UCSF

ZINC12405568

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 32 Yes

Popular Name: 3-[[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)tetrahydrofuran-2-yl]purin-6-yl]amino]methyl] 3-[[[9-[(2R,3R,4S,5S)-3,4-dihydr…

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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) -2.37 -16 -61.01 4 13 -1 192 463.452 6 ↓

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 9070 0.22 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9070 0.22 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 1310 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 9070 0.22 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 9070 0.22 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 1310 0.26 Binding ≤ 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% )