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PubMed code 23490152

Compile data set for download or QSAR
Found 15 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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2.5n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of tumor-associated transmembrane human carbonic anhydrase-12 after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50432380
PNG
(CHEMBL2348439)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 |TLB:9:11:14:18.17.16,THB:12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11|
Show InChI InChI=1S/C17H22N2O3S/c18-23(21,22)15-3-1-14(2-4-15)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,20)(H2,18,21,22)
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7.10n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of tumor-associated transmembrane human carbonic anhydrase-12 after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50323341
PNG
(CHEMBL1209039)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1 |TLB:11:12:15:19.18.17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12|
Show InChI InChI=1S/C14H20N4O3S2/c15-23(20,21)13-18-17-12(22-13)16-11(19)7-14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10H,1-7H2,(H2,15,20,21)(H,16,17,19)
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8n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 cytosolic isoform after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50432379
PNG
(CHEMBL2348438)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 |TLB:11:12:15:19.18.17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12|
Show InChI InChI=1S/C18H24N2O3S/c19-24(22,23)16-3-1-15(2-4-16)20-17(21)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21)(H2,19,22,23)
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9.40n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of tumor-associated transmembrane human carbonic anhydrase-12 after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50108563
PNG
(Adamantane-1-carboxylic acid (5-sulfamoyl-[1,3,4]t...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)s1 |TLB:18:17:20:12.13.14,18:13:20:19.17.16|
Show InChI InChI=1S/C13H18N4O3S2/c14-22(19,20)12-17-16-11(21-12)15-10(18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)/t7-,8+,9-,13?
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10n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 cytosolic isoform after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 carbonic anhydrase-2 cytosolic isoform after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 tumor-associated transmembrane human carbonic anhydrase-9 after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50432380
PNG
(CHEMBL2348439)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 |TLB:9:11:14:18.17.16,THB:12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11|
Show InChI InChI=1S/C17H22N2O3S/c18-23(21,22)15-3-1-14(2-4-15)19-16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,19,20)(H2,18,21,22)
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51n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of tumor-associated transmembrane human carbonic anhydrase-9 after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50432379
PNG
(CHEMBL2348438)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 |TLB:11:12:15:19.18.17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12|
Show InChI InChI=1S/C18H24N2O3S/c19-24(22,23)16-3-1-15(2-4-16)20-17(21)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21)(H2,19,22,23)
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57n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of tumor-associated transmembrane human carbonic anhydrase-9 after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
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 carbonic anhydrase-1 cytosolic isoform after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50323341
PNG
(CHEMBL1209039)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1 |TLB:11:12:15:19.18.17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12|
Show InChI InChI=1S/C14H20N4O3S2/c15-23(20,21)13-18-17-12(22-13)16-11(19)7-14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10H,1-7H2,(H2,15,20,21)(H,16,17,19)
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340n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1 cytosolic isoform after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50108563
PNG
(Adamantane-1-carboxylic acid (5-sulfamoyl-[1,3,4]t...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)s1 |TLB:18:17:20:12.13.14,18:13:20:19.17.16|
Show InChI InChI=1S/C13H18N4O3S2/c14-22(19,20)12-17-16-11(21-12)15-10(18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)/t7-,8+,9-,13?
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850n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1 cytosolic isoform after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(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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2.00E+5n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-3 cytosolic isoform after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (Human))
BDBM50108563
PNG
(Adamantane-1-carboxylic acid (5-sulfamoyl-[1,3,4]t...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)s1 |TLB:18:17:20:12.13.14,18:13:20:19.17.16|
Show InChI InChI=1S/C13H18N4O3S2/c14-22(19,20)12-17-16-11(21-12)15-10(18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)/t7-,8+,9-,13?
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1.20E+6n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-3 cytosolic isoform after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (Human))
BDBM50323341
PNG
(CHEMBL1209039)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1 |TLB:11:12:15:19.18.17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12|
Show InChI InChI=1S/C14H20N4O3S2/c15-23(20,21)13-18-17-12(22-13)16-11(19)7-14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10H,1-7H2,(H2,15,20,21)(H,16,17,19)
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1.40E+6n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-3 cytosolic isoform after 15 mins by Stopped-flow CO2 hydrase assay


Bioorg Med Chem 21: 2314-8 (2013)


Article DOI: 10.1016/j.bmc.2013.02.022
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%