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PubMed code 18042384

Compile data set for download or QSAR
Found 60 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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0.770n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50228326
PNG
(CHEMBL1795055 | CHEMBL285436 | {(2-{Carboxymethyl-...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(O)=O)CC(=O)NCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C24H32N6O10S2/c25-41(37,38)19-5-1-17(2-6-19)11-27-21(31)13-29(15-23(33)34)9-10-30(16-24(35)36)14-22(32)28-12-18-3-7-20(8-4-18)42(26,39)40/h1-8H,9-16H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H2,25,37,38)(H2,26,39,40)
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0.890n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50228325
PNG
(CHEMBL1795059 | CHEMBL34546 | {(2-{Carboxymethyl-[...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2nnc(s2)S(N)(=O)=O)CC(O)=O)s1
Show InChI InChI=1S/C14H20N10O10S4/c15-37(31,32)13-21-19-11(35-13)17-7(25)3-23(5-9(27)28)1-2-24(6-10(29)30)4-8(26)18-12-20-22-14(36-12)38(16,33)34/h1-6H2,(H,27,28)(H,29,30)(H2,15,31,32)(H2,16,33,34)(H,17,19,25)(H,18,20,26)
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2.10n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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2.80n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50097287
PNG
(CHEMBL432083 | Zinc{{2-[Carboxymethyl-(2-{carboxym...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2nnc(s2)S(N)(=O)=O)CC(O)=O)CC(O)=O)s1
Show InChI InChI=1S/C18H27N11O12S4/c19-44(38,39)17-25-23-15(42-17)21-10(30)5-28(8-13(34)35)3-1-27(7-12(32)33)2-4-29(9-14(36)37)6-11(31)22-16-24-26-18(43-16)45(20,40)41/h1-9H2,(H,32,33)(H,34,35)(H,36,37)(H2,19,38,39)(H2,20,40,41)(H,21,23,30)(H,22,24,31)
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2.80n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50228326
PNG
(CHEMBL1795055 | CHEMBL285436 | {(2-{Carboxymethyl-...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(O)=O)CC(=O)NCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C24H32N6O10S2/c25-41(37,38)19-5-1-17(2-6-19)11-27-21(31)13-29(15-23(33)34)9-10-30(16-24(35)36)14-22(32)28-12-18-3-7-20(8-4-18)42(26,39)40/h1-8H,9-16H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H2,25,37,38)(H2,26,39,40)
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3n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50228324
PNG
(CHEMBL1795058 | CHEMBL34016 | {(2-{Carboxymethyl-[...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C22H28N6O10S2/c23-39(35,36)17-5-1-15(2-6-17)25-19(29)11-27(13-21(31)32)9-10-28(14-22(33)34)12-20(30)26-16-3-7-18(8-4-16)40(24,37)38/h1-8H,9-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38)
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3.20n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10881
PNG
(CHEMBL288100 | METHAZOLAMIDE | MZA3 | Methazolamid...)
Show SMILES CC(=O)N=c1sc(nn1C)S(N)(=O)=O |w:3.2|
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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3.40n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50097277
PNG
(((2-{Carboxymethyl-[2-(carboxymethyl-{[2-(4-sulfam...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C30H43N7O12S2/c31-50(46,47)24-5-1-22(2-6-24)9-11-33-26(38)17-36(20-29(42)43)15-13-35(19-28(40)41)14-16-37(21-30(44)45)18-27(39)34-12-10-23-3-7-25(8-4-23)51(32,48)49/h1-8H,9-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H2,31,46,47)(H2,32,48,49)
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3.90n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50097276
PNG
(CHEMBL286449 | Zinc: {{2-[Carboxymethyl-(2-{carbox...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C28H39N7O12S2/c29-48(44,45)22-5-1-20(2-6-22)13-31-24(36)15-34(18-27(40)41)11-9-33(17-26(38)39)10-12-35(19-28(42)43)16-25(37)32-14-21-3-7-23(8-4-21)49(30,46)47/h1-8H,9-19H2,(H,31,36)(H,32,37)(H,38,39)(H,40,41)(H,42,43)(H2,29,44,45)(H2,30,46,47)
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4n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50097280
PNG
(CHEMBL284694 | V{{2-[Carboxymethyl-(2-{carboxymeth...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H35N7O12S2/c27-46(42,43)20-5-1-18(2-6-20)29-22(34)13-32(16-25(38)39)11-9-31(15-24(36)37)10-12-33(17-26(40)41)14-23(35)30-19-3-7-21(8-4-19)47(28,44)45/h1-8H,9-17H2,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H2,27,42,43)(H2,28,44,45)
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4.40n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50228327
PNG
