UCSF

ZINC07992852

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2006 26 No

Popular Name: 2-(2-chloro-6-cyclopentylamino-purin-9-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol 2-(2-chloro-6-cyclopentylamino-p…

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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) 1.41 0.26 -13.94 4 9 0 126 383.836 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 2 0.47 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.45 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9580 0.27 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 5000 0.29 Binding ≤ 10μM
Q4VQ11-1-E A1 Adenosine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.45 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1150 0.32 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 13 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4VQ11_PIG Q4VQ11 A1 Adenosine Receptor, Pig 3.6 0.45 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 3.37 0.46 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1.8 0.47 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 3.9 0.45 Binding ≤ 1μM
Q4VQ11_PIG Q4VQ11 A1 Adenosine Receptor, Pig 3.6 0.45 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1.8 0.47 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 3.37 0.46 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 9580 0.27 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 5000 0.29 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1150 0.32 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 13.1 0.42 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% )