UCSF

ZINC29037255

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 33 Yes

Popular Name: 1,3-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione 1,3-dipropyl-8-[1-[[3-(trifluoro…

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) 4.71 12.22 -13.61 1 8 0 91 460.46 8 ↓

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 170 0.29 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 400 0.27 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.33 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 150 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 160 0.29 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 400 0.27 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 14 0.33 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 140 0.29 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 160 0.29 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 400 0.27 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 14 0.33 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 140 0.29 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% )