(CHEMBL285962 | {(2-{carboxymethyl-[(3-sulfamoyl-ph...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2cccc(c2)S(N)(=O)=O)CC(O)=O)c1
Show InChI InChI=1S/C22H28N6O10S2/c23-39(35,36)17-5-1-3-15(9-17)25-19(29)11-27(13-21(31)32)7-8-28(14-22(33)34)12-20(30)26-16-4-2-6-18(10-16)40(24,37)38/h1-6,9-10H,7-8,11-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38)
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4.80n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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5.70n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50097308
PNG
(CHEMBL287145 | {{2-[carboxymethyl-(2-{carboxymethy...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2cccc(c2)S(N)(=O)=O)CC(O)=O)CC(O)=O)c1
Show InChI InChI=1S/C26H35N7O12S2/c27-46(42,43)20-5-1-3-18(11-20)29-22(34)13-32(16-25(38)39)9-7-31(15-24(36)37)8-10-33(17-26(40)41)14-23(35)30-19-4-2-6-21(12-19)47(28,44)45/h1-6,11-12H,7-10,13-17H2,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H2,27,42,43)(H2,28,44,45)
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6.80n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50228326
PNG
(CHEMBL1795055 | CHEMBL285436 | {(2-{Carboxymethyl-...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(O)=O)CC(=O)NCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C24H32N6O10S2/c25-41(37,38)19-5-1-17(2-6-19)11-27-21(31)13-29(15-23(33)34)9-10-30(16-24(35)36)14-22(32)28-12-18-3-7-20(8-4-18)42(26,39)40/h1-8H,9-16H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H2,25,37,38)(H2,26,39,40)
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7.30n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50097277
PNG
(((2-{Carboxymethyl-[2-(carboxymethyl-{[2-(4-sulfam...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C30H43N7O12S2/c31-50(46,47)24-5-1-22(2-6-24)9-11-33-26(38)17-36(20-29(42)43)15-13-35(19-28(40)41)14-16-37(21-30(44)45)18-27(39)34-12-10-23-3-7-25(8-4-23)51(32,48)49/h1-8H,9-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H2,31,46,47)(H2,32,48,49)
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7.5n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50228324
PNG
(CHEMBL1795058 | CHEMBL34016 | {(2-{Carboxymethyl-[...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C22H28N6O10S2/c23-39(35,36)17-5-1-15(2-6-17)25-19(29)11-27(13-21(31)32)9-10-28(14-22(33)34)12-20(30)26-16-3-7-18(8-4-16)40(24,37)38/h1-8H,9-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38)
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7.80n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50228327
PNG
(CHEMBL285962 | {(2-{carboxymethyl-[(3-sulfamoyl-ph...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2cccc(c2)S(N)(=O)=O)CC(O)=O)c1
Show InChI InChI=1S/C22H28N6O10S2/c23-39(35,36)17-5-1-3-15(9-17)25-19(29)11-27(13-21(31)32)7-8-28(14-22(33)34)12-20(30)26-16-4-2-6-18(10-16)40(24,37)38/h1-6,9-10H,7-8,11-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38)
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7.90n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
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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8n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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8.20n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50097287
PNG
(CHEMBL432083 | Zinc{{2-[Carboxymethyl-(2-{carboxym...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2nnc(s2)S(N)(=O)=O)CC(O)=O)CC(O)=O)s1
Show InChI InChI=1S/C18H27N11O12S4/c19-44(38,39)17-25-23-15(42-17)21-10(30)5-28(8-13(34)35)3-1-27(7-12(32)33)2-4-29(9-14(36)37)6-11(31)22-16-24-26-18(43-16)45(20,40)41/h1-9H2,(H,32,33)(H,34,35)(H,36,37)(H2,19,38,39)(H2,20,40,41)(H,21,23,30)(H,22,24,31)
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8.30n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50097280
PNG
(CHEMBL284694 | V{{2-[Carboxymethyl-(2-{carboxymeth...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H35N7O12S2/c27-46(42,43)20-5-1-18(2-6-20)29-22(34)13-32(16-25(38)39)11-9-31(15-24(36)37)10-12-33(17-26(40)41)14-23(35)30-19-3-7-21(8-4-19)47(28,44)45/h1-8H,9-17H2,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H2,27,42,43)(H2,28,44,45)
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8.40n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50228325
PNG
(CHEMBL1795059 | CHEMBL34546 | {(2-{Carboxymethyl-[...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2nnc(s2)S(N)(=O)=O)CC(O)=O)s1
Show InChI InChI=1S/C14H20N10O10S4/c15-37(31,32)13-21-19-11(35-13)17-7(25)3-23(5-9(27)28)1-2-24(6-10(29)30)4-8(26)18-12-20-22-14(36-12)38(16,33)34/h1-6H2,(H,27,28)(H,29,30)(H2,15,31,32)(H2,16,33,34)(H,17,19,25)(H,18,20,26)
