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Compile Data Set for Download or QSAR

Found 26097 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase' AND taxid = 9606   
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))
BDBM50423789
PNG
(4-Pentyl-Benzenesulfonamide | 4-Pentylbenzenesulfo...)
Show SMILES CCCCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C11H17NO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3,(H2,12,13,14)
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0.000800n/an/an/an/an/an/an/an/a



The University of Tokushima Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2


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


(Homo sapiens (human))
BDBM50423789
PNG
(4-Pentyl-Benzenesulfonamide | 4-Pentylbenzenesulfo...)
Show SMILES CCCCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C11H17NO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3,(H2,12,13,14)
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0.000800n/an/an/an/an/an/an/an/a



The University of Tokushima Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2


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


(Homo sapiens (human))
BDBM50423788
PNG
(4-Butyl-Benzenesulfonamide | 4-Butylbenzenesulfona...)
Show SMILES CCCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13)
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0.00500n/an/an/an/an/an/an/an/a



The University of Tokushima Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2


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


(Homo sapiens (human))
BDBM50423788
PNG
(4-Butyl-Benzenesulfonamide | 4-Butylbenzenesulfona...)
Show SMILES CCCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13)
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0.00500n/an/an/an/an/an/an/an/a



The University of Tokushima Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2


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


(Homo sapiens (human))
BDBM50114862
PNG
(CHEMBL3608874)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc(o1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H15N3O5S/c15-23(19,20)11-3-1-10(2-4-11)12-9-16-13(22-12)14(18)17-5-7-21-8-6-17/h1-4,9H,5-8H2,(H2,15,19,20)
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0.00800n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114861
PNG
(CHEMBL3608873)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc(o1)C(=O)N1CCCC1
Show InChI InChI=1S/C14H15N3O4S/c15-22(19,20)11-5-3-10(4-6-11)12-9-16-13(21-12)14(18)17-7-1-2-8-17/h3-6,9H,1-2,7-8H2,(H2,15,19,20)
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0.00900n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50114861
PNG
(CHEMBL3608873)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc(o1)C(=O)N1CCCC1
Show InChI InChI=1S/C14H15N3O4S/c15-22(19,20)11-5-3-10(4-6-11)12-9-16-13(21-12)14(18)17-7-1-2-8-17/h3-6,9H,1-2,7-8H2,(H2,15,19,20)
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0.0100n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50114862
PNG
(CHEMBL3608874)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc(o1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H15N3O5S/c15-23(19,20)11-3-1-10(2-4-11)12-9-16-13(22-12)14(18)17-5-7-21-8-6-17/h1-4,9H,5-8H2,(H2,15,19,20)
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0.0100n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114859
PNG
(CHEMBL3608871)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc(o1)C1CC1
Show InChI InChI=1S/C12H12N2O3S/c13-18(15,16)10-5-3-8(4-6-10)11-7-14-12(17-11)9-1-2-9/h3-7,9H,1-2H2,(H2,13,15,16)
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0.0100n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114869
PNG
(CHEMBL3608881)
Show SMILES Cc1ccc(cc1S(N)(=O)=O)-c1cnc(o1)C(=O)N1CCCC1
Show InChI InChI=1S/C15H17N3O4S/c1-10-4-5-11(8-13(10)23(16,20)21)12-9-17-14(22-12)15(19)18-6-2-3-7-18/h4-5,8-9H,2-3,6-7H2,1H3,(H2,16,20,21)
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0.0100n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114855
PNG
(CHEMBL3608892)
Show SMILES NS(=O)(=O)c1cc(cs1)-c1cnc(o1)C1CCC1
Show InChI InChI=1S/C11H12N2O3S2/c12-18(14,15)10-4-8(6-17-10)9-5-13-11(16-9)7-2-1-3-7/h4-7H,1-3H2,(H2,12,14,15)
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0.0100n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114850
PNG
(CHEMBL3608887)
Show SMILES NS(=O)(=O)c1ccc(s1)-c1cnc(o1)C1CCC1
Show InChI InChI=1S/C11H12N2O3S2/c12-18(14,15)10-5-4-9(17-10)8-6-13-11(16-8)7-2-1-3-7/h4-7H,1-3H2,(H2,12,14,15)
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0.0100n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114851
PNG
(CHEMBL3608888)
Show SMILES NS(=O)(=O)c1ccc(s1)-c1cnc(o1)C(=O)N1CCCC1
Show InChI InChI=1S/C12H13N3O4S2/c13-21(17,18)10-4-3-9(20-10)8-7-14-11(19-8)12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H2,13,17,18)
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0.0100n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114853
PNG
(CHEMBL3608890)
Show SMILES Cc1ncc(o1)-c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C8H8N2O3S2/c1-5-10-3-7(13-5)6-2-8(14-4-6)15(9,11)12/h2-4H,1H3,(H2,9,11,12)
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0.0100n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114846
PNG
(CHEMBL3608883)
Show SMILES COc1ccc(cc1S(N)(=O)=O)-c1cnc(o1)C(=O)N1CCCC1
Show InChI InChI=1S/C15H17N3O5S/c1-22-11-5-4-10(8-13(11)24(16,20)21)12-9-17-14(23-12)15(19)18-6-2-3-7-18/h4-5,8-9H,2-3,6-7H2,1H3,(H2,16,20,21)
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0.0100n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114860
PNG
(CHEMBL3608872)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc(o1)C1CCC1
Show InChI InChI=1S/C13H14N2O3S/c14-19(16,17)11-6-4-9(5-7-11)12-8-15-13(18-12)10-2-1-3-10/h4-8,10H,1-3H2,(H2,14,16,17)
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0.0200n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114856
PNG
(CHEMBL3608893)
Show SMILES NS(=O)(=O)c1cc(cs1)-c1cnc(o1)C(=O)N1CCCC1
Show InChI InChI=1S/C12H13N3O4S2/c13-21(17,18)10-5-8(7-20-10)9-6-14-11(19-9)12(16)15-3-1-2-4-15/h5-7H,1-4H2,(H2,13,17,18)
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0.0200n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114852
PNG
(CHEMBL3608889)
Show SMILES NS(=O)(=O)c1ccc(s1)-c1cnc(o1)C(=O)N1CCOCC1
Show InChI InChI=1S/C12H13N3O5S2/c13-22(17,18)10-2-1-9(21-10)8-7-14-11(20-8)12(16)15-3-5-19-6-4-15/h1-2,7H,3-6H2,(H2,13,17,18)
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0.0200n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114857
PNG
(CHEMBL3608894)
Show SMILES NS(=O)(=O)c1cc(cs1)-c1cnc(o1)C(=O)N1CCOCC1
Show InChI InChI=1S/C12H13N3O5S2/c13-22(17,18)10-5-8(7-21-10)9-6-14-11(20-9)12(16)15-1-3-19-4-2-15/h5-7H,1-4H2,(H2,13,17,18)
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0.0300n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50423787
PNG
(4-Propyl-Benzenesulfonamide | 4-Propylbenzenesulfo...)
Show SMILES CCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)
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0.0300n/an/an/an/an/an/an/an/a



