UCSF

ZINC12405634

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 29 Yes

Popular Name: (2S,3S,4R,5R)-5-[6-amino-2-(5-cyanopent-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-c (2S,3S,4R,5R)-5-[6-amino-2-(5-cy…

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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) -0.20 -7.89 -27.21 5 11 0 172 399.411 5 ↓
Lo Low (pH 4.5-6) -0.20 -7.75 -40.54 6 11 1 173 400.419 5 ↓
Lo Low (pH 4.5-6) -0.20 -13.67 -41.34 6 11 1 173 400.419 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 184 0.33 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2370 0.27 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 111 0.34 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 111 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 184 0.33 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 4.7 0.40 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 4.7 0.40 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 184 0.33 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 4.7 0.40 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 4.7 0.40 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 2370 0.27 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 111 0.34 Functional ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 111 0.34 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% )