UCSF

ZINC12405291

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 20 Yes

Popular Name: 8-cyclopropyl-1,3-dipropyl-7H-purine-2,6-dione 8-cyclopropyl-1,3-dipropyl-7H-pu…

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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) 2.21 -0.43 -8.16 1 6 0 73 276.34 5 ↓
Mid Mid (pH 6-8) 2.21 -0.22 -36.6 2 6 1 74 277.348 5 ↓

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 2 0.61 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 706 0.43 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.52 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.46 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1.5 0.62 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 706 0.43 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1.5 0.62 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 706 0.43 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 42 0.52 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 240 0.46 Functional ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 240 0.46 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% )