UCSF
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Analogs

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Popular Name: (2S,3S,4R,5R)-5-[2-chloro-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-tetrahydrothiophene (2S,3S,4R,5R)-5-[2-chloro-6-(cyc…

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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 37 0.42 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4890 0.30 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 37.3 0.42 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.24 0.48 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 37.3 0.42 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 4890 0.30 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.24 0.48 Binding ≤ 10μM

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) 0.21 1.77 -15.46 4 9 0 125 384.849 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R)-5-[2-chloro-6-(cyclopropylamino)purin-9-yl]-N-ethyl-3,4-dihydroxy-tetrahydrothiophene- (2S,3S,4R,5R)-5-[2-chloro-6-(cyc…

Find On: PubMed — Wikipedia — Google

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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 3 0.46 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 604 0.33 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 3.2 0.46 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 604 0.33 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.67 0.49 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 3.2 0.46 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 604 0.33 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.67 0.49 Binding ≤ 10μM

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) 0.58 2.52 -14.9 4 9 0 125 398.876 5 ↓

Parameters Provided:

ring.id = 224061
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 224061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=224061&filter.purchasability=annotated

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