UCSF

ZINC13473627

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 22 Yes

Popular Name: 8-(4-dimethylaminophenyl)-1,3-dimethyl-7H-purine-2,6-dione 8-(4-dimethylaminophenyl)-1,3-di…

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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) 2.21 6.53 -9.31 1 7 0 76 299.334 2 ↓
Lo Low (pH 4.5-6) 2.21 7.31 -36.61 2 7 0 77 300.342 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4558051; US4567183; US5641512; WO1985002542A1 IBM Patent Data

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 2 0.55 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 289 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1.8 0.56 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 289 0.42 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1.8 0.56 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 289 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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