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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-[4-(hydroxymethyl)cyclohexyl]-1,3-dipropyl-9H-purine-2,6-dione 8-[4-(hydroxymethyl)cyclohexyl]-…

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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 41 0.41 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 313 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 41 0.41 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 313 0.36 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 41 0.41 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 313 0.36 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) 2.51 6.7 -9.14 2 7 0 93 348.447 6 ↓

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-4-(2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)cyclohexanecarboxamide N-(2-dimethylaminoethyl)-4-(2,6-…

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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 12 0.36 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 168 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 12 0.36 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 168 0.31 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 12 0.36 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 168 0.31 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) 2.28 9.92 -49.98 3 9 1 106 433.577 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-4-(2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)cyclohexanecarboxamide N-butyl-4-(2,6-dioxo-1,3-dipropy…

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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 46 0.34 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2260 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 46 0.34 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 46 0.34 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2260 0.26 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) 3.69 10.17 -13.47 2 8 0 102 417.554 9 ↓

Parameters Provided:

ring.id = 60637
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 = 60637 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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