UCSF

ZINC12405449

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 16 Yes

Popular Name: 1,7-dimethyl-3-propyl-purine-2,6-dione 1,7-dimethyl-3-propyl-purine-2,6…

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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) 0.94 6.59 -11.14 0 6 0 62 222.248 2 ↓
Mid Mid (pH 6-8) 0.94 7.08 -47.07 1 6 1 63 223.256 2 ↓

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 9000 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 9000 0.44 Functional ≤ 10μM

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