UCSF

ZINC28827206

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 27 Yes

Popular Name: 1-[(3R)-3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]py 1-[(3R)-3-[[9-[(2R,3R,4S,5R)-3,4…

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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) -0.97 -1.76 -27.78 4 11 0 146 378.389 4 ↓

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 803 0.32 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 85 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 803 0.32 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 803 0.32 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 85 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )