UCSF

ZINC15869361

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 1st, 2008 21 Yes

Popular Name: 8-(4-methoxyphenyl)-1,3-dimethyl-9H-purine-2,6-dione 8-(4-methoxyphenyl)-1,3-dimethyl…

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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) 1.68 4.2 -39.98 0 7 -1 85 285.283 2 ↓
Mid Mid (pH 6-8) 2.17 5.51 -9.73 1 7 0 82 286.291 2 ↓

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 0.58 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 394 0.43 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 394 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1.5 0.59 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 394 0.43 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1.5 0.59 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 394 0.43 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 394 0.43 Functional ≤ 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.