UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6R)-4-ethylamino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonami (4R,6R)-4-ethylamino-6-(3-methox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.45 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 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) -0.04 -1.8 -74.78 4 7 1 120 383.537 7 ↓
Hi High (pH 8-9.5) -0.04 -2.37 -50.85 2 7 -1 113 381.521 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6R)-4-ethylamino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonami (4S,6R)-4-ethylamino-6-(3-methox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.45 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 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) -0.04 -1.72 -73.87 4 7 1 120 383.537 7 ↓
Hi High (pH 8-9.5) -0.04 -2.24 -54.89 2 7 -1 113 381.521 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6S)-4-ethylamino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonami (4R,6S)-4-ethylamino-6-(3-methox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.45 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 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) -0.04 -1.73 -74.62 4 7 1 120 383.537 7 ↓
Hi High (pH 8-9.5) -0.04 -2.46 -51.8 2 7 -1 113 381.521 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6S)-4-ethylamino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonami (4S,6S)-4-ethylamino-6-(3-methox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.45 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 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) -0.04 -1.73 -72.81 4 7 1 120 383.537 7 ↓
Hi High (pH 8-9.5) -0.04 -2.22 -54.09 2 7 -1 113 381.521 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoy 6-[ethyl-[(4R,6R)-6-methyl-7,7-d…

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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 400 0.30 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 17 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 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) 0.47 1.83 -51.82 2 10 -1 168 472.546 5 ↓
Hi High (pH 8-9.5) 0.47 2.32 -103.67 1 10 -2 165 471.538 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[ethyl-[(4S,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoy 6-[ethyl-[(4S,6R)-6-methyl-7,7-d…

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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 400 0.30 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 17 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 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) 0.47 1.97 -59.92 2 10 -1 168 472.546 5 ↓
Hi High (pH 8-9.5) 0.47 2.45 -111.14 1 10 -2 165 471.538 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[ethyl-[(4R,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoy 6-[ethyl-[(4R,6S)-6-methyl-7,7-d…

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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 400 0.30 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 17 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 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) 0.47 2.13 -56 2 10 -1 168 472.546 5 ↓
Hi High (pH 8-9.5) 0.47 2.62 -105.73 1 10 -2 165 471.538 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoy 6-[ethyl-[(4S,6S)-6-methyl-7,7-d…

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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 400 0.30 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 17 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 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) 0.47 1.83 -59.58 2 10 -1 168 472.546 5 ↓
Hi High (pH 8-9.5) 0.47 2.31 -111.11 1 10 -2 165 471.538 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S,6S)-6-Methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]acetamide N-[(4S,6S)-6-Methyl-7,7-dioxo-5,…

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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) -0.18 0.84 -16.82 1 4 0 63 259.352 1 ↓

Parameters Provided:

ring.id = 11783
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 = 11783 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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