UCSF

ZINC12405397

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 28 Yes

Popular Name: (E)-8-(2-(3,4,5-Trimethoxyphenyl)ethenyl)-3,4-dihydro-1H-purine-2,6-dione; (E)-8-(3,4,5-Trimethoxystyryl)caffeine; 1H-Purine-2,6-dione, 3,4-dihydro-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-; LS-127059 (E)-8-(2-(3,4,5-Trimethoxyphenyl…

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Other Names:

MFCD01757929

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) 2.18 2 -16.07 0 9 0 90 386.408 5 ↓
Mid Mid (pH 6-8) 2.18 2.27 -50.87 1 9 1 91 387.416 5 ↓

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 4), Eukaryotic Eukaryotes 18 0.39 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 131 0.34 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 131 0.34 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 131 0.34 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 131 0.34 Binding ≤ 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% )