UCSF

ZINC49019690

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 22nd, 2010 26 Yes

Popular Name: (2S,3R,4S,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2S,3R,4S,5R)-2-[2-hex-1-ynyl-6-…

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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 0.64 -16.59 4 9 0 126 361.402 5 ↓

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 327 0.35 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1230 0.32 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 327 0.35 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1.1 0.48 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 327 0.35 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1230 0.32 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1.1 0.48 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

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