UCSF

ZINC05114735

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 21st, 2006 26 Yes

Popular Name: 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzoic 4-(2,6-dioxo-1,3-dipropyl-7H-pur…

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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) 3.78 9.2 -49 1 8 -1 113 355.374 6 ↓
Mid Mid (pH 6-8) 3.78 9.63 -66.84 2 8 0 114 356.382 6 ↓

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 200 0.36 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 637 0.33 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.37 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 170 0.36 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 110 0.37 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 320 0.35 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 110 0.37 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 320 0.35 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 170 0.36 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 320 0.35 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 110 0.37 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 320 0.35 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 110 0.37 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 110 0.37 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% )