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8.5n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50228325
PNG
(CHEMBL1795059 | CHEMBL34546 | {(2-{Carboxymethyl-[...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2nnc(s2)S(N)(=O)=O)CC(O)=O)s1
Show InChI InChI=1S/C14H20N10O10S4/c15-37(31,32)13-21-19-11(35-13)17-7(25)3-23(5-9(27)28)1-2-24(6-10(29)30)4-8(26)18-12-20-22-14(36-12)38(16,33)34/h1-6H2,(H,27,28)(H,29,30)(H2,15,31,32)(H2,16,33,34)(H,17,19,25)(H,18,20,26)
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8.60n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50097276
PNG
(CHEMBL286449 | Zinc: {{2-[Carboxymethyl-(2-{carbox...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C28H39N7O12S2/c29-48(44,45)22-5-1-20(2-6-22)13-31-24(36)15-34(18-27(40)41)11-9-33(17-26(38)39)10-12-35(19-28(42)43)16-25(37)32-14-21-3-7-23(8-4-21)49(30,46)47/h1-8H,9-19H2,(H,31,36)(H,32,37)(H,38,39)(H,40,41)(H,42,43)(H2,29,44,45)(H2,30,46,47)
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8.70n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50228327
PNG
(CHEMBL285962 | {(2-{carboxymethyl-[(3-sulfamoyl-ph...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2cccc(c2)S(N)(=O)=O)CC(O)=O)c1
Show InChI InChI=1S/C22H28N6O10S2/c23-39(35,36)17-5-1-3-15(9-17)25-19(29)11-27(13-21(31)32)7-8-28(14-22(33)34)12-20(30)26-16-4-2-6-18(10-16)40(24,37)38/h1-6,9-10H,7-8,11-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38)
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9n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50228324
PNG
(CHEMBL1795058 | CHEMBL34016 | {(2-{Carboxymethyl-[...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C22H28N6O10S2/c23-39(35,36)17-5-1-15(2-6-17)25-19(29)11-27(13-21(31)32)9-10-28(14-22(33)34)12-20(30)26-16-3-7-18(8-4-16)40(24,37)38/h1-8H,9-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38)
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9n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50228328
PNG
(([2-(Carboxymethyl-{[2-(4-sulfamoyl-phenyl)-ethylc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H36N6O10S2/c27-43(39,40)21-5-1-19(2-6-21)9-11-29-23(33)15-31(17-25(35)36)13-14-32(18-26(37)38)16-24(34)30-12-10-20-3-7-22(8-4-20)44(28,41)42/h1-8H,9-18H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H2,27,39,40)(H2,28,41,42)
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9.40n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50097277
PNG
(((2-{Carboxymethyl-[2-(carboxymethyl-{[2-(4-sulfam...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C30H43N7O12S2/c31-50(46,47)24-5-1-22(2-6-24)9-11-33-26(38)17-36(20-29(42)43)15-13-35(19-28(40)41)14-16-37(21-30(44)45)18-27(39)34-12-10-23-3-7-25(8-4-23)51(32,48)49/h1-8H,9-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H2,31,46,47)(H2,32,48,49)
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9.5n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50097308
PNG
(CHEMBL287145 | {{2-[carboxymethyl-(2-{carboxymethy...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2cccc(c2)S(N)(=O)=O)CC(O)=O)CC(O)=O)c1
Show InChI InChI=1S/C26H35N7O12S2/c27-46(42,43)20-5-1-3-18(11-20)29-22(34)13-32(16-25(38)39)9-7-31(15-24(36)37)8-10-33(17-26(40)41)14-23(35)30-19-4-2-6-21(12-19)47(28,44)45/h1-6,11-12H,7-10,13-17H2,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H2,27,42,43)(H2,28,44,45)
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9.60n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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10n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50228324
PNG
(CHEMBL1795058 | CHEMBL34016 | {(2-{Carboxymethyl-[...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C22H28N6O10S2/c23-39(35,36)17-5-1-15(2-6-17)25-19(29)11-27(13-21(31)32)9-10-28(14-22(33)34)12-20(30)26-16-3-7-18(8-4-16)40(24,37)38/h1-8H,9-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38)
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10.7n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50228325
PNG
(CHEMBL1795059 | CHEMBL34546 | {(2-{Carboxymethyl-[...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2nnc(s2)S(N)(=O)=O)CC(O)=O)s1
Show InChI InChI=1S/C14H20N10O10S4/c15-37(31,32)13-21-19-11(35-13)17-7(25)3-23(5-9(27)28)1-2-24(6-10(29)30)4-8(26)18-12-20-22-14(36-12)38(16,33)34/h1-6H2,(H,27,28)(H,29,30)(H2,15,31,32)(H2,16,33,34)(H,17,19,25)(H,18,20,26)
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11n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50228327
PNG
