UCSF

ZINC49014444

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 22nd, 2010 27 Yes

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

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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) 1.00 1.81 -18.7 5 10 0 148 374.401 4 ↓

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 41 0.38 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 62 0.37 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 62 0.37 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 33 0.39 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 12.6 0.41 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 12.6 0.41 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 33 0.39 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 12.6 0.41 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 12.6 0.41 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1620 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

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