The University of Tokushima Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2


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


(Homo sapiens (human))
BDBM50423787
PNG
(4-Propyl-Benzenesulfonamide | 4-Propylbenzenesulfo...)
Show SMILES CCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)
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0.0300n/an/an/an/an/an/an/an/a



The University of Tokushima Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50114853
PNG
(CHEMBL3608890)
Show SMILES Cc1ncc(o1)-c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C8H8N2O3S2/c1-5-10-3-7(13-5)6-2-8(14-4-6)15(9,11)12/h2-4H,1H3,(H2,9,11,12)
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0.0500n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50114858
PNG
(CHEMBL3608870)
Show SMILES Cc1ncc(o1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C10H10N2O3S/c1-7-12-6-10(15-7)8-2-4-9(5-3-8)16(11,13)14/h2-6H,1H3,(H2,11,13,14)
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0.0500n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50415863
PNG
(CHEMBL358263)
Show SMILES CCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
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0.0500n/an/an/an/an/an/an/an/a



The University of Tokushima Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2


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


(Homo sapiens (human))
BDBM50415863
PNG
(CHEMBL358263)
Show SMILES CCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
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0.0500n/an/an/an/an/an/an/an/a



The University of Tokushima Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2


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


(Homo sapiens (human))
BDBM50114847
PNG
(CHEMBL3608884)
Show SMILES COc1ccc(cc1S(N)(=O)=O)-c1cnc(o1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H17N3O6S/c1-22-11-3-2-10(8-13(11)25(16,20)21)12-9-17-14(24-12)15(19)18-4-6-23-7-5-18/h2-3,8-9H,4-7H2,1H3,(H2,16,20,21)
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0.0500n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method


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


(Homo sapiens (human))
BDBM50106422
PNG
(CHEMBL3601892)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2cccs2)n1C1CCCCC1
Show InChI InChI=1S/C19H21N3O2S3/c20-27(23,24)16-10-8-14(9-11-16)21-19-22(15-5-2-1-3-6-15)17(13-26-19)18-7-4-12-25-18/h4,7-13,15H,1-3,5-6H2,(H2,20,23,24)/b21-19-
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0.0700n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2


Citation and Details
More data for this
Ligand-Target Pair
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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0.0800 -59.9n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


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


(Homo sapiens (human))
BDBM11404
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES COCCCN(CCOC)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O
Show InChI InChI=1S/C15H25N3O6S3/c1-17-13(11-18(6-8-24-3)5-4-7-23-2)9-12-10-14(26(16,19)20)25-15(12)27(17,21)22/h9-10H,4-8,11H2,1-3H3,(H2,16,19,20)
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0.0800 -59.9n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50114857
PNG
(CHEMBL3608894)
Show SMILES NS(=O)(=O)c1cc(cs1)-c1cnc(o1)C(=O)N1CCOCC1
Show InChI InChI=1S/C12H13N3O5S2/c13-22(17,18)10-5-8(7-21-10)9-6-14-11(20-9)12(16)15-1-3-19-4-2-15/h5-7H,1-4H2,(H2,13,17,18)
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0.0900n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method


