UCSF

ZINC48998658

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 22nd, 2010 28 Yes

Popular Name: (2S,3S,4R,5S)-5-(6-amino-2-hex-1-ynyl-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamid (2S,3S,4R,5S)-5-(6-amino-2-hex-1…

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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) 1.51 2.59 -18.73 5 10 0 148 388.428 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 44 0.37 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 26 0.38 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4380 0.27 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 596 0.31 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 596 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 130 0.34 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 105 0.35 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 2.2 0.43 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 2.2 0.43 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 105 0.35 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 25.6 0.38 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 130 0.34 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 2.2 0.43 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 105 0.35 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 2.2 0.43 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 105 0.35 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 25.6 0.38 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 4380 0.27 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 596 0.31 Functional ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 596 0.31 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% )