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PubMed code 21549597

Compile data set for download or QSAR
Found 71 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))
BDBM50344562
PNG
(2-(diethylamino)ethyl 4-(N-(5-sulfamoyl-1,3,4-thia...)
Show SMILES CCN(CC)CCOC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C15H21N5O6S3/c1-3-20(4-2)9-10-26-13(21)11-5-7-12(8-6-11)29(24,25)19-14-17-18-15(27-14)28(16,22)23/h5-8H,3-4,9-10H2,1-2H3,(H,17,19)(H2,16,22,23)
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1.40n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
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



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


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



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344556
PNG
(4-(nitrooxy)butyl 4-(N-(5-sulfamoyl-1,3,4-thiadiaz...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(cc2)C(=O)OCCCCO[N+]([O-])=O)s1
Show InChI InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-9(4-6-10)11(19)26-7-1-2-8-27-18(20)21/h3-6H,1-2,7-8H2,(H,15,17)(H2,14,22,23)
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10n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50344556
PNG
(4-(nitrooxy)butyl 4-(N-(5-sulfamoyl-1,3,4-thiadiaz...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(cc2)C(=O)OCCCCO[N+]([O-])=O)s1
Show InChI InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-9(4-6-10)11(19)26-7-1-2-8-27-18(20)21/h3-6H,1-2,7-8H2,(H,15,17)(H2,14,22,23)
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10n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344553
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H22N2O10S/c1-30-19-14-15(5-11-20(24)31-12-2-3-13-32-23(26)27)4-10-18(19)33-21(25)16-6-8-17(9-7-16)34(22,28)29/h4-11,14H,2-3,12-13H2,1H3,(H2,22,28,29)/b11-5+
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10n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50344553
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H22N2O10S/c1-30-19-14-15(5-11-20(24)31-12-2-3-13-32-23(26)27)4-10-18(19)33-21(25)16-6-8-17(9-7-16)34(22,28)29/h4-11,14H,2-3,12-13H2,1H3,(H2,22,28,29)/b11-5+
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11n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50344557
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-14-15(5-11-20(29)38-12-2-3-13-39-28(31)32)4-10-18(19)40-21(30)16-6-8-17(9-7-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-11,14H,2-3,12-13H2,1H3,(H,25,27)(H2,24,33,34)/b11-5+
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11n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344560
PNG
(4-(4-sulfamoylphenoxy)butyl nitrate | CHEMBL177843...)
Show SMILES NS(=O)(=O)c1ccc(OCCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H14N2O6S/c11-19(15,16)10-5-3-9(4-6-10)17-7-1-2-8-18-12(13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)
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12n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
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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12n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344557
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-14-15(5-11-20(29)38-12-2-3-13-39-28(31)32)4-10-18(19)40-21(30)16-6-8-17(9-7-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-11,14H,2-3,12-13H2,1H3,(H,25,27)(H2,24,33,34)/b11-5+
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14n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344553
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H22N2O10S/c1-30-19-14-15(5-11-20(24)31-12-2-3-13-32-23(26)27)4-10-18(19)33-21(25)16-6-8-17(9-7-16)34(22,28)29/h4-11,14H,2-3,12-13H2,1H3,(H2,22,28,29)/b11-5+
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15n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344551
PNG
(4-(Nitrooxy)butyl-4-(aminosulfonyl)benzoate | CHEM...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCCCCO[N+]([O-])=O
Show InChI InChI=1S/C11H14N2O7S/c12-21(17,18)10-5-3-9(4-6-10)11(14)19-7-1-2-8-20-13(15)16/h3-6H,1-2,7-8H2,(H2,12,17,18)
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18n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344553
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H22N2O10S/c1-30-19-14-15(5-11-20(24)31-12-2-3-13-32-23(26)27)4-10-18(19)33-21(25)16-6-8-17(9-7-16)34(22,28)29/h4-11,14H,2-3,12-13H2,1H3,(H2,22,28,29)/b11-5+
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19n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
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



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50344560
PNG
(4-(4-sulfamoylphenoxy)butyl nitrate | CHEMBL177843...)
