UCSF

ZINC36124060

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 31 Yes

Popular Name: 8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-9H-purine-2,6-dione 8-(1-benzylpyrazol-4-yl)-1,3-dib…

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) 4.96 12.74 -11.69 1 8 0 91 420.517 9 ↓

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 1400 0.26 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 890 0.27 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 890 0.27 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 980 0.27 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1400 0.26 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 890 0.27 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 980 0.27 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

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.