UCSF

ZINC00402896

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 12 Yes

Popular Name: 9-Ethyl-9H-purin-6-amine 9-Ethyl-9H-purin-6-amine

Find On: PubMed — Wikipedia — Google

CAS Number: 2715-68-6

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) 0.68 -1.86 -10.08 2 5 0 69 163.184 1 ↓
Lo Low (pH 4.5-6) -3.67 -1.71 -32.17 3 5 1 71 164.192 1 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

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 7400 0.60 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8800 0.59 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8800 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 7400 0.60 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2200 0.66 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 5600 0.61 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 5600 0.61 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% )