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Compile Data Set for Download or QSAR

Found 26304 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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PubMed
n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration


J Med Chem 37: 240-7 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50367851
PNG
(CHEMBL1788291)
Show SMILES CCN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C9H14N2O4S3/c1-2-11-7-3-4-17(12,13)9-6(7)5-8(16-9)18(10,14)15/h5,7,11H,2-4H2,1H3,(H2,10,14,15)/t7-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C


J Med Chem 32: 2510-3 (1989)

More data for this
Ligand-Target Pair
Carbonic Anhydrase IX


(Homo sapiens (human))
BDBM10881
PNG
(CHEMBL288100 | METHAZOLAMIDE | MZA3 | Methazolamid...)
Show SMILES CC(=O)N=c1sc(nn1C)S(N)(=O)=O
Show InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)
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PubMed
n/an/a 0.25n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM10882
PNG
(6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...)
Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
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n/an/a 0.300n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length carbonic anhydrase-2 in human erythrocytes


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM10882
PNG
(6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...)
Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)


J Med Chem 30: 591-7 (1987)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic Anhydrase IX


(Homo sapiens (human))
BDBM50430551
PNG
(CHEMBL2336905)
Show SMILES Cc1ccc(cc1S(N)(=O)=O)-c1nnc(Nc2ccc(cc2)S(N)(=O)=O)c2ccccc12
Show InChI InChI=1S/C21H19N5O4S2/c1-13-6-7-14(12-19(13)32(23,29)30)20-17-4-2-3-5-18(17)21(26-25-20)24-15-8-10-16(11-9-15)31(22,27)28/h2-12H,1H3,(H,24,26)(H2,22,27,28)(H2,23,29,30)
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n/an/a 0.480n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration


J Med Chem 37: 240-7 (1994)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C


J Med Chem 32: 2510-3 (1989)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Human Carbonic anhydrase II (HCA II)


J Med Chem 37: 1035-54 (1994)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50043902
PNG
(3-(2-Morpholin-4-yl-ethyl)-4,4-dioxo-1,2,3,4-tetra...)
Show SMILES NS(=O)(=O)c1cc2NCC(CCN3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C12H19N3O5S3/c13-23(18,19)11-7-10-12(21-11)22(16,17)9(8-14-10)1-2-15-3-5-20-6-4-15/h7,9,14H,1-6,8H2,(H2,13,18,19)
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n/an/a 0.580n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration


J Med Chem 37: 240-7 (1994)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11425
PNG
(2-(3-Hydroxyphenyl)-3-[(2-propynylamino)methyl]-2H...)
Show SMILES NS(=O)(=O)c1cc2C=C(CNCC#C)N(c3cccc(O)c3)S(=O)(=O)c2s1
Show InChI InChI=1S/C16H15N3O5S3/c1-2-6-18-10-13-7-11-8-15(26(17,21)22)25-16(11)27(23,24)19(13)12-4-3-5-14(20)9-12/h1,3-5,7-9,18,20H,6,10H2,(H2,17,21,22)
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n/an/a 0.600n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM13073
PNG
(2000-07790 | 3-nitro-4-(2-oxopyrrolidin-1-yl)benze...)
Show SMILES NS(=O)(=O)c1ccc(N2CCCC2=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)
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n/an/a 0.620n/an/an/an/a7.425



University of Marburg



Assay Description
Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11413
PNG
(2-Cyclohexyl-3-[(4-morpholinyl)methyl]-2H-thieno[3...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(C3CCCCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C17H25N3O5S3/c18-27(21,22)16-11-13-10-15(12-19-6-8-25-9-7-19)20(14-4-2-1-3-5-14)28(23,24)17(13)26-16/h10-11,14H,1-9,12H2,(H2,18,21,22)
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n/an/a 0.790n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50017729
PNG
(4-Ethylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*...)
Show SMILES CCNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C9H14N2O4S3/c1-2-11-7-3-4-17(12,13)9-6(7)5-8(16-9)18(10,14)15/h5,7,11H,2-4H2,1H3,(H2,10,14,15)
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C


J Med Chem 32: 2510-3 (1989)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM13077
PNG
(5-(thiophene-2-sulfonyl)thiophene-2-sulfonamide | ...)
Show SMILES NS(=O)(=O)c1ccc(s1)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C8H7NO4S4/c9-17(12,13)8-4-3-7(15-8)16(10,11)6-2-1-5-14-6/h1-5H,(H2,9,12,13)
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n/an/a 0.810n/an/an/an/a7.425



