UCSF

ZINC12405829

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 33 Yes

Popular Name: (2S,3S,4R,5R)-5-[2-[2-(4-acetylphenyl)ethynyl]-6-amino-purin-9-yl]-N-ethyl-3,4-dihydroxy-tetrahydrof (2S,3S,4R,5R)-5-[2-[2-(4-acetylp…

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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) 0.69 -8.5 -20.94 5 11 0 165 450.455 4 ↓
Lo Low (pH 4.5-6) 0.69 -8.36 -37.96 6 11 1 167 451.463 4 ↓
Lo Low (pH 4.5-6) 0.69 -14.29 -36.45 6 11 1 167 451.463 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 187 0.29 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1670 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 187 0.29 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 187 0.29 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1670 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (s) signalling events
NGF-independant TRKA activation

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