UCSF

ZINC49116309

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 24th, 2010 24 Yes

Popular Name: 9-benzyl-2-(p-tolyl)-7H-purin-8-one 9-benzyl-2-(p-tolyl)-7H-purin-8-one

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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) 3.69 10.3 -8.97 1 5 0 64 316.364 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 316 0.38 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 316.227766 0.38 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 316.227766 0.38 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 501.187234 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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