UCSF

ZINC49000123

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 22nd, 2010 32 Yes

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

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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) 2.40 6.45 -14.94 4 10 0 134 440.504 8 ↓

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 104 0.31 Binding ≤ 10μM
Z50588-2-O Canis Familiaris (cluster #2 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 104 0.31 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 104 0.31 Binding ≤ 10μM
Z50588 Z50588 Canis Familiaris 0.1 0.44 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% )