UCSF

ZINC48998821

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 22nd, 2010 31 Yes

Popular Name: (2S,3S,4R,5S)-N-ethyl-3,4-dihydroxy-5-[6-[[(1R)-1-methyl-2-phenyl-ethyl]amino]purin-9-yl]tetrahydrof (2S,3S,4R,5S)-N-ethyl-3,4-dihydr…

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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) 1.77 5.35 -18.17 4 10 0 134 426.477 7 ↓

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 2 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 980 0.27 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.27 Binding ≤ 10μM
Z50588-3-O Canis Familiaris (cluster #3 Of 7), Other Other 4 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 105 0.32 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 980 0.27 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 980 0.27 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 105 0.32 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 4200 0.24 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 3100 0.25 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 4200 0.24 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 3100 0.25 Binding ≤ 10μM
Z50588 Z50588 Canis Familiaris 0.41 0.42 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% )