UCSF

ZINC49766950

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2010 42 No

Popular Name: (2S,3S,4R,5R)-N-cyclopropyl-5-[6-[[(2S)-2-(3,5-dimethoxyphenyl)-2-(o-tolyl)ethyl]amino]purin-9-yl]-3 (2S,3S,4R,5R)-N-cyclopropyl-5-[6…

Find On: PubMed — Wikipedia — Google

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) 3.26 7.5 -19.93 4 12 0 153 574.638 10 ↓

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 232 0.22 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.27 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 232 0.22 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 8.7 0.27 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 8.7 0.27 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 232 0.22 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 8.7 0.27 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 8.7 0.27 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% )