Show SMILES NS(=O)(=O)c1ccc(OCCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H14N2O6S/c11-19(15,16)10-5-3-9(4-6-10)17-7-1-2-8-18-12(13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)
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25n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344554
PNG
(4-(nitrooxy)butyl 3-(N-(5-sulfamoyl-1,3,4-thiadiaz...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)s1
Show InChI InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-4-9(8-10)11(19)26-6-1-2-7-27-18(20)21/h3-5,8H,1-2,6-7H2,(H,15,17)(H2,14,22,23)
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28n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344560
PNG
(4-(4-sulfamoylphenoxy)butyl nitrate | CHEMBL177843...)
Show SMILES NS(=O)(=O)c1ccc(OCCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H14N2O6S/c11-19(15,16)10-5-3-9(4-6-10)17-7-1-2-8-18-12(13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)
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29n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344551
PNG
(4-(Nitrooxy)butyl-4-(aminosulfonyl)benzoate | CHEM...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCCCCO[N+]([O-])=O
Show InChI InChI=1S/C11H14N2O7S/c12-21(17,18)10-5-3-9(4-6-10)11(14)19-7-1-2-8-20-13(15)16/h3-6H,1-2,7-8H2,(H2,12,17,18)
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30n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344554
PNG
(4-(nitrooxy)butyl 3-(N-(5-sulfamoyl-1,3,4-thiadiaz...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)s1
Show InChI InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-4-9(8-10)11(19)26-6-1-2-7-27-18(20)21/h3-5,8H,1-2,6-7H2,(H,15,17)(H2,14,22,23)
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31n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344556
PNG
(4-(nitrooxy)butyl 4-(N-(5-sulfamoyl-1,3,4-thiadiaz...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(cc2)C(=O)OCCCCO[N+]([O-])=O)s1
Show InChI InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-9(4-6-10)11(19)26-7-1-2-8-27-18(20)21/h3-6H,1-2,7-8H2,(H,15,17)(H2,14,22,23)
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31n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344556
PNG
(4-(nitrooxy)butyl 4-(N-(5-sulfamoyl-1,3,4-thiadiaz...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(cc2)C(=O)OCCCCO[N+]([O-])=O)s1
Show InChI InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-9(4-6-10)11(19)26-7-1-2-8-27-18(20)21/h3-6H,1-2,7-8H2,(H,15,17)(H2,14,22,23)
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32n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344555
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-13-15(8-10-20(29)38-11-2-3-12-39-28(31)32)7-9-18(19)40-21(30)16-5-4-6-17(14-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-10,13-14H,2-3,11-12H2,1H3,(H,25,27)(H2,24,33,34)/b10-8+
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33n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344557
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-14-15(5-11-20(29)38-12-2-3-13-39-28(31)32)4-10-18(19)40-21(30)16-6-8-17(9-7-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-11,14H,2-3,12-13H2,1H3,(H,25,27)(H2,24,33,34)/b11-5+
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38n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10883
PNG
(4,5-dichlorobenzene-1,3-disulfonamide | CHEMBL17 |...)
Show SMILES NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
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38n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344554
PNG
(4-(nitrooxy)butyl 3-(N-(5-sulfamoyl-1,3,4-thiadiaz...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)s1
Show InChI InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-4-9(8-10)11(19)26-6-1-2-7-27-18(20)21/h3-5,8H,1-2,6-7H2,(H,15,17)(H2,14,22,23)
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40n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344560
PNG
(4-(4-sulfamoylphenoxy)butyl nitrate | CHEMBL177843...)
