UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,2R,3S,4R,5S)-4-[6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxy-N-methyl-bicyclo[3.1.0]hexane-1-ca (1S,2R,3S,4R,5S)-4-[6-(cyclopent…

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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 34 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6420 0.27 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 13 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 34.1 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 13.1 0.41 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 10.2 0.41 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 34.1 0.39 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 6420 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 13.1 0.41 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 10.2 0.41 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) 0.42 3.19 -15.92 4 9 0 125 372.429 4 ↓

Analogs

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Popular Name: (1S,2R,3S,4R,5S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxy-N-methyl-bicyclo[3.1.0]he (1S,2R,3S,4R,5S)-4-[2-chloro-6-(…

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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 18 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3250 0.27 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 18.3 0.39 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 17.4 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3.7 0.42 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 5.8 0.41 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 18.3 0.39 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 17.4 0.39 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 3250 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3.7 0.42 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 5.8 0.41 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 8.2 0.40 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.8 0.43 Functional ≤ 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) 1.42 2.99 -15.24 4 9 0 125 406.874 4 ↓

Parameters Provided:

ring.id = 223821
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 = 223821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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