UCSF

ZINC28827209

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 26 Yes

Popular Name: (2R,3R,4S,5R)-2-[6-[[(1R,4S,5S)-7-azabicyclo[2.2.1]heptan-5-yl]amino]purin-9-yl]-5-(hydroxymethyl)te (2R,3R,4S,5R)-2-[6-[[(1R,4S,5S)-…

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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) -0.20 -1.43 -53 6 10 1 142 363.398 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 51 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7800 0.28 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 51 0.39 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 51 0.39 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 7800 0.28 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 35 0.40 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% )