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Popular Name: 6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]pyridine-2-carboxylic 6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-…

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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 19 0.42 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 19 0.42 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 2 0.47 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 9 0.43 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 19 0.42 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 2 0.47 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 9 0.43 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) -1.62 -3.28 -59.95 4 12 -1 197 399.39 7 ↓
Mid Mid (pH 6-8) -1.44 -4.02 -162.48 2 12 -3 201 397.374 7 ↓
Mid Mid (pH 6-8) -1.62 -2.79 -99.96 3 12 -2 195 398.382 7 ↓

Parameters Provided:

ring.id = 228592
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 = 228592 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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