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PubMed code 22077347

Compile data set for download or QSAR
Found 44 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))
BDBM50361738
PNG
(CHEMBL1393422)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16-/m1/s1
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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 CA12 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM18352
PNG
(4-Methylumbelliferyl beta-D-glucopyranoside | 4-me...)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
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9.20n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM18352
PNG
(4-Methylumbelliferyl beta-D-glucopyranoside | 4-me...)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
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43n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50361737
PNG
(CHEMBL1938470)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13-,14-,15+/m1/s1
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53n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM18352
PNG
(4-Methylumbelliferyl beta-D-glucopyranoside | 4-me...)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
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54n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50300203
PNG
((S)-6-(1-hydroxy-3-methylbutyl)-7-methoxy-2H-chrom...)
Show SMILES COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C |r|
Show InChI InChI=1S/C15H18O4/c1-9(2)6-12(16)11-7-10-4-5-15(17)19-13(10)8-14(11)18-3/h4-5,7-9,12,16H,6H2,1-3H3/t12-/m0/s1
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59n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50300203
PNG
((S)-6-(1-hydroxy-3-methylbutyl)-7-methoxy-2H-chrom...)
Show SMILES COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C |r|
Show InChI InChI=1S/C15H18O4/c1-9(2)6-12(16)11-7-10-4-5-15(17)19-13(10)8-14(11)18-3/h4-5,7-9,12,16H,6H2,1-3H3/t12-/m0/s1
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78n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50361738
PNG
(CHEMBL1393422)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16-/m1/s1
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93n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50361735
PNG
(CHEMBL1938472)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C22H28O13/c1-8-4-14(24)33-11-5-9(2-3-10(8)11)32-22-20(30)18(28)16(26)13(35-22)7-31-21-19(29)17(27)15(25)12(6-23)34-21/h2-5,12-13,15-23,25-30H,6-7H2,1H3/t12-,13-,15+,16-,17+,18+,19-,20-,21+,22-/m1/s1
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101n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50361734
PNG
(CHEMBL1938471)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15+/m1/s1
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105n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50361736
PNG
(CHEMBL1938469)
Show SMILES C[C@@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3/t8-,13-,14+,15+,16-/m0/s1
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184n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50361736
PNG
(CHEMBL1938469)
Show SMILES C[C@@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3/t8-,13-,14+,15+,16-/m0/s1
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201n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50361734
PNG
(CHEMBL1938471)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15+/m1/s1
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350n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM18352
PNG
(4-Methylumbelliferyl beta-D-glucopyranoside | 4-me...)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
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370n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50174558
PNG
(7-hydroxy-2H-1-benzopyran-2-one | 7-hydroxy-2H-chr...)
Show SMILES Oc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
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478n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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560n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50361735
PNG
(CHEMBL1938472)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C22H28O13/c1-8-4-14(24)33-11-5-9(2-3-10(8)11)32-22-20(30)18(28)16(26)13(35-22)7-31-21-19(29)17(27)15(25)12(6-23)34-21/h2-5,12-13,15-23,25-30H,6-7H2,1H3/t12-,13-,15+,16-,17+,18+,19-,20-,21+,22-/m1/s1
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590n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50361738
PNG
(CHEMBL1393422)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16-/m1/s1
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590n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50174558
PNG
(7-hydroxy-2H-1-benzopyran-2-one | 7-hydroxy-2H-chr...)
Show SMILES Oc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
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754n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50361735
PNG
(CHEMBL1938472)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C22H28O13/c1-8-4-14(24)33-11-5-9(2-3-10(8)11)32-22-20(30)18(28)16(26)13(35-22)7-31-21-19(29)17(27)15(25)12(6-23)34-21/h2-5,12-13,15-23,25-30H,6-7H2,1H3/t12-,13-,15+,16-,17+,18+,19-,20-,21+,22-/m1/s1
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820n/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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50361735
PNG
(CHEMBL1938472)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C22H28O13/c1-8-4-14(24)33-11-5-9(2-3-10(8)11)32-22-20(30)18(28)16(26)13(35-22)7-31-21-19(29)17(27)15(25)12(6-23)34-21/h2-5,12-13,15-23,25-30H,6-7H2,1H3/t12-,13-,15+,16-,17+,18+,19-,20-,21+,22-/m1/s1
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880n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM18352
PNG
(4-Methylumbelliferyl beta-D-glucopyranoside | 4-me...)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
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1.00E+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 full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM12342
PNG
(2H-chromen-2-one | CHEMBL6466 | Coumarin)
Show SMILES O=c1ccc2ccccc2o1
Show InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
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3.10E+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 full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50361737
