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Popular Name: N-[5-(dimethylamino)-2-(2-furyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenyl-acetamide N-[5-(dimethylamino)-2-(2-furyl)…

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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 6080 0.27 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6700 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 1050 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 6080 0.27 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 6700 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1050 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) 2.65 15.09 -16.72 1 9 0 101 363.381 5 ↓
Mid Mid (pH 6-8) 2.84 13.68 -48.74 0 9 -1 108 362.373 5 ↓
Lo Low (pH 4.5-6) 2.65 15.16 -31.91 2 9 1 103 364.389 5 ↓

Parameters Provided:

ring.id = 543638
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 = 543638 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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