UCSF

ZINC28757999

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 23 Yes

Popular Name: 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-7-(phenylmethyl)-; BRN 1229021; LS-127034; Xanthine, 7-benzyl-3-isobutyl-1-methyl- 1H-Purine-2,6-dione, 3,7-dihydro…

Find On: PubMed — Wikipedia — Google

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) 2.78 10.82 -12.05 0 6 0 62 312.373 4 ↓

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 9000 0.31 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.31 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 6900 0.31 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 7500 0.31 Functional ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 7500 0.31 Functional ≤ 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% )