UCSF

ZINC64549340

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 39 No

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

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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) 6.61 15.06 -22.41 4 11 0 150 568.7 21 ↓
Lo Low (pH 4.5-6) 6.61 15.55 -39.95 5 11 1 151 569.708 21 ↓

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 15 0.28 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 8 0.29 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 4 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50530 Z50530 Human Herpesvirus 5 0.7 0.33 Functional ≤ 10μM
Z50517 Z50517 Human Herpesvirus 5 Strain AD169 15 0.28 Functional ≤ 10μM
Z50600 Z50600 Vaccinia Virus 3.5 0.30 Functional ≤ 10μM

Rings

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

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