Show SMILES NS(=O)(=O)c1ccc(OCCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H14N2O6S/c11-19(15,16)10-5-3-9(4-6-10)17-7-1-2-8-18-12(13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)
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41n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344555
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-13-15(8-10-20(29)38-11-2-3-12-39-28(31)32)7-9-18(19)40-21(30)16-5-4-6-17(14-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-10,13-14H,2-3,11-12H2,1H3,(H,25,27)(H2,24,33,34)/b10-8+
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42n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344557
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-14-15(5-11-20(29)38-12-2-3-13-39-28(31)32)4-10-18(19)40-21(30)16-6-8-17(9-7-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-11,14H,2-3,12-13H2,1H3,(H,25,27)(H2,24,33,34)/b11-5+
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43n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344557
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-14-15(5-11-20(29)38-12-2-3-13-39-28(31)32)4-10-18(19)40-21(30)16-6-8-17(9-7-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-11,14H,2-3,12-13H2,1H3,(H,25,27)(H2,24,33,34)/b11-5+
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43n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344551
PNG
(4-(Nitrooxy)butyl-4-(aminosulfonyl)benzoate | CHEM...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCCCCO[N+]([O-])=O
Show InChI InChI=1S/C11H14N2O7S/c12-21(17,18)10-5-3-9(4-6-10)11(14)19-7-1-2-8-20-13(15)16/h3-6H,1-2,7-8H2,(H2,12,17,18)
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44n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344556
PNG
(4-(nitrooxy)butyl 4-(N-(5-sulfamoyl-1,3,4-thiadiaz...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(cc2)C(=O)OCCCCO[N+]([O-])=O)s1
Show InChI InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-9(4-6-10)11(19)26-7-1-2-8-27-18(20)21/h3-6H,1-2,7-8H2,(H,15,17)(H2,14,22,23)
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46n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344553
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H22N2O10S/c1-30-19-14-15(5-11-20(24)31-12-2-3-13-32-23(26)27)4-10-18(19)33-21(25)16-6-8-17(9-7-16)34(22,28)29/h4-11,14H,2-3,12-13H2,1H3,(H2,22,28,29)/b11-5+
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47n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10883
PNG
(4,5-dichlorobenzene-1,3-disulfonamide | CHEMBL17 |...)
Show SMILES NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
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50n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10883
PNG
(4,5-dichlorobenzene-1,3-disulfonamide | CHEMBL17 |...)
Show SMILES NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
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50n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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52n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344561
PNG
(5-(4-sulfamoylphenoxy)pentyl nitrate | CHEMBL17784...)
Show SMILES NS(=O)(=O)c1ccc(OCCCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H16N2O6S/c12-20(16,17)11-6-4-10(5-7-11)18-8-2-1-3-9-19-13(14)15/h4-7H,1-3,8-9H2,(H2,12,16,17)
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71n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(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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74n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344560
PNG
(4-(4-sulfamoylphenoxy)butyl nitrate | CHEMBL177843...)
Show SMILES NS(=O)(=O)c1ccc(OCCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C10H14N2O6S/c11-19(15,16)10-5-3-9(4-6-10)17-7-1-2-8-18-12(13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)
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76n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50344559
PNG
(3-(4-sulfamoylphenoxy)propyl nitrate | CHEMBL17778...)
Show SMILES NS(=O)(=O)c1ccc(OCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C9H12N2O6S/c10-18(14,15)9-4-2-8(3-5-9)16-6-1-7-17-11(12)13/h2-5H,1,6-7H2,(H2,10,14,15)
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83n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344559
PNG
(3-(4-sulfamoylphenoxy)propyl nitrate | CHEMBL17778...)
Show SMILES NS(=O)(=O)c1ccc(OCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C9H12N2O6S/c10-18(14,15)9-4-2-8(3-5-9)16-6-1-7-17-11(12)13/h2-5H,1,6-7H2,(H2,10,14,15)
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83n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50344561
PNG
(5-(4-sulfamoylphenoxy)pentyl nitrate | CHEMBL17784...)
Show SMILES NS(=O)(=O)c1ccc(OCCCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H16N2O6S/c12-20(16,17)11-6-4-10(5-7-11)18-8-2-1-3-9-19-13(14)15/h4-7H,1-3,8-9H2,(H2,12,16,17)
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85n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344558
PNG
(4-(nitrooxy)butyl 3-(3-methoxy-4-(3-(4-sulfamoylph...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)CCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H26N2O10S/c1-32-21-16-18(8-12-22(26)33-14-2-3-15-34-25(28)29)6-11-20(21)35-23(27)13-7-17-4-9-19(10-5-17)36(24,30)31/h4-6,8-12,16H,2-3,7,13-15H2,1H3,(H2,24,30,31)/b12-8+
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87n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344559
PNG
(3-(4-sulfamoylphenoxy)propyl nitrate | CHEMBL17778...)
