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Analogs

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Popular Name: 3-[(4S,5S,8R)-8-cyclopentyl-2,6-dioxo-1-propyl-5,7,8,9-tetrahydro-4H-purin-3-yl]propyl 3-[(4S,5S,8R)-8-cyclopentyl-2,6-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1.5 0.46 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1.5 0.46 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) 2.32 8.35 -156.11 4 8 2 100 447.374 9 ↓
Hi High (pH 8-9.5) 2.32 7.02 -54.53 3 8 1 96 446.366 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4S,5R,8R)-8-cyclopentyl-2,6-dioxo-1-propyl-5,7,8,9-tetrahydro-4H-purin-3-yl]propyl 3-[(4S,5R,8R)-8-cyclopentyl-2,6-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1.5 0.46 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1.5 0.46 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) 2.32 8.06 -156.16 4 8 2 100 447.374 9 ↓
Hi High (pH 8-9.5) 2.32 6.72 -51.6 3 8 1 96 446.366 9 ↓

Parameters Provided:

ring.id = 60551
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 = 60551 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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