University of Marburg



Assay Description
Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11394
PNG
(2-[2-(4-Morpholinyl)ethyl]-2H-thieno[3,2-e]-1,2-th...)
Show SMILES NS(=O)(=O)c1cc2C=CN(CCN3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C12H17N3O5S3/c13-22(16,17)11-9-10-1-2-15(23(18,19)12(10)21-11)4-3-14-5-7-20-8-6-14/h1-2,9H,3-8H2,(H2,13,16,17)
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n/an/a 0.820n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM13068
PNG
(0049-01 | 5-(thiophen-2-ylsulfanyl)thiophene-2-sul...)
Show SMILES NS(=O)(=O)c1ccc(Sc2cccs2)s1
Show InChI InChI=1S/C8H7NO2S4/c9-15(10,11)8-4-3-7(14-8)13-6-2-1-5-12-6/h1-5H,(H2,9,10,11)
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n/an/a 0.890n/an/an/an/a7.425



University of Marburg



Assay Description
Initial rates of 4-nitrophenyl acetate hydrolysis catalyzed by different CA isozymes were monitored spectrophotometrically at 400 nm. A molar absorpt...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11393
PNG
(2-[2-[Bis(2-methoxyethyl)amino]ethyl]-2H-thieno[3,...)
Show SMILES COCCN(CCOC)CCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H23N3O6S3/c1-22-9-7-16(8-10-23-2)5-6-17-4-3-12-11-13(25(15,18)19)24-14(12)26(17,20)21/h3-4,11H,5-10H2,1-2H3,(H2,15,18,19)
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n/an/a 0.910n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11405
PNG
(2-Ethyl-3-[[bis(2-hydroxyethyl)amino]methyl]-2H-th...)
Show SMILES CCN1C(CN(CCO)CCO)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H21N3O6S3/c1-2-16-11(9-15(3-5-17)4-6-18)7-10-8-12(24(14,19)20)23-13(10)25(16,21)22/h7-8,17-18H,2-6,9H2,1H3,(H2,14,19,20)
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n/an/a 0.960n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11395
PNG
(2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,1-dioxo-2H-1...)
Show SMILES CC(=O)N1CCN(CCN2C=Cc3cc(sc3S2(=O)=O)S(N)(=O)=O)CC1
Show InChI InChI=1S/C14H20N4O5S3/c1-11(19)17-7-4-16(5-8-17)6-9-18-3-2-12-10-13(25(15,20)21)24-14(12)26(18,22)23/h2-3,10H,4-9H2,1H3,(H2,15,20,21)
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n/an/a 0.960n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11411
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CC=C)S(=O)(=O)c2s1
Show InChI InChI=1S/C14H19N3O5S3/c1-2-3-17-12(10-16-4-6-22-7-5-16)8-11-9-13(24(15,18)19)23-14(11)25(17,20)21/h2,8-9H,1,3-7,10H2,(H2,15,18,19)
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n/an/a 0.990n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic Anhydrase IX


(Homo sapiens (human))
BDBM10882
PNG
(6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...)
Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
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n/an/a 0.990n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant carbonic anhydrase-9 catalytic domain (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11401
PNG
(2-Ethyl-3-[[bis(2-methoxyethyl)amino]methyl]-2H-th...)
Show SMILES CCN1C(CN(CCOC)CCOC)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C15H25N3O6S3/c1-4-18-13(11-17(5-7-23-2)6-8-24-3)9-12-10-14(26(16,19)20)25-15(12)27(18,21)22/h9-10H,4-8,11H2,1-3H3,(H2,16,19,20)
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n/an/a 1.04n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11422
PNG
(2-(3,4-Dimethoxyphenyl)-3-[(4-morpholinyl)methyl]-...)
Show SMILES COc1ccc(cc1OC)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C19H23N3O7S3/c1-27-16-4-3-14(11-17(16)28-2)22-15(12-21-5-7-29-8-6-21)9-13-10-18(31(20,23)24)30-19(13)32(22,25)26/h3-4,9-11H,5-8,12H2,1-2H3,(H2,20,23,24)
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n/an/a 1.05n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11399
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES COCCN(CC=C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O
Show InChI InChI=1S/C14H21N3O5S3/c1-4-5-17(6-7-22-3)10-12-8-11-9-13(24(15,18)19)23-14(11)25(20,21)16(12)2/h4,8-9H,1,5-7,10H2,2-3H3,(H2,15,18,19)
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n/an/a 1.11n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11400
PNG
(2-Ethyl-3-[(4-morpholinyl)methyl]-2H-thieno[3,2-e]...)
Show SMILES CCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H19N3O5S3/c1-2-16-11(9-15-3-5-21-6-4-15)7-10-8-12(23(14,17)18)22-13(10)24(16,19)20/h7-8H,2-6,9H2,1H3,(H2,14,17,18)
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n/an/a 1.11n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11390
PNG
(2-(3-Hydroxyphenyl)-3-(4-morpholinylmethyl)-2H-thi...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3cccc(O)c3)S(=O)(=O)c2s1
Show InChI InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)
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n/an/a 1.15n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11421
PNG
(2-(3-Methoxyphenyl)-3-[(2-hydroxyethylamino)methyl...)
Show SMILES COc1cccc(c1)N1C(CNCCO)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C16H19N3O6S3/c1-25-14-4-2-3-12(9-14)19-13(10-18-5-6-20)7-11-8-15(27(17,21)22)26-16(11)28(19,23)24/h2-4,7-9,18,20H,5-6,10H2,1H3,(H2,17,21,22)
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n/an/a 1.16n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11398
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES COCCN(C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O
Show InChI InChI=1S/C12H19N3O5S3/c1-14(4-5-20-3)8-10-6-9-7-11(22(13,16)17)21-12(9)23(18,19)15(10)2/h6-7H,4-5,8H2,1-3H3,(H2,13,16,17)
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n/an/a 1.17n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50017725
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration


