UCSF

ZINC12405452

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 17 Yes

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

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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) 1.32 1.36 -11.07 0 6 0 62 236.275 3 ↓
Mid Mid (pH 6-8) 1.32 1.64 -47.08 1 6 1 63 237.283 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 5900 0.43 Functional ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 5900 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 5900 0.43 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 5900 0.43 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% )