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Compile Data Set for Download or QSAR

Found 174 hits Enz. Inhib. hit(s) with all data for entry = 50039115   
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))
BDBM10860
PNG
(4-(aminomethyl)benzene-1-sulfonamide | CHEMBL419 |...)
Show SMILES NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
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0.300n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10861
PNG
(4-(2-aminoethyl)benzene-1-sulfonamide | CHEMBL7087...)
Show SMILES NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
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3.20n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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3.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM12918
PNG
(4-({[4-(Aminosulfonyl)benzoyl]amino}methyl-1-(2,3,...)
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)n1cc(CNC(=O)c2ccc(cc2)S(N)(=O)=O)nn1
Show InChI InChI=1S/C24H29N5O12S/c1-12(30)37-11-19-20(38-13(2)31)21(39-14(3)32)22(40-15(4)33)24(41-19)29-10-17(27-28-29)9-26-23(34)16-5-7-18(8-6-16)42(25,35)36/h5-8,10,19-22,24H,9,11H2,1-4H3,(H,26,34)(H2,25,35,36)/t19-,20-,21+,22-,24-/m1/s1
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4.30n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50314549
PNG
(CHEMBL1090011 | N-4-(Aminosulfonyl)phenethyl-S-(1-...)
Show SMILES NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C20H32N2O14S2/c21-37(30,31)10-3-1-9(2-4-10)5-6-22-38(32,33)20-17(29)15(27)18(12(8-24)35-20)36-19-16(28)14(26)13(25)11(7-23)34-19/h1-4,11-20,22-29H,5-8H2,(H2,21,30,31)/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50314542
PNG
((2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(N-(4-sulfamoy...)
Show SMILES NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C14H20N2O10S2/c15-27(22,23)8-3-1-7(2-4-8)5-6-16-28(24,25)14-11(19)9(17)10(18)12(26-14)13(20)21/h1-4,9-12,14,16-19H,5-6H2,(H,20,21)(H2,15,22,23)/t9-,10+,11+,12-,14-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50314547
PNG
(CHEMBL1089329 | N-4-(Aminosulfonyl)benzyl-S-(1-thi...)
Show SMILES NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C19H30N2O14S2/c20-36(29,30)9-3-1-8(2-4-9)5-21-37(31,32)19-16(28)14(26)17(11(7-23)34-19)35-18-15(27)13(25)12(24)10(6-22)33-18/h1-4,10-19,21-28H,5-7H2,(H2,20,29,30)/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19+/m1/s1
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4.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50314553
PNG
(CHEMBL1088998 | N-4-(Aminosulfonyl)benzyl-S-(1-thi...)
Show SMILES NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C19H30N2O14S2/c20-36(29,30)9-3-1-8(2-4-9)5-21-37(31,32)19-16(28)14(26)17(11(7-23)34-19)35-18-15(27)13(25)12(24)10(6-22)33-18/h1-4,10-19,21-28H,5-7H2,(H2,20,29,30)/t10-,11-,12+,13+,14-,15-,16-,17-,18+,19+/m1/s1
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5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50314526
PNG
(CHEMBL1090012 | N-4-(Aminosulfonyl)phenethyl-S-(1-...)
Show SMILES NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C20H32N2O14S2/c21-37(30,31)10-3-1-9(2-4-10)5-6-22-38(32,33)20-17(29)15(27)18(12(8-24)35-20)36-19-16(28)14(26)13(25)11(7-23)34-19/h1-4,11-20,22-29H,5-8H2,(H2,21,30,31)/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
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



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50278780
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-((1-(4-sulfam...)