(CHEMBL285962 | {(2-{carboxymethyl-[(3-sulfamoyl-ph...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(O)=O)CC(=O)Nc2cccc(c2)S(N)(=O)=O)CC(O)=O)c1
Show InChI InChI=1S/C22H28N6O10S2/c23-39(35,36)17-5-1-3-15(9-17)25-19(29)11-27(13-21(31)32)7-8-28(14-22(33)34)12-20(30)26-16-4-2-6-18(10-16)40(24,37)38/h1-6,9-10H,7-8,11-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38)
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11.3n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50097277
PNG
(((2-{Carboxymethyl-[2-(carboxymethyl-{[2-(4-sulfam...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C30H43N7O12S2/c31-50(46,47)24-5-1-22(2-6-24)9-11-33-26(38)17-36(20-29(42)43)15-13-35(19-28(40)41)14-16-37(21-30(44)45)18-27(39)34-12-10-23-3-7-25(8-4-23)51(32,48)49/h1-8H,9-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H2,31,46,47)(H2,32,48,49)
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11.4n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50097287
PNG
(CHEMBL432083 | Zinc{{2-[Carboxymethyl-(2-{carboxym...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2nnc(s2)S(N)(=O)=O)CC(O)=O)CC(O)=O)s1
Show InChI InChI=1S/C18H27N11O12S4/c19-44(38,39)17-25-23-15(42-17)21-10(30)5-28(8-13(34)35)3-1-27(7-12(32)33)2-4-29(9-14(36)37)6-11(31)22-16-24-26-18(43-16)45(20,40)41/h1-9H2,(H,32,33)(H,34,35)(H,36,37)(H2,19,38,39)(H2,20,40,41)(H,21,23,30)(H,22,24,31)
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13.4n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10881
PNG
(CHEMBL288100 | METHAZOLAMIDE | MZA3 | Methazolamid...)
Show SMILES CC(=O)N=c1sc(nn1C)S(N)(=O)=O |w:3.2|
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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14n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(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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22n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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25n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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25n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10881
PNG
(CHEMBL288100 | METHAZOLAMIDE | MZA3 | Methazolamid...)
Show SMILES CC(=O)N=c1sc(nn1C)S(N)(=O)=O |w:3.2|
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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27n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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34n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10857
PNG
(4-aminobenzene-1-sulfonamide | CHEMBL21 | Sulfanil...)
Show SMILES Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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37n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50097280
PNG
(CHEMBL284694 | V{{2-[Carboxymethyl-(2-{carboxymeth...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H35N7O12S2/c27-46(42,43)20-5-1-18(2-6-20)29-22(34)13-32(16-25(38)39)11-9-31(15-24(36)37)10-12-33(17-26(40)41)14-23(35)30-19-3-7-21(8-4-19)47(28,44)45/h1-8H,9-17H2,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H2,27,42,43)(H2,28,44,45)
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46n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10881
PNG
(CHEMBL288100 | METHAZOLAMIDE | MZA3 | Methazolamid...)
Show SMILES CC(=O)N=c1sc(nn1C)S(N)(=O)=O |w:3.2|
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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50n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50097276
PNG
(CHEMBL286449 | Zinc: {{2-[Carboxymethyl-(2-{carbox...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C28H39N7O12S2/c29-48(44,45)22-5-1-20(2-6-22)13-31-24(36)15-34(18-27(40)41)11-9-33(17-26(38)39)10-12-35(19-28(42)43)16-25(37)32-14-21-3-7-23(8-4-21)49(30,46)47/h1-8H,9-19H2,(H,31,36)(H,32,37)(H,38,39)(H,40,41)(H,42,43)(H2,29,44,45)(H2,30,46,47)
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62n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50097308
PNG
(CHEMBL287145 | {{2-[carboxymethyl-(2-{carboxymethy...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2cccc(c2)S(N)(=O)=O)CC(O)=O)CC(O)=O)c1
Show InChI InChI=1S/C26H35N7O12S2/c27-46(42,43)20-5-1-3-18(11-20)29-22(34)13-32(16-25(38)39)9-7-31(15-24(36)37)8-10-33(17-26(40)41)14-23(35)30-19-4-2-6-21(12-19)47(28,44)45/h1-6,11-12H,7-10,13-17H2,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H2,27,42,43)(H2,28,44,45)
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69n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM29278
PNG
(CHEMBL310671 | Garantose | SAC | Saccharimide | Sa...)
