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Analogs

4475229
4475229

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Popular Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(norbornan-7-ylamino)purin-9-yl]tetrahydrofuran-3,4-diol (2R,3S,4R,5R)-2-(hydroxymethyl)-…

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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 0 0.00 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 229 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.48 0.50 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 229 0.36 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 103 0.38 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.48 0.50 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 229 0.36 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 103 0.38 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) 1.05 0.72 -14.89 4 9 0 126 361.402 4 ↓

Parameters Provided:

ring.id = 223825
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 = 223825 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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