UCSF

ZINC13528439

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 19 Yes

Popular Name: (2R,3R,4S,5S)-2-(4-amino-5-bromo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-tetrahydrofuran-3,4-diol (2R,3R,4S,5S)-2-(4-amino-5-bromo…

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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) 0.82 0.14 -10.78 4 7 0 106 329.154 1 ↓
Lo Low (pH 4.5-6) 0.82 0.4 -30.32 5 7 1 108 330.162 1 ↓
Lo Low (pH 4.5-6) 0.82 -3.31 -29.83 5 7 1 108 330.162 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1994018215A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 10000 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine salvage

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