UCSF

ZINC49031319

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 28 Yes

Popular Name: (2S,3R,4S,5R)-2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-dio (2S,3R,4S,5R)-2-[6-[2-(4-aminoph…

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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) 0.40 -0.52 -15.49 6 10 0 152 386.412 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 14 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 172 0.34 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 116 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 14 0.39 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 172 0.34 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 116 0.35 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 14 0.39 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 172 0.34 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 116 0.35 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% )