UCSF

ZINC13809481

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 21 Yes

Popular Name: 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]pyrrolo[5,4-d]pyrimidine-5-carb 4-amino-7-[(2R,3R,4S,5R)-3,4-dih…

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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) -1.17 -3.38 -14.51 6 9 0 150 293.283 2 ↓
Lo Low (pH 4.5-6) -1.17 -3.11 -32.03 7 9 1 151 294.291 2 ↓
Lo Low (pH 4.5-6) -1.17 -6.67 -28.98 7 9 1 151 294.291 2 ↓

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 460 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 460 0.42 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 460 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine salvage

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