UCSF

ZINC48998301

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 22nd, 2010 30 Yes

Popular Name: (2S,3S,4R,5R)-N-butyl-5-[6-(1-ethylpropylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-tetrahydrofuran-2- (2S,3S,4R,5R)-N-butyl-5-[6-(1-et…

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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) 2.69 6.65 -14.18 3 10 0 126 420.514 9 ↓

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 0.37 Binding ≤ 10μM
Z50588-3-O Canis Familiaris (cluster #3 Of 7), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10 0.37 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10 0.37 Binding ≤ 10μM
Z50588 Z50588 Canis Familiaris 0.1 0.47 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% )