UCSF

ZINC13821347

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 21 Yes

Popular Name: 1H-Purine-2,6,dione, 3,7-dihydro-3-methyl-8-phenyl-1-propyl-; 3,7-Dihydro-3-methyl-8-phenyl-1-propyl-1H-purine-2,6,dione; 3-Methyl-1-propyl-8-phenylxanthine; LS-127051 1H-Purine-2,6,dione, 3,7-dihydro…

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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) 2.99 7.87 -8.49 1 6 0 73 284.319 3 ↓
Mid Mid (pH 6-8) 2.99 8.3 -36.19 2 6 1 74 285.327 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 7 0.54 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 553 0.42 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 553 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 6.96 0.54 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 553 0.42 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 553 0.42 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 6.96 0.54 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 553 0.42 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 553 0.42 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% )