(1S,4S)-4-(2-octadecoxyethoxy)-4-oxo-3,6-dioxa-4$l^{5}-phosphacyclohex-1-yl]methyl]purine-2,6-di 9-[[(1S,4S)-4-(2-octadecoxyethox…

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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) 7.62 16.62 -24.49 4 11 0 150 596.754 23 ↓
Lo Low (pH 4.5-6) 7.62 17.11 -42.85 5 11 1 151 597.762 23 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 27 0.26 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 8 0.28 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 5 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50530 Z50530 Human Herpesvirus 5 0.7 0.31 Functional ≤ 10μM
Z50517 Z50517 Human Herpesvirus 5 Strain AD169 27 0.26 Functional ≤ 10μM
Z50600 Z50600 Vaccinia Virus 5 0.28 Functional ≤ 10μM

Rings

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

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