J Med Chem 37: 240-7 (1994)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50405850
PNG
(CHEMBL84649)
Show SMILES COC(C)(C)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C12H14N2O5S2/c1-12(2,18-3)10(15)19-7-4-5-8-9(6-7)20-11(14-8)21(13,16)17/h4-6H,1-3H3,(H2,13,16,17)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50405844
PNG
(CHEMBL84151)
Show SMILES CN(C)OS(=O)(=O)c1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H11N3O5S3/c1-12(2)17-20(15,16)6-3-4-7-8(5-6)18-9(11-7)19(10,13)14/h3-5H,1-2H3,(H2,10,13,14)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C


J Med Chem 32: 2510-3 (1989)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50405867
PNG
(CHEMBL84600)
Show SMILES CCOC(C)(C)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S2/c1-4-19-13(2,3)11(16)20-8-5-6-9-10(7-8)21-12(15-9)22(14,17)18/h5-7H,4H2,1-3H3,(H2,14,17,18)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11406
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES CCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H21N3O5S3/c1-2-3-17-12(10-16-4-6-22-7-5-16)8-11-9-13(24(15,18)19)23-14(11)25(17,20)21/h8-9H,2-7,10H2,1H3,(H2,15,18,19)
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n/an/a 1.24n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11391
PNG
(2-(3-Methoxyphenyl)-3-[(4-morpholinyl)methyl]-2H-t...)
Show SMILES COc1cccc(c1)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
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n/an/a 1.27n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11392
PNG
((4R)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4...)
Show SMILES COCCCN1C[C@H](N)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C10H17N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5,8H,2-4,6,11H2,1H3,(H2,12,14,15)/t8-/m0/s1
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n/an/a 1.28n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50452418
PNG
(CHEMBL2092886)
Show SMILES NS(=O)(=O)c1cc2[C@@H](O)CCS(=O)(=O)c2s1
Show InChI InChI=1S/C7H9NO5S3/c8-16(12,13)6-3-4-5(9)1-2-15(10,11)7(4)14-6/h3,5,9H,1-2H2,(H2,8,12,13)/t5-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C


J Med Chem 32: 2510-3 (1989)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50405861
PNG
(CHEMBL309608)
Show SMILES COCCOC(C)(C)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C14H18N2O6S2/c1-14(2,21-7-6-20-3)12(17)22-9-4-5-10-11(8-9)23-13(16-10)24(15,18)19/h4-5,8H,6-7H2,1-3H3,(H2,15,18,19)
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n/an/a 1.40n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11412
PNG
(2-(cyclopropylmethyl)-3-(morpholin-4-ylmethyl)-1,1...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CC3CC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C15H21N3O5S3/c16-25(19,20)14-8-12-7-13(10-17-3-5-23-6-4-17)18(9-11-1-2-11)26(21,22)15(12)24-14/h7-8,11H,1-6,9-10H2,(H2,16,19,20)
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n/an/a 1.41n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11409
PNG
(2-(1-Methylethyl)-3-[(4-morpholinyl)methyl]-2H-thi...)
Show SMILES CC(C)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H21N3O5S3/c1-10(2)17-12(9-16-3-5-22-6-4-16)7-11-8-13(24(15,18)19)23-14(11)25(17,20)21/h7-8,10H,3-6,9H2,1-2H3,(H2,15,18,19)
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Article
PubMed
n/an/a 1.46n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11407
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES CCCN1C(CN(CCOC)CCOC)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C16H27N3O6S3/c1-4-5-19-14(12-18(6-8-24-2)7-9-25-3)10-13-11-15(27(17,20)21)26-16(13)28(19,22)23/h10-11H,4-9,12H2,1-3H3,(H2,17,20,21)
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Article
PubMed
n/an/a 1.48n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50406451
PNG
(CHEMBL104754)
Show SMILES NS(=O)(=O)c1ccc(SCCCCO)c(F)c1
Show InChI InChI=1S/C10H14FNO3S2/c11-9-7-8(17(12,14)15)3-4-10(9)16-6-2-1-5-13/h3-4,7,13H,1-2,5-6H2,(H2,12,14,15)
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PubMed
n/an/a 1.5n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II using pH stat assay


