UCSF

ZINC12405694

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 23 Yes

Popular Name: 1,3-dihexyl-7H-purine-2,6-dione 1,3-dihexyl-7H-purine-2,6-dione

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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) 4.89 0.78 -10.59 1 6 0 73 320.437 10 ↓
Mid Mid (pH 6-8) 4.89 1.06 -50.36 2 6 1 74 321.445 10 ↓

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 1260 0.36 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7580 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1260 0.36 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 7580 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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