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PubMed code 20598552

Compile data set for download or QSAR
Found 24 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 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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PubMed
2.5n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 catalytic domain preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50264007
PNG
(CHEMBL489182 | N-(2,4-Disulfamoyl-5-trifluoromethy...)
Show SMILES COc1ccc2c(CC(=O)Nc3cc(c(cc3S(N)(=O)=O)S(N)(=O)=O)C(F)(F)F)cc(=O)oc2c1
Show InChI InChI=1S/C19H16F3N3O8S2/c1-32-10-2-3-11-9(5-18(27)33-14(11)6-10)4-17(26)25-13-7-12(19(20,21)22)15(34(23,28)29)8-16(13)35(24,30)31/h2-3,5-8H,4H2,1H3,(H,25,26)(H2,23,28,29)(H2,24,30,31)
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6n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 catalytic domain preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50263373
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3ccc(cc3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-13-4-7-15-11(9-18(22)26-16(15)10-13)8-17(21)20-12-2-5-14(6-3-12)27(19,23)24/h2-7,9-10H,8H2,1H3,(H,20,21)(H2,19,23,24)
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9n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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12n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50263419
PNG
(4-(2-(2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl)hy...)
Show SMILES COc1ccc2c(CC(=O)NNc3ccc(cc3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H17N3O6S/c1-26-13-4-7-15-11(9-18(23)27-16(15)10-13)8-17(22)21-20-12-2-5-14(6-3-12)28(19,24)25/h2-7,9-10,20H,8H2,1H3,(H,21,22)(H2,19,24,25)
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12n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50264007
PNG
(CHEMBL489182 | N-(2,4-Disulfamoyl-5-trifluoromethy...)
Show SMILES COc1ccc2c(CC(=O)Nc3cc(c(cc3S(N)(=O)=O)S(N)(=O)=O)C(F)(F)F)cc(=O)oc2c1
Show InChI InChI=1S/C19H16F3N3O8S2/c1-32-10-2-3-11-9(5-18(27)33-14(11)6-10)4-17(26)25-13-7-12(19(20,21)22)15(34(23,28)29)8-16(13)35(24,30)31/h2-3,5-8H,4H2,1H3,(H,25,26)(H2,23,28,29)(H2,24,30,31)
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14n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50263939
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(3-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3cccc(c3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-13-5-6-15-11(8-18(22)26-16(15)10-13)7-17(21)20-12-3-2-4-14(9-12)27(19,23)24/h2-6,8-10H,7H2,1H3,(H,20,21)(H2,19,23,24)
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16n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50264007
PNG
(CHEMBL489182 | N-(2,4-Disulfamoyl-5-trifluoromethy...)
Show SMILES COc1ccc2c(CC(=O)Nc3cc(c(cc3S(N)(=O)=O)S(N)(=O)=O)C(F)(F)F)cc(=O)oc2c1
Show InChI InChI=1S/C19H16F3N3O8S2/c1-32-10-2-3-11-9(5-18(27)33-14(11)6-10)4-17(26)25-13-7-12(19(20,21)22)15(34(23,28)29)8-16(13)35(24,30)31/h2-3,5-8H,4H2,1H3,(H,25,26)(H2,23,28,29)(H2,24,30,31)
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36n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50263939
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(3-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3cccc(c3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-13-5-6-15-11(8-18(22)26-16(15)10-13)7-17(21)20-12-3-2-4-14(9-12)27(19,23)24/h2-6,8-10H,7H2,1H3,(H,20,21)(H2,19,23,24)
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55n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 catalytic domain preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50263939
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(3-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3cccc(c3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-13-5-6-15-11(8-18(22)26-16(15)10-13)7-17(21)20-12-3-2-4-14(9-12)27(19,23)24/h2-6,8-10H,7H2,1H3,(H,20,21)(H2,19,23,24)
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59n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50263373
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3ccc(cc3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-13-4-7-15-11(9-18(22)26-16(15)10-13)8-17(21)20-12-2-5-14(6-3-12)27(19,23)24/h2-7,9-10H,8H2,1H3,(H,20,21)(H2,19,23,24)
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63n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 catalytic domain preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50263373
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3ccc(cc3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-13-4-7-15-11(9-18(22)26-16(15)10-13)8-17(21)20-12-2-5-14(6-3-12)27(19,23)24/h2-7,9-10H,8H2,1H3,(H,20,21)(H2,19,23,24)