J Med Chem 34: 3098-105 (1991)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50017728
PNG
(7,7-Dioxo-4-propylamino-4,5,6,7-tetrahydro-7lambda...)
Show SMILES CCCNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C10H16N2O4S3/c1-2-4-12-8-3-5-18(13,14)10-7(8)6-9(17-10)19(11,15)16/h6,8,12H,2-5H2,1H3,(H2,11,15,16)
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n/an/a 1.5n/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C


J Med Chem 32: 2510-3 (1989)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11423
PNG
(2-[(4-Morpholinyl)phenyl]-3-[(4-morpholinyl)methyl...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3ccc(cc3)N3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C21H26N4O6S3/c22-33(26,27)20-14-16-13-19(15-23-5-9-30-10-6-23)25(34(28,29)21(16)32-20)18-3-1-17(2-4-18)24-7-11-31-12-8-24/h1-4,13-14H,5-12,15H2,(H2,22,26,27)
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n/an/a 1.5n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50043912
PNG
(3-{2-[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethy...)
Show SMILES COCCOCCN(CCOC)CCC1CNc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C16H29N3O7S3/c1-24-7-5-19(6-8-26-10-9-25-2)4-3-13-12-18-14-11-15(29(17,22)23)27-16(14)28(13,20)21/h11,13,18H,3-10,12H2,1-2H3,(H2,17,22,23)
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration


J Med Chem 37: 240-7 (1994)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11408
PNG
(1,1-dioxo-3-[(prop-2-yn-1-ylamino)methyl]-2-propyl...)
Show SMILES CCCN1C(CNCC#C)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H17N3O4S3/c1-3-5-15-9-11-7-10-8-12(22(14,17)18)21-13(10)23(19,20)16(11)6-4-2/h1,7-8,15H,4-6,9H2,2H3,(H2,14,17,18)
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Article
PubMed
n/an/a 1.52n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50405854
PNG
(CHEMBL311904)
Show SMILES CN(C)C(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C10H11N3O4S2/c1-13(2)10(14)17-6-3-4-7-8(5-6)18-9(12-7)19(11,15)16/h3-5H,1-2H3,(H2,11,15,16)
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PubMed
n/an/a 1.60n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibition of human Carbonic Anhydrase II


J Med Chem 32: 2486-92 (1989)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50405859
PNG
(CHEMBL83708)
Show SMILES CCCCCCCC(=O)Oc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C15H20N2O4S2/c1-2-3-4-5-6-7-14(18)21-11-8-9-12-13(10-11)22-15(17-12)23(16,19)20/h8-10H,2-7H2,1H3,(H2,16,19,20)
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PubMed
n/an/a 1.60n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Carbonic anhydrase II


J Med Chem 32: 2486-92 (1989)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11410
PNG
(1,1-dioxo-3-[(prop-2-yn-1-ylamino)methyl]-2-(propa...)
Show SMILES CC(C)N1C(CNCC#C)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H17N3O4S3/c1-4-5-15-8-11-6-10-7-12(22(14,17)18)21-13(10)23(19,20)16(11)9(2)3/h1,6-7,9,15H,5,8H2,2-3H3,(H2,14,17,18)
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Article
PubMed
n/an/a 1.60n/an/an/an/a7.24



Alcon Research, Ltd.



Assay Description
The assay measured the rate of CO2 hydration by determining the addition rate of a NaOH solution using a Radiometer VIT 90 titration system. The enzy...


Citation and Details
More data for this
Ligand-Target Pair
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