UCSF

ZINC49793227

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2010 42 No

Popular Name: (2S,3S,4R,5S)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-d (2S,3S,4R,5S)-5-[6-[2-[1-[(2,5-d…

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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) 4.08 10.92 -21.42 4 11 0 139 569.666 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 160 0.23 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 660 0.21 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 660 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 160 0.23 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 660 0.21 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 660 0.21 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 160 0.23 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 660 0.21 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 660 0.21 Binding ≤ 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

Rings

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

No pre-computed analogs available. Try a structural similarity search.