UCSF

ZINC00527234

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 19 Yes

Popular Name: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(4-pyridinyl)-; 8-(4-Pyridyl)theophylline; 8-gamma-Piridilteofillina [Italian]; 8-gamma-Pyridyltheophylline; LS-149664; Theophylline, 8-(4-pyridyl)- 1H-Purine-2,6-dione, 3,7-dihydro…

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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) 0.82 4.34 -9.62 1 7 0 86 257.253 1 ↓
Mid Mid (pH 6-8) 0.82 4.78 -41.95 2 7 1 87 258.261 1 ↓

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 35 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 35 0.55 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 35 0.55 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

No pre-computed analogs available. Try a structural similarity search.