Show SMILES NS(=O)(=O)c1ccc(OCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C9H12N2O6S/c10-18(14,15)9-4-2-8(3-5-9)16-6-1-7-17-11(12)13/h2-5H,1,6-7H2,(H2,10,14,15)
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88n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344561
PNG
(5-(4-sulfamoylphenoxy)pentyl nitrate | CHEMBL17784...)
Show SMILES NS(=O)(=O)c1ccc(OCCCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H16N2O6S/c12-20(16,17)11-6-4-10(5-7-11)18-8-2-1-3-9-19-13(14)15/h4-7H,1-3,8-9H2,(H2,12,16,17)
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89n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50344558
PNG
(4-(nitrooxy)butyl 3-(3-methoxy-4-(3-(4-sulfamoylph...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)CCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H26N2O10S/c1-32-21-16-18(8-12-22(26)33-14-2-3-15-34-25(28)29)6-11-20(21)35-23(27)13-7-17-4-9-19(10-5-17)36(24,30)31/h4-6,8-12,16H,2-3,7,13-15H2,1H3,(H2,24,30,31)/b12-8+
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93n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344558
PNG
(4-(nitrooxy)butyl 3-(3-methoxy-4-(3-(4-sulfamoylph...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)CCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H26N2O10S/c1-32-21-16-18(8-12-22(26)33-14-2-3-15-34-25(28)29)6-11-20(21)35-23(27)13-7-17-4-9-19(10-5-17)36(24,30)31/h4-6,8-12,16H,2-3,7,13-15H2,1H3,(H2,24,30,31)/b12-8+
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101n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344561
PNG
(5-(4-sulfamoylphenoxy)pentyl nitrate | CHEMBL17784...)
Show SMILES NS(=O)(=O)c1ccc(OCCCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H16N2O6S/c12-20(16,17)11-6-4-10(5-7-11)18-8-2-1-3-9-19-13(14)15/h4-7H,1-3,8-9H2,(H2,12,16,17)
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116n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344555
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-13-15(8-10-20(29)38-11-2-3-12-39-28(31)32)7-9-18(19)40-21(30)16-5-4-6-17(14-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-10,13-14H,2-3,11-12H2,1H3,(H,25,27)(H2,24,33,34)/b10-8+
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137n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344558
PNG
(4-(nitrooxy)butyl 3-(3-methoxy-4-(3-(4-sulfamoylph...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)CCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H26N2O10S/c1-32-21-16-18(8-12-22(26)33-14-2-3-15-34-25(28)29)6-11-20(21)35-23(27)13-7-17-4-9-19(10-5-17)36(24,30)31/h4-6,8-12,16H,2-3,7,13-15H2,1H3,(H2,24,30,31)/b12-8+
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139n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344552
PNG
(4-(nitrooxymethyl)benzyl-4-sulfamoylbenzoate | CHE...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1ccc(CO[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H14N2O7S/c16-25(21,22)14-7-5-13(6-8-14)15(18)23-9-11-1-3-12(4-2-11)10-24-17(19)20/h1-8H,9-10H2,(H2,16,21,22)
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147n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344559
PNG
(3-(4-sulfamoylphenoxy)propyl nitrate | CHEMBL17778...)
