UCSF

ZINC66123296

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 23 No

Popular Name: (2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-purin-9-yl)tetrahydrothiophene-3,4-diol (2R,3R,4S)-2-(6-amino-2-hex-1-yn…

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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) 1.62 4.75 -13.73 4 7 0 110 333.417 3 ↓

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 7 0.50 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 12 0.48 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.48 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 7.19 0.50 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 11.8 0.48 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 7.19 0.50 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 11.8 0.48 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 12 0.48 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 10000 0.30 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

Rings

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

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