UCSF

ZINC09229229

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 15th, 2007 21 Yes

Popular Name: 1,3-DIETHYL-8-PHENYLXANTHINE 1,3-DIETHYL-8-PHENYLXANTHINE

Find On: PubMed — Wikipedia — Google

CAS Number: 75922-48-4

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) 2.86 8.07 -8.37 1 6 0 73 284.319 3 ↓

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 3 0.57 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 860 0.40 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 860 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 3 0.57 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 32 0.50 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 836 0.41 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 836 0.41 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 62 0.48 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 3 0.57 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 32 0.50 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 836 0.41 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 836 0.41 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 62 0.48 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% )