UCSF

ZINC05114734

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 21st, 2006 28 No

Popular Name: (E)-3-(4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenyl)-2-propenoic acid; (E)-4-(1,2,3,6-Tetrahydro-2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)cinnamic acid; 2-Propenoic acid, 3-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)pheny (E)-3-(4-(2,3,6,7-Tetrahydro-2,6…

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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) 3.84 10.43 -51.91 1 8 -1 113 381.412 7 ↓
Mid Mid (pH 6-8) 3.84 10.84 -74.53 2 8 0 114 382.42 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 15 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 800 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.36 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 30 0.38 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.34 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.30 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.36 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 15 0.39 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 800 0.30 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 60 0.36 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 30 0.38 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 15 0.39 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 800 0.30 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 60 0.36 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 30 0.38 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 140 0.34 Functional ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 15 0.39 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 800 0.30 Functional ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 190 0.34 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 60 0.36 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 30 0.38 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% )