UCSF

ZINC28757136

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 19 Yes

Popular Name: 7-allyl-3-isobutyl-1-methyl-purine-2,6-dione 7-allyl-3-isobutyl-1-methyl-puri…

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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) 1.83 8.41 -11.05 0 6 0 62 262.313 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8500 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 8500 0.37 Functional ≤ 10μM

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