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PubMed code 26203869

Compile data set for download or QSAR
Found 18 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))
BDBM50028265
PNG
(CHEMBL3342252)
Show SMILES COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O16S2/c1-9(23)33-8-15-16(34-10(2)24)17(35-11(3)25)18(36-12(4)26)20(37-15)39(28,29)22-7-13(38-40(21,30)31)6-14(22)19(27)32-5/h13-18,20H,6-8H2,1-5H3,(H2,21,30,31)/t13-,14+,15-,16-,17+,18-,20+/s2
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1n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028265
PNG
(CHEMBL3342252)
Show SMILES COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O16S2/c1-9(23)33-8-15-16(34-10(2)24)17(35-11(3)25)18(36-12(4)26)20(37-15)39(28,29)22-7-13(38-40(21,30)31)6-14(22)19(27)32-5/h13-18,20H,6-8H2,1-5H3,(H2,21,30,31)/t13-,14+,15-,16-,17+,18-,20+/s2
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2n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50108106
PNG
(CHEMBL3601602)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCCCCOS(N)(=O)=O |r|
Show InChI InChI=1/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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2n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028267
PNG
(CHEMBL3342250)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)N1CCC(CC1)OS(N)(=O)=O |r|
Show InChI InChI=1/C19H30N2O14S2/c1-10(22)30-9-15-16(31-11(2)23)17(32-12(3)24)18(33-13(4)25)19(34-15)36(26,27)21-7-5-14(6-8-21)35-37(20,28)29/h14-19H,5-9H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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2n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

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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6n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50108106
PNG
(CHEMBL3601602)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCCCCOS(N)(=O)=O |r|
Show InChI InChI=1/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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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 CA12 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50108106
PNG
(CHEMBL3601602)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCCCCOS(N)(=O)=O |r|
Show InChI InChI=1/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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10n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

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



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

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 human recombinant CA9 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50028267
PNG
(CHEMBL3342250)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)N1CCC(CC1)OS(N)(=O)=O |r|
Show InChI InChI=1/C19H30N2O14S2/c1-10(22)30-9-15-16(31-11(2)23)17(32-12(3)24)18(33-13(4)25)19(34-15)36(26,27)21-7-5-14(6-8-21)35-37(20,28)29/h14-19H,5-9H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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60n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

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 CA1 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50028267
PNG
(CHEMBL3342250)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)N1CCC(CC1)OS(N)(=O)=O |r|
Show InChI InChI=1/C19H30N2O14S2/c1-10(22)30-9-15-16(31-11(2)23)17(32-12(3)24)18(33-13(4)25)19(34-15)36(26,27)21-7-5-14(6-8-21)35-37(20,28)29/h14-19H,5-9H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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265n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50108106
PNG
(CHEMBL3601602)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCCCCOS(N)(=O)=O |r|
Show InChI InChI=1/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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350n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50028265
PNG
(CHEMBL3342252)
Show SMILES COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O16S2/c1-9(23)33-8-15-16(34-10(2)24)17(35-11(3)25)18(36-12(4)26)20(37-15)39(28,29)22-7-13(38-40(21,30)31)6-14(22)19(27)32-5/h13-18,20H,6-8H2,1-5H3,(H2,21,30,31)/t13-,14+,15-,16-,17+,18-,20+/s2
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725n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50028267
PNG
(CHEMBL3342250)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)N1CCC(CC1)OS(N)(=O)=O |r|
Show InChI InChI=1/C19H30N2O14S2/c1-10(22)30-9-15-16(31-11(2)23)17(32-12(3)24)18(33-13(4)25)19(34-15)36(26,27)21-7-5-14(6-8-21)35-37(20,28)29/h14-19H,5-9H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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2.40E+3n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50028265
PNG
(CHEMBL3342252)
Show SMILES COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O16S2/c1-9(23)33-8-15-16(34-10(2)24)17(35-11(3)25)18(36-12(4)26)20(37-15)39(28,29)22-7-13(38-40(21,30)31)6-14(22)19(27)32-5/h13-18,20H,6-8H2,1-5H3,(H2,21,30,31)/t13-,14+,15-,16-,17+,18-,20+/s2
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9.50E+3n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50108105
PNG
(CHEBI:17992 | SUCROSE | Sucrose)
Show SMILES OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/s2
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n/an/an/a 4.50E+8n/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity to human CA2


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50108105
PNG
(CHEBI:17992 | SUCROSE | Sucrose)
Show SMILES OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/s2
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n/an/an/a 1.50E+8n/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity to human CA9


J Med Chem 58: 6630-8 (2015)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%