UCSF

ZINC48998789

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 22nd, 2010 23 Yes

Popular Name: (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[[(1R)-1-methylpropyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol (2R,3S,4R,5S)-2-(hydroxymethyl)-…

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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) 0.73 -0.47 -13.69 4 9 0 126 323.353 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.8 0.55 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.8 0.55 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

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