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73n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50263419
PNG
(4-(2-(2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl)hy...)
Show SMILES COc1ccc2c(CC(=O)NNc3ccc(cc3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H17N3O6S/c1-26-13-4-7-15-11(9-18(23)27-16(15)10-13)8-17(22)21-20-12-2-5-14(6-3-12)28(19,24)25/h2-7,9-10,20H,8H2,1H3,(H,21,22)(H2,19,24,25)
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78n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 catalytic domain preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50263418
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(2-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3ccccc3S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-12-6-7-13-11(9-18(22)26-15(13)10-12)8-17(21)20-14-4-2-3-5-16(14)27(19,23)24/h2-7,9-10H,8H2,1H3,(H,20,21)(H2,19,23,24)
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79n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50263373
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3ccc(cc3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-13-4-7-15-11(9-18(22)26-16(15)10-13)8-17(21)20-12-2-5-14(6-3-12)27(19,23)24/h2-7,9-10H,8H2,1H3,(H,20,21)(H2,19,23,24)
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87n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50263419
PNG
(4-(2-(2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl)hy...)
Show SMILES COc1ccc2c(CC(=O)NNc3ccc(cc3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H17N3O6S/c1-26-13-4-7-15-11(9-18(23)27-16(15)10-13)8-17(22)21-20-12-2-5-14(6-3-12)28(19,24)25/h2-7,9-10,20H,8H2,1H3,(H,21,22)(H2,19,24,25)
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91n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50263419
PNG
(4-(2-(2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl)hy...)
Show SMILES COc1ccc2c(CC(=O)NNc3ccc(cc3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H17N3O6S/c1-26-13-4-7-15-11(9-18(23)27-16(15)10-13)8-17(22)21-20-12-2-5-14(6-3-12)28(19,24)25/h2-7,9-10,20H,8H2,1H3,(H,21,22)(H2,19,24,25)
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91n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50263939
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(3-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3cccc(c3)S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-13-5-6-15-11(8-18(22)26-16(15)10-13)7-17(21)20-12-3-2-4-14(9-12)27(19,23)24/h2-6,8-10H,7H2,1H3,(H,20,21)(H2,19,23,24)
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94n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50263418
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(2-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3ccccc3S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-12-6-7-13-11(9-18(22)26-15(13)10-12)8-17(21)20-14-4-2-3-5-16(14)27(19,23)24/h2-7,9-10H,8H2,1H3,(H,20,21)(H2,19,23,24)
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113n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50264007
PNG
(CHEMBL489182 | N-(2,4-Disulfamoyl-5-trifluoromethy...)
Show SMILES COc1ccc2c(CC(=O)Nc3cc(c(cc3S(N)(=O)=O)S(N)(=O)=O)C(F)(F)F)cc(=O)oc2c1
Show InChI InChI=1S/C19H16F3N3O8S2/c1-32-10-2-3-11-9(5-18(27)33-14(11)6-10)4-17(26)25-13-7-12(19(20,21)22)15(34(23,28)29)8-16(13)35(24,30)31/h2-3,5-8H,4H2,1H3,(H,25,26)(H2,23,28,29)(H2,24,30,31)
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120n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50263418
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(2-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3ccccc3S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-12-6-7-13-11(9-18(22)26-15(13)10-12)8-17(21)20-14-4-2-3-5-16(14)27(19,23)24/h2-7,9-10H,8H2,1H3,(H,20,21)(H2,19,23,24)
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128n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 catalytic domain preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50263418
PNG
(2-(7-Methoxy-2-oxo-2H-chromen-4-yl)-N-(2-sulfamoyl...)
Show SMILES COc1ccc2c(CC(=O)Nc3ccccc3S(N)(=O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C18H16N2O6S/c1-25-12-6-7-13-11(9-18(22)26-15(13)10-12)8-17(21)20-14-4-2-3-5-16(14)27(19,23)24/h2-7,9-10H,8H2,1H3,(H,20,21)(H2,19,23,24)
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131n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
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



University of Florida

Curated by ChEMBL


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


Bioorg Med Chem 18: 4873-8 (2010)


Article DOI: 10.1016/j.bmc.2010.06.028
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%