PNG
(CHEMBL1938470)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13-,14-,15+/m1/s1
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3.20E+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 CA9 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50361734
PNG
(CHEMBL1938471)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15+/m1/s1
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3.40E+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 full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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8.10E+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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM12342
PNG
(2H-chromen-2-one | CHEMBL6466 | Coumarin)
Show SMILES O=c1ccc2ccccc2o1
Show InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
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9.20E+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 full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50300203
PNG
((S)-6-(1-hydroxy-3-methylbutyl)-7-methoxy-2H-chrom...)
Show SMILES COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C |r|
Show InChI InChI=1S/C15H18O4/c1-9(2)6-12(16)11-7-10-4-5-15(17)19-13(10)8-14(11)18-3/h4-5,7-9,12,16H,6H2,1-3H3/t12-/m0/s1
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4.86E+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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50300203
PNG
((S)-6-(1-hydroxy-3-methylbutyl)-7-methoxy-2H-chrom...)
Show SMILES COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C |r|
Show InChI InChI=1S/C15H18O4/c1-9(2)6-12(16)11-7-10-4-5-15(17)19-13(10)8-14(11)18-3/h4-5,7-9,12,16H,6H2,1-3H3/t12-/m0/s1
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5.45E+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 CA9 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50174558
PNG
(7-hydroxy-2H-1-benzopyran-2-one | 7-hydroxy-2H-chr...)
Show SMILES Oc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
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5.84E+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 full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50361738
PNG
(CHEMBL1393422)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16-/m1/s1
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7.70E+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 full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM18352
PNG
(4-Methylumbelliferyl beta-D-glucopyranoside | 4-me...)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
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>1.00E+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 full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM18352
PNG
(4-Methylumbelliferyl beta-D-glucopyranoside | 4-me...)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
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>1.00E+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 full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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>1.00E+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 full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50361737
PNG
(CHEMBL1938470)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13-,14-,15+/m1/s1
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>1.00E+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 full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50022178
PNG
(4-Methyl-7-hydroxycoumarin | 4-methylumbelliferone...)
Show SMILES Cc1cc(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
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>1.00E+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 full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50174558
PNG
(7-hydroxy-2H-1-benzopyran-2-one | 7-hydroxy-2H-chr...)
Show SMILES Oc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
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>1.00E+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 full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM18352
PNG
(4-Methylumbelliferyl beta-D-glucopyranoside | 4-me...)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
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>1.00E+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 full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50361737
PNG
(CHEMBL1938470)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13-,14-,15+/m1/s1
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>1.00E+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 full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50361736
PNG
(CHEMBL1938469)
Show SMILES C[C@@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3/t8-,13-,14+,15+,16-/m0/s1
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>1.00E+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 full-length cytosolic CA1 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50361734
PNG
(CHEMBL1938471)
Show SMILES Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 |r|
Show InChI InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15+/m1/s1
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>1.00E+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 full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50361736
PNG
(CHEMBL1938469)
Show SMILES C[C@@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3/t8-,13-,14+,15+,16-/m0/s1
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>1.00E+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 full-length cytosolic CA2 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM12342
PNG
(2H-chromen-2-one | CHEMBL6466 | Coumarin)
Show SMILES O=c1ccc2ccccc2o1
Show InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
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>5.00E+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 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM12342
PNG
(2H-chromen-2-one | CHEMBL6466 | Coumarin)
Show SMILES O=c1ccc2ccccc2o1
Show InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
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>5.00E+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 CA12 after 6 hrs by stopped flow CO2 hydration assay


J Med Chem 54: 8271-7 (2011)


Article DOI: 10.1021/jm200983e
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%