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)Cc1cn(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C23H28N4O13S2/c1-12(28)36-10-19-20(37-13(2)29)21(38-14(3)30)22(39-15(4)31)23(40-19)41(32,33)11-16-9-27(26-25-16)17-5-7-18(8-6-17)42(24,34)35/h5-9,19-23H,10-11H2,1-4H3,(H2,24,34,35)/t19-,20-,21+,22-,23+/m1/s1
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6.90n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM15228
PNG
(4-[4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C15H20N4O8S/c16-28(24,25)10-3-1-9(2-4-10)19-5-8(17-18-19)7-26-15-14(23)13(22)12(21)11(6-20)27-15/h1-5,11-15,20-23H,6-7H2,(H2,16,24,25)/t11-,12-,13+,14-,15-/m1/s1
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7n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM12921
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N4O9S/c17-30(26,27)10-3-1-8(2-4-10)16(25)28-7-9-5-20(19-18-9)15-14(24)13(23)12(22)11(6-21)29-15/h1-5,11-15,21-24H,6-7H2,(H2,17,26,27)/t11-,12-,13+,14-,15-/m1/s1
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7n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50314543
PNG
(CHEMBL1088997 | N-(4-Aminosulfonyl)benzyl-S-(1-thi...)
Show SMILES NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C13H18N2O10S2/c14-26(21,22)7-3-1-6(2-4-7)5-15-27(23,24)13-10(18)8(16)9(17)11(25-13)12(19)20/h1-4,8-11,13,15-18H,5H2,(H,19,20)(H2,14,21,22)/t8-,9+,10+,11-,13-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM12921
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H20N4O9S/c17-30(26,27)10-3-1-8(2-4-10)16(25)28-7-9-5-20(19-18-9)15-14(24)13(23)12(22)11(6-21)29-15/h1-5,11-15,21-24H,6-7H2,(H2,17,26,27)/t11-,12-,13+,14-,15-/m1/s1
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7.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314526
PNG
(CHEMBL1090012 | N-4-(Aminosulfonyl)phenethyl-S-(1-...)
Show SMILES NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C20H32N2O14S2/c21-37(30,31)10-3-1-9(2-4-10)5-6-22-38(32,33)20-17(29)15(27)18(12(8-24)35-20)36-19-16(28)14(26)13(25)11(7-23)34-19/h1-4,11-20,22-29H,5-8H2,(H2,21,30,31)/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
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7.30n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50314527
PNG
(CHEMBL1089372 | N-(4-Aminosulfonyl)phenethyl-S-(1-...)
Show SMILES NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C14H22N2O9S2/c15-26(21,22)9-3-1-8(2-4-9)5-6-16-27(23,24)14-13(20)12(19)11(18)10(7-17)25-14/h1-4,10-14,16-20H,5-7H2,(H2,15,21,22)/t10-,11+,12+,13-,14+/m1/s1
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7.60n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50278846
PNG
(4-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C15H20N4O9S2/c16-30(26,27)10-3-1-9(2-4-10)19-5-8(17-18-19)7-29(24,25)15-14(23)13(22)12(21)11(6-20)28-15/h1-5,11-15,20-23H,6-7H2,(H2,16,26,27)/t11-,12-,13+,14-,15+/m1/s1
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7.60n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314529
PNG
(CHEMBL1089371 | N-(4-Aminosulfonyl)phenethyl-S-(1-...)
Show SMILES NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C14H22N2O9S2/c15-26(21,22)9-3-1-8(2-4-9)5-6-16-27(23,24)14-13(20)12(19)11(18)10(7-17)25-14/h1-4,10-14,16-20H,5-7H2,(H2,15,21,22)/t10-,11-,12+,13-,14+/m1/s1
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7.60n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM12920
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(2,3,4,...)
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)n1cc(COC(=O)c2ccc(cc2)S(N)(=O)=O)nn1
Show InChI InChI=1S/C24H28N4O13S/c1-12(29)36-11-19-20(38-13(2)30)21(39-14(3)31)22(40-15(4)32)23(41-19)28-9-17(26-27-28)10-37-24(33)16-5-7-18(8-6-16)42(25,34)35/h5-9,19-23H,10-11H2,1-4H3,(H2,25,34,35)/t19-,20-,21+,22-,23-/m1/s1
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7.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50314529
PNG
(CHEMBL1089371 | N-(4-Aminosulfonyl)phenethyl-S-(1-...)
