UCSF

ZINC49808675

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2010 44 No

Popular Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-…

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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) -3.59 -5.34 -154.12 8 21 -2 323 663.43 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1A-1-E Alcohol Dehydrogenase Alpha Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.20 Binding ≤ 10μM
DHE3-1-E Glutamate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADH1A_HUMAN P07327 Alcohol Dehydrogenase Alpha Chain, Human 400 0.20 Binding ≤ 1μM
ADH1A_HUMAN P07327 Alcohol Dehydrogenase Alpha Chain, Human 400 0.20 Binding ≤ 10μM
DHE3_BOVIN P00366 Glutamate Dehydrogenase, Bovin 3400 0.17 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir metabolism
Amino acid synthesis and interconversion (transamination)
Ethanol oxidation

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