UCSF

ZINC13826985

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 28 Yes

Popular Name: (E)-8-(2,3,4-Trimethoxystyryl)caffeine; (E)-8-(2-(2,3,4-Trimethoxyphenyl)ethenyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3,4-trimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-; LS-127060 (E)-8-(2,3,4-Trimethoxystyryl)ca…

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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) 2.19 8.32 -15.93 0 9 0 90 386.408 5 ↓
Mid Mid (pH 6-8) 2.19 8.74 -45.04 1 9 1 91 387.416 5 ↓

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 6920 0.26 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 206 0.33 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 206 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 206 0.33 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 206 0.33 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 6920 0.26 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 206 0.33 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 206 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events
G alpha (s) signalling events
NGF-independant TRKA activation

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

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