UCSF

ZINC13861860

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 21 Yes

Popular Name: (2R,3R,4S,5R)-2-[6-amino-2-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3R,4S,5R)-2-[6-amino-2-(hydr…

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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) -1.41 -7.88 -17.88 6 10 0 160 297.271 3 ↓
Lo Low (pH 4.5-6) -1.41 -11.71 -31.29 7 10 1 161 298.279 3 ↓

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 10 0.53 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 21 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10.1 0.53 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 20.5 0.51 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10.1 0.53 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 20.5 0.51 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% )