Show SMILES NS(=O)(=O)c1ccc(OCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C9H12N2O6S/c10-18(14,15)9-4-2-8(3-5-9)16-6-1-7-17-11(12)13/h2-5H,1,6-7H2,(H2,10,14,15)
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148n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344554
PNG
(4-(nitrooxy)butyl 3-(N-(5-sulfamoyl-1,3,4-thiadiaz...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)s1
Show InChI InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-4-9(8-10)11(19)26-6-1-2-7-27-18(20)21/h3-5,8H,1-2,6-7H2,(H,15,17)(H2,14,22,23)
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154n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50344551
PNG
(4-(Nitrooxy)butyl-4-(aminosulfonyl)benzoate | CHEM...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCCCCO[N+]([O-])=O
Show InChI InChI=1S/C11H14N2O7S/c12-21(17,18)10-5-3-9(4-6-10)11(14)19-7-1-2-8-20-13(15)16/h3-6H,1-2,7-8H2,(H2,12,17,18)
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165n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50344555
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-13-15(8-10-20(29)38-11-2-3-12-39-28(31)32)7-9-18(19)40-21(30)16-5-4-6-17(14-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-10,13-14H,2-3,11-12H2,1H3,(H,25,27)(H2,24,33,34)/b10-8+
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177n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344551
PNG
(4-(Nitrooxy)butyl-4-(aminosulfonyl)benzoate | CHEM...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCCCCO[N+]([O-])=O
Show InChI InChI=1S/C11H14N2O7S/c12-21(17,18)10-5-3-9(4-6-10)11(14)19-7-1-2-8-20-13(15)16/h3-6H,1-2,7-8H2,(H2,12,17,18)
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189n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344552
PNG
(4-(nitrooxymethyl)benzyl-4-sulfamoylbenzoate | CHE...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1ccc(CO[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H14N2O7S/c16-25(21,22)14-7-5-13(6-8-14)15(18)23-9-11-1-3-12(4-2-11)10-24-17(19)20/h1-8H,9-10H2,(H2,16,21,22)
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198n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344555
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-13-15(8-10-20(29)38-11-2-3-12-39-28(31)32)7-9-18(19)40-21(30)16-5-4-6-17(14-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-10,13-14H,2-3,11-12H2,1H3,(H,25,27)(H2,24,33,34)/b10-8+
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225n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50344554
PNG
(4-(nitrooxy)butyl 3-(N-(5-sulfamoyl-1,3,4-thiadiaz...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]([O-])=O)s1
Show InChI InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-4-9(8-10)11(19)26-6-1-2-7-27-18(20)21/h3-5,8H,1-2,6-7H2,(H,15,17)(H2,14,22,23)
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235n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344552
PNG
(4-(nitrooxymethyl)benzyl-4-sulfamoylbenzoate | CHE...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1ccc(CO[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H14N2O7S/c16-25(21,22)14-7-5-13(6-8-14)15(18)23-9-11-1-3-12(4-2-11)10-24-17(19)20/h1-8H,9-10H2,(H2,16,21,22)
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242n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
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



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50344552
PNG
(4-(nitrooxymethyl)benzyl-4-sulfamoylbenzoate | CHE...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1ccc(CO[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H14N2O7S/c16-25(21,22)14-7-5-13(6-8-14)15(18)23-9-11-1-3-12(4-2-11)10-24-17(19)20/h1-8H,9-10H2,(H2,16,21,22)
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253n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344552
PNG
(4-(nitrooxymethyl)benzyl-4-sulfamoylbenzoate | CHE...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1ccc(CO[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H14N2O7S/c16-25(21,22)14-7-5-13(6-8-14)15(18)23-9-11-1-3-12(4-2-11)10-24-17(19)20/h1-8H,9-10H2,(H2,16,21,22)
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345n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344558
PNG
(4-(nitrooxy)butyl 3-(3-methoxy-4-(3-(4-sulfamoylph...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)CCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H26N2O10S/c1-32-21-16-18(8-12-22(26)33-14-2-3-15-34-25(28)29)6-11-20(21)35-23(27)13-7-17-4-9-19(10-5-17)36(24,30)31/h4-6,8-12,16H,2-3,7,13-15H2,1H3,(H2,24,30,31)/b12-8+
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395n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344559
PNG
(3-(4-sulfamoylphenoxy)propyl nitrate | CHEMBL17778...)
Show SMILES NS(=O)(=O)c1ccc(OCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C9H12N2O6S/c10-18(14,15)9-4-2-8(3-5-9)16-6-1-7-17-11(12)13/h2-5H,1,6-7H2,(H2,10,14,15)
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587n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344561
PNG
(5-(4-sulfamoylphenoxy)pentyl nitrate | CHEMBL17784...)
Show SMILES NS(=O)(=O)c1ccc(OCCCCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H16N2O6S/c12-20(16,17)11-6-4-10(5-7-11)18-8-2-1-3-9-19-13(14)15/h4-7H,1-3,8-9H2,(H2,12,16,17)
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950n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10883
PNG
(4,5-dichlorobenzene-1,3-disulfonamide | CHEMBL17 |...)
Show SMILES NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
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1.20E+3n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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8.50E+3n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM10883
PNG
(4,5-dichlorobenzene-1,3-disulfonamide | CHEMBL17 |...)
Show SMILES NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
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1.50E+4n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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5.00E+4n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%