UCSF

ZINC13827055

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 19 Yes

Popular Name: 1-(2-ethoxyethyl)-3-propyl-7H-purine-2,6-dione 1-(2-ethoxyethyl)-3-propyl-7H-pu…

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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) 1.23 6.48 -12.42 1 7 0 82 266.301 6 ↓
Mid Mid (pH 6-8) 1.23 6.97 -49.69 2 7 1 83 267.309 6 ↓

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 1900 0.42 Binding ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 70 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1900 0.42 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 70 0.53 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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