UCSF

ZINC49112944

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 24th, 2010 34 Yes

Popular Name: (2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-[(1,1,3,3-tetramethylisoindolin-5-yl)amino]purin-9-yl]tetr (2S,3S,4R,5R)-3,4-dihydroxy-N-me…

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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) 2.53 4.42 -47.13 6 11 1 151 468.538 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 1170 0.24 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 70 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 70 0.29 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1170 0.24 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 70 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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