UCSF

ZINC40935593

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 37 Yes

Popular Name: 1-propyl-8-[4-[4-(p-tolylmethyl)piperazin-1-yl]sulfonylphenyl]-3,7-dihydropurine-2,6-dione 1-propyl-8-[4-[4-(p-tolylmethyl)…

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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) 3.97 7.99 -14.2 2 10 0 124 522.631 7 ↓
Mid Mid (pH 6-8) 3.48 6.74 -41.26 1 10 -1 127 521.623 7 ↓
Lo Low (pH 4.5-6) 3.97 10.22 -56.34 3 10 1 125 523.639 7 ↓

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 47 0.28 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1750 0.22 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 156 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 46.7 0.28 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 0.858 0.34 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 156 0.26 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 46.7 0.28 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1750 0.22 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 0.858 0.34 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 156 0.26 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% )