Show SMILES NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C14H22N2O9S2/c15-26(21,22)9-3-1-8(2-4-9)5-6-16-27(23,24)14-13(20)12(19)11(18)10(7-17)25-14/h1-4,10-14,16-20H,5-7H2,(H2,15,21,22)/t10-,11-,12+,13-,14+/m1/s1
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7.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50314530
PNG
(CHEMBL1092374 | N-(4-Aminosulfonyl)benzyl-S-(1-thi...)
Show SMILES NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C13H20N2O9S2/c14-25(20,21)8-3-1-7(2-4-8)5-15-26(22,23)13-12(19)11(18)10(17)9(6-16)24-13/h1-4,9-13,15-19H,5-6H2,(H2,14,20,21)/t9-,10+,11+,12-,13+/m1/s1
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7.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314527
PNG
(CHEMBL1089372 | N-(4-Aminosulfonyl)phenethyl-S-(1-...)
Show SMILES NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C14H22N2O9S2/c15-26(21,22)9-3-1-8(2-4-9)5-6-16-27(23,24)14-13(20)12(19)11(18)10(7-17)25-14/h1-4,10-14,16-20H,5-7H2,(H2,15,21,22)/t10-,11+,12+,13-,14+/m1/s1
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7.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM12919
PNG
(4-({[4-(Aminosulfonyl)benzoyl]amino}methyl-1-(beta...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)NCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H21N5O8S/c17-30(27,28)10-3-1-8(2-4-10)15(26)18-5-9-6-21(20-19-9)16-14(25)13(24)12(23)11(7-22)29-16/h1-4,6,11-14,16,22-25H,5,7H2,(H,18,26)(H2,17,27,28)/t11-,12-,13+,14-,16-/m1/s1
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8.20n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314547
PNG
(CHEMBL1089329 | N-4-(Aminosulfonyl)benzyl-S-(1-thi...)
Show SMILES NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C19H30N2O14S2/c20-36(29,30)9-3-1-8(2-4-9)5-21-37(31,32)19-16(28)14(26)17(11(7-23)34-19)35-18-15(27)13(25)12(24)10(6-22)33-18/h1-4,10-19,21-28H,5-7H2,(H2,20,29,30)/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19+/m1/s1
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8.20n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314539
PNG
(CHEMBL1091806 | N-(4-Aminosulfonyl)benzyl-S-(1-thi...)
Show SMILES NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C13H20N2O9S2/c14-25(20,21)8-3-1-7(2-4-8)5-15-26(22,23)13-12(19)11(18)10(17)9(6-16)24-13/h1-4,9-13,15-19H,5-6H2,(H2,14,20,21)/t9-,10-,11+,12-,13+/m1/s1
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8.30n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314528
PNG
(CHEMBL1091319 | N-4-(Aminosulfonyl)benzyl-S-(2,2',...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C33H44N2O19S2/c1-15(36)45-13-24-26(47-17(3)38)28(48-18(4)39)30(50-20(6)41)32(52-24)54-27-25(14-46-16(2)37)53-33(31(51-21(7)42)29(27)49-19(5)40)55-35-12-22-8-10-23(11-9-22)56(34,43)44/h8-11,24-33,35H,12-14H2,1-7H3,(H2,34,43,44)/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+/m1/s1
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8.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM15228
PNG
(4-[4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C15H20N4O8S/c16-28(24,25)10-3-1-9(2-4-10)19-5-8(17-18-19)7-26-15-14(23)13(22)12(21)11(6-20)27-15/h1-5,11-15,20-23H,6-7H2,(H2,16,24,25)/t11-,12-,13+,14-,15-/m1/s1
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8.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314530
PNG
(CHEMBL1092374 | N-(4-Aminosulfonyl)benzyl-S-(1-thi...)
