UCSF

ZINC27878144

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 21st, 2009 17 No

Popular Name: 5-bromo-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrothiophen-2-yl]pyrimidine-2,4-dione 5-bromo-1-[(2R,4R,5S)-4-hydroxy-…

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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) -0.53 -2.22 -16.65 3 6 0 95 323.168 2 ↓
Hi High (pH 8-9.5) -0.07 -4.03 -52 2 6 -1 98 322.16 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5356882; US5521163; WO1994005686A1; WO1994005687A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 440 0.52 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 5300 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50602 Z50602 Human Herpesvirus 1 5300 0.43 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 440 0.52 Functional ≤ 10μM

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