Show SMILES O=C1NS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
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103n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10857
PNG
(4-aminobenzene-1-sulfonamide | CHEMBL21 | Sulfanil...)
Show SMILES Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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240n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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250n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10857
PNG
(4-aminobenzene-1-sulfonamide | CHEMBL21 | Sulfanil...)
Show SMILES Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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294n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50097280
PNG
(CHEMBL284694 | V{{2-[Carboxymethyl-(2-{carboxymeth...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C26H35N7O12S2/c27-46(42,43)20-5-1-18(2-6-20)29-22(34)13-32(16-25(38)39)11-9-31(15-24(36)37)10-12-33(17-26(40)41)14-23(35)30-19-3-7-21(8-4-19)47(28,44)45/h1-8H,9-17H2,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H2,27,42,43)(H2,28,44,45)
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386n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50228326
PNG
(CHEMBL1795055 | CHEMBL285436 | {(2-{Carboxymethyl-...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(O)=O)CC(=O)NCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C24H32N6O10S2/c25-41(37,38)19-5-1-17(2-6-19)11-27-21(31)13-29(15-23(33)34)9-10-30(16-24(35)36)14-22(32)28-12-18-3-7-20(8-4-18)42(26,39)40/h1-8H,9-16H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)(H2,25,37,38)(H2,26,39,40)
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438n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50097287
PNG
(CHEMBL432083 | Zinc{{2-[Carboxymethyl-(2-{carboxym...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2nnc(s2)S(N)(=O)=O)CC(O)=O)CC(O)=O)s1
Show InChI InChI=1S/C18H27N11O12S4/c19-44(38,39)17-25-23-15(42-17)21-10(30)5-28(8-13(34)35)3-1-27(7-12(32)33)2-4-29(9-14(36)37)6-11(31)22-16-24-26-18(43-16)45(20,40)41/h1-9H2,(H,32,33)(H,34,35)(H,36,37)(H2,19,38,39)(H2,20,40,41)(H,21,23,30)(H,22,24,31)
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487n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50097276
PNG
(CHEMBL286449 | Zinc: {{2-[Carboxymethyl-(2-{carbox...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NCc2ccc(cc2)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc1
Show InChI InChI=1S/C28H39N7O12S2/c29-48(44,45)22-5-1-20(2-6-22)13-31-24(36)15-34(18-27(40)41)11-9-33(17-26(38)39)10-12-35(19-28(42)43)16-25(37)32-14-21-3-7-23(8-4-21)49(30,46)47/h1-8H,9-19H2,(H,31,36)(H,32,37)(H,38,39)(H,40,41)(H,42,43)(H2,29,44,45)(H2,30,46,47)
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575n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50097308
PNG
(CHEMBL287145 | {{2-[carboxymethyl-(2-{carboxymethy...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Nc2cccc(c2)S(N)(=O)=O)CC(O)=O)CC(O)=O)c1
Show InChI InChI=1S/C26H35N7O12S2/c27-46(42,43)20-5-1-3-18(11-20)29-22(34)13-32(16-25(38)39)9-7-31(15-24(36)37)8-10-33(17-26(40)41)14-23(35)30-19-4-2-6-21(12-19)47(28,44)45/h1-6,11-12H,7-10,13-17H2,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)(H2,27,42,43)(H2,28,44,45)
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578n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM29278
PNG
(CHEMBL310671 | Garantose | SAC | Saccharimide | Sa...)
Show SMILES O=C1NS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
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633n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM29278
PNG
(CHEMBL310671 | Garantose | SAC | Saccharimide | Sa...)
Show SMILES O=C1NS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
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5.95E+3n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM29278
PNG
(CHEMBL310671 | Garantose | SAC | Saccharimide | Sa...)
Show SMILES O=C1NS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
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1.85E+4n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10857
PNG
(4-aminobenzene-1-sulfonamide | CHEMBL21 | Sulfanil...)
Show SMILES Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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2.50E+4n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay


Bioorg Med Chem Lett 18: 836-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.025
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%