UCSF

ZINC01536772

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 15 Yes

Popular Name: 1H-Purine-2,6-dione, 3,7-dihydro-3-butyl-; 3,7-Dihydro-3-butyl-1H-purine-2,6-dione; 3-Butylxanthine; 3-n-Butylxanthine; D 4031; LS-126612 1H-Purine-2,6-dione, 3,7-dihydro…

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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) 0.42 -2.13 -11.18 2 6 0 83 208.221 3 ↓
Mid Mid (pH 6-8) 0.42 -1.85 -51.07 3 6 1 84 209.229 3 ↓

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 8300 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 8300 0.47 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (s) signalling events
NGF-independant TRKA activation

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