Citation and Details
More data for this
Ligand-Target Pair
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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0.100 -59.4n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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0.100 -59.4n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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0.110 -59.1n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


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


(Homo sapiens (human))
BDBM11419
PNG
(2-[(4-Methoxyphenyl)methyl]-3-[(4-morpholinyl)meth...)
Show SMILES COc1ccc(CN2C(CN3CCOCC3)=Cc3cc(sc3S2(=O)=O)S(N)(=O)=O)cc1
Show InChI InChI=1S/C19H23N3O6S3/c1-27-17-4-2-14(3-5-17)12-22-16(13-21-6-8-28-9-7-21)10-15-11-18(30(20,23)24)29-19(15)31(22,25)26/h2-5,10-11H,6-9,12-13H2,1H3,(H2,20,23,24)
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0.110 -59.1n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50153970
PNG
(4-(4,6-Diethoxy-[1,3,5]triazin-2-ylamino)-benzenes...)
Show SMILES CCOc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc(OCC)n1
Show InChI InChI=1S/C13H17N5O4S/c1-3-21-12-16-11(17-13(18-12)22-4-2)15-9-5-7-10(8-6-9)23(14,19)20/h5-8H,3-4H2,1-2H3,(H2,14,19,20)(H,15,16,17,18)
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0.120n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21


Citation and Details
More data for this
Ligand-Target Pair
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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0.120 -58.9n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


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


(Homo sapiens (human))
BDBM11418
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES COCCCN1C(Cn2ccnc2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H18N4O5S3/c1-23-6-2-4-18-12(9-17-5-3-16-10-17)7-11-8-13(25(15,19)20)24-14(11)26(18,21)22/h3,5,7-8,10H,2,4,6,9H2,1H3,(H2,15,19,20)
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0.120 -58.9n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


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


(Homo sapiens (human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
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0.130 -58.7n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


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


(Homo sapiens (human))
BDBM50041045
PNG
((4S,6S)-4-Ethylamino-7,7-dioxo-6-propyl-4,5,6,7-te...)
Show SMILES CCC[C@H]1C[C@H](NCC)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C12H20N2O4S3/c1-3-5-8-6-10(14-4-2)9-7-11(21(13,17)18)19-12(9)20(8,15)16/h7-8,10,14H,3-6H2,1-2H3,(H2,13,17,18)/t8-,10-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)


J Med Chem 37: 1035-54 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50153971
PNG
(4-(4,6-Dichloro-[1,3,5]triazin-2-ylamino)-benzenes...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
Show InChI InChI=1S/C9H7Cl2N5O2S/c10-7-14-8(11)16-9(15-7)13-5-1-3-6(4-2-5)19(12,17)18/h1-4H,(H2,12,17,18)(H,13,14,15,16)
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0.150n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50153971
PNG
(4-(4,6-Dichloro-[1,3,5]triazin-2-ylamino)-benzenes...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
Show InChI InChI=1S/C9H7Cl2N5O2S/c10-7-14-8(11)16-9(15-7)13-5-1-3-6(4-2-5)19(12,17)18/h1-4H,(H2,12,17,18)(H,13,14,15,16)
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0.150n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50153971
PNG
(4-(4,6-Dichloro-[1,3,5]triazin-2-ylamino)-benzenes...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
Show InChI InChI=1S/C9H7Cl2N5O2S/c10-7-14-8(11)16-9(15-7)13-5-1-3-6(4-2-5)19(12,17)18/h1-4H,(H2,12,17,18)(H,13,14,15,16)
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0.150n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21


Citation and Details
More data for this
Ligand-Target Pair
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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PubMed
0.150 -58.3n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


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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0.150 -58.3n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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PubMed
0.150 -58.3n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Citation and Details
More data for this
Ligand-Target Pair
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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Article
PubMed
0.150 -58.3n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.160 -58.2n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


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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0.160 -58.2n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


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


(Homo sapiens (human))
BDBM50107375
PNG
(CHEMBL3601459)
Show SMILES CC(=O)N1N=C(CC1c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccccc1
Show InChI InChI=1/C21H20ClN5O3S/c1-13-20(19-12-18(25-26(19)14(2)28)15-6-4-3-5-7-15)21(22)27(24-13)16-8-10-17(11-9-16)31(23,29)30/h3-11,19H,12H2,1-2H3,(H2,23,29,30)
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0.170n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


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


(Homo sapiens (human))
BDBM50041037
PNG
((4S,6R)-4-Ethylamino-7,7-dioxo-6-propyl-4,5,6,7-te...)
Show SMILES CCC[C@@H]1C[C@H](NCC)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C12H20N2O4S3/c1-3-5-8-6-10(14-4-2)9-7-11(21(13,17)18)19-12(9)20(8,15)16/h7-8,10,14H,3-6H2,1-2H3,(H2,13,17,18)/t8-,10+/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)


J Med Chem 37: 1035-54 (1994)

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