UCSF

ZINC13472701

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 25 Yes

Popular Name: (2R,3R,4R,5R)-2-(6-(Cyclopentylamino)-9H-purin-9-yl)-5-(hydroxymethyl)-3-methyltetrahydrofuran-3,4-diol (2R,3R,4R,5R)-2-(6-(Cyclopentyla…

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CAS Number: 205171-06-8

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) 0.41 0.21 -14.49 4 9 0 126 349.391 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 5 0.46 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7560 0.29 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 220 0.37 Binding ≤ 10μM
Q4VQ11-1-E A1 Adenosine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 879 0.34 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4VQ11_PIG Q4VQ11 A1 Adenosine Receptor, Pig 10 0.45 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 4.4 0.47 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 9.5 0.45 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 4.52 0.47 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 220 0.37 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 208 0.37 Binding ≤ 1μM
Q4VQ11_PIG Q4VQ11 A1 Adenosine Receptor, Pig 10 0.45 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 4.52 0.47 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 4.4 0.47 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 9.5 0.45 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 7220 0.29 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 220 0.37 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 208 0.37 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 879 0.34 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2.3 0.48 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% )

No pre-computed analogs available. Try a structural similarity search.