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Popular Name: 6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1,3-benzothiazole-2-sulfonamide 6-(5,7-dioxopyrrolo[3,4-b]pyridi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 12 0.46 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 9 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 12 0.46 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 4 0.49 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 9 0.47 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 12 0.46 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 4 0.49 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 9 0.47 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) 0.88 -0.4 -16.72 2 8 0 125 360.376 2 ↓
Hi High (pH 8-9.5) 0.88 0.09 -51.62 1 8 -1 123 359.368 2 ↓

Parameters Provided:

ring.id = 228582
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 = 228582 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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