UCSF
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Analogs

48797276
48797276

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Popular Name: 6-(1,3,4-thiadiazol-2-ylcarbamoyl)pyridine-2-carboxylic 6-(1,3,4-thiadiazol-2-ylcarbamoy…

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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) 0.02 3.03 -50.52 1 7 -1 108 249.231 3 ↓
Hi High (pH 8-9.5) 0.09 1.12 -119.72 0 7 -2 114 248.223 3 ↓

Analogs

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

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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 36 0.50 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 6 0.55 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 21 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 36 0.50 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 6 0.55 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 21 0.51 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 36 0.50 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 6 0.55 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 21 0.51 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) -1.00 -2.15 -50.27 3 10 -1 168 328.311 4 ↓
Mid Mid (pH 6-8) -1.00 -1.68 -92.04 2 10 -2 166 327.303 4 ↓

Analogs

36756643
36756643

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Popular Name: methyl methyl

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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) 0.28 3.08 -14.83 1 7 0 94 264.266 4 ↓
Hi High (pH 8-9.5) 0.35 1.18 -52.87 0 7 -1 100 263.258 4 ↓

Analogs

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Popular Name: 3-chloro-6-ethoxy-N-(1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide 3-chloro-6-ethoxy-N-(1,3,4-thiad…

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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) 2.17 2.48 -13.38 1 6 0 77 284.728 4 ↓
Hi High (pH 8-9.5) 2.23 0.55 -46.81 0 6 -1 83 283.72 4 ↓

Analogs

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Popular Name: 3-chloro-6-ethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide 3-chloro-6-ethoxy-N-(5-methyl-1,…

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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) 1.88 3.22 -13.44 1 6 0 77 298.755 4 ↓
Hi High (pH 8-9.5) 1.95 1.27 -48.99 0 6 -1 83 297.747 4 ↓

Parameters Provided:

ring.id = 111889
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 = 111889 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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