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Popular Name: 4-(benzenesulfonyl)-2-benzyl-3-hydroxy-isoquinolin-1-one 4-(benzenesulfonyl)-2-benzyl-3-h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 730 0.31 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 140 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 730 0.31 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 140 0.34 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 730 0.31 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 140 0.34 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) 4.05 9.1 -48.84 0 5 -1 79 390.44 4 ↓

Parameters Provided:

ring.id = 62059
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 = 62059 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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