Show SMILES NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C13H20N2O9S2/c14-25(20,21)8-3-1-7(2-4-8)5-15-26(22,23)13-12(19)11(18)10(17)9(6-16)24-13/h1-4,9-13,15-19H,5-6H2,(H2,14,20,21)/t9-,10+,11+,12-,13+/m1/s1
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8.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314545
PNG
(CHEMBL1092714 | N-4-(Aminosulfonyl)phenethyl-S-(2,...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](SNCCc3ccc(cc3)S(N)(=O)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C34H46N2O19S2/c1-16(37)46-14-25-27(48-18(3)39)29(49-19(4)40)31(51-21(6)42)33(53-25)55-28-26(15-47-17(2)38)54-34(32(52-22(7)43)30(28)50-20(5)41)56-36-13-12-23-8-10-24(11-9-23)57(35,44)45/h8-11,25-34,36H,12-15H2,1-7H3,(H2,35,44,45)/t25-,26-,27+,28-,29+,30+,31-,32-,33+,34+/m1/s1
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8.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314538
PNG
(CHEMBL1092715 | N-4-(Aminosulfonyl)phenethyl-S-(2,...)
Show SMILES CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](SNCCc3ccc(cc3)S(N)(=O)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C34H46N2O19S2/c1-16(37)46-14-25-27(48-18(3)39)29(49-19(4)40)31(51-21(6)42)33(53-25)55-28-26(15-47-17(2)38)54-34(32(52-22(7)43)30(28)50-20(5)41)56-36-13-12-23-8-10-24(11-9-23)57(35,44)45/h8-11,25-34,36H,12-15H2,1-7H3,(H2,35,44,45)/t25-,26-,27-,28-,29+,30+,31-,32-,33-,34+/m1/s1
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8.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314537
PNG
(CHEMBL1093298 | N-4-(Aminosulfonyl)phenethyl-S-(2,...)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C34H46N2O21S2/c1-16(37)48-14-25-27(50-18(3)39)29(51-19(4)40)31(53-21(6)42)33(55-25)57-28-26(15-49-17(2)38)56-34(32(54-22(7)43)30(28)52-20(5)41)59(46,47)36-13-12-23-8-10-24(11-9-23)58(35,44)45/h8-11,25-34,36H,12-15H2,1-7H3,(H2,35,44,45)/t25-,26-,27-,28-,29+,30+,31-,32-,33-,34+/m1/s1
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8.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314543
PNG
(CHEMBL1088997 | N-(4-Aminosulfonyl)benzyl-S-(1-thi...)
Show SMILES NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C13H18N2O10S2/c14-26(21,22)7-3-1-6(2-4-7)5-15-27(23,24)13-10(18)8(16)9(17)11(25-13)12(19)20/h1-4,8-11,13,15-18H,5H2,(H,19,20)(H2,14,21,22)/t8-,9+,10+,11-,13-/m0/s1
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8.90n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314553
PNG
(CHEMBL1088998 | N-4-(Aminosulfonyl)benzyl-S-(1-thi...)
Show SMILES NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C19H30N2O14S2/c20-36(29,30)9-3-1-8(2-4-9)5-21-37(31,32)19-16(28)14(26)17(11(7-23)34-19)35-18-15(27)13(25)12(24)10(6-22)33-18/h1-4,10-19,21-28H,5-7H2,(H2,20,29,30)/t10-,11-,12+,13+,14-,15-,16-,17-,18+,19+/m1/s1
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8.90n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50314539
PNG
(CHEMBL1091806 | N-(4-Aminosulfonyl)benzyl-S-(1-thi...)
Show SMILES NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C13H20N2O9S2/c14-25(20,21)8-3-1-7(2-4-8)5-15-26(22,23)13-12(19)11(18)10(17)9(6-16)24-13/h1-4,9-13,15-19H,5-6H2,(H2,14,20,21)/t9-,10-,11+,12-,13+/m1/s1
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9.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314531
PNG
(CHEMBL1092028 | N-4-(Aminosulfonyl)benzyl-S-(2,2',...)
Show SMILES CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@H]([C@H](OC(C)=O)[C@H]2OC(C)=O)S(=O)(=O)NCc2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C33H44N2O21S2/c1-15(36)47-13-24-26(49-17(3)38)28(50-18(4)39)30(52-20(6)41)32(54-24)56-27-25(14-48-16(2)37)55-33(31(53-21(7)42)29(27)51-19(5)40)58(45,46)35-12-22-8-10-23(11-9-22)57(34,43)44/h8-11,24-33,35H,12-14H2,1-7H3,(H2,34,43,44)/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+/m1/s1
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9.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314549
PNG
(CHEMBL1090011 | N-4-(Aminosulfonyl)phenethyl-S-(1-...)
Show SMILES NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C20H32N2O14S2/c21-37(30,31)10-3-1-9(2-4-10)5-6-22-38(32,33)20-17(29)15(27)18(12(8-24)35-20)36-19-16(28)14(26)13(25)11(7-23)34-19/h1-4,11-20,22-29H,5-8H2,(H2,21,30,31)/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m1/s1
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9.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50278780
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-((1-(4-sulfam...)
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)Cc1cn(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C23H28N4O13S2/c1-12(28)36-10-19-20(37-13(2)29)21(38-14(3)30)22(39-15(4)31)23(40-19)41(32,33)11-16-9-27(26-25-16)17-5-7-18(8-6-17)42(24,34)35/h5-9,19-23H,10-11H2,1-4H3,(H2,24,34,35)/t19-,20-,21+,22-,23+/m1/s1
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9.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50278780
PNG
((2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-((1-(4-sulfam...)
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)Cc1cn(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C23H28N4O13S2/c1-12(28)36-10-19-20(37-13(2)29)21(38-14(3)30)22(39-15(4)31)23(40-19)41(32,33)11-16-9-27(26-25-16)17-5-7-18(8-6-17)42(24,34)35/h5-9,19-23H,10-11H2,1-4H3,(H2,24,34,35)/t19-,20-,21+,22-,23+/m1/s1
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9.30n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314555
PNG
(CHEMBL1093729 | N-4-(Aminosulfonyl)benzyl-S-(2,3,4...)
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)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C21H28N2O13S2/c1-11(24)32-10-17-18(33-12(2)25)19(34-13(3)26)20(35-14(4)27)21(36-17)38(30,31)23-9-15-5-7-16(8-6-15)37(22,28)29/h5-8,17-21,23H,9-10H2,1-4H3,(H2,22,28,29)/t17-,18-,19+,20-,21+/m1/s1
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9.30n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314541
PNG
(CHEMBL1091073 | N-4-(Aminosulfonyl)phenethyl-S-(2,...)
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)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C22H30N2O13S2/c1-12(25)33-11-18-19(34-13(2)26)20(35-14(3)27)21(36-15(4)28)22(37-18)39(31,32)24-10-9-16-5-7-17(8-6-16)38(23,29)30/h5-8,18-22,24H,9-11H2,1-4H3,(H2,23,29,30)/t18-,19+,20+,21-,22+/m1/s1
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9.40n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50278846
PNG
(4-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C15H20N4O9S2/c16-30(26,27)10-3-1-9(2-4-10)19-5-8(17-18-19)7-29(24,25)15-14(23)13(22)12(21)11(6-20)28-15/h1-5,11-15,20-23H,6-7H2,(H2,16,26,27)/t11-,12-,13+,14-,15+/m1/s1
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9.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314535
PNG
(CHEMBL1091781 | Methyl N-4-(Aminosulfonyl)phenethy...)
Show SMILES COC(=O)[C@H]1O[C@@H](SNCCc2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C21H28N2O11S2/c1-11(24)31-16-17(32-12(2)25)19(33-13(3)26)21(34-18(16)20(27)30-4)35-23-10-9-14-5-7-15(8-6-14)36(22,28)29/h5-8,16-19,21,23H,9-10H2,1-4H3,(H2,22,28,29)/t16-,17+,18+,19-,21+/m1/s1
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9.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314534
PNG
(CHEMBL1090030 | N-4-(Aminosulfonyl)phenethyl-S-(2,...)
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)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C22H30N2O13S2/c1-12(25)33-11-18-19(34-13(2)26)20(35-14(3)27)21(36-15(4)28)22(37-18)39(31,32)24-10-9-16-5-7-17(8-6-16)38(23,29)30/h5-8,18-22,24H,9-11H2,1-4H3,(H2,23,29,30)/t18-,19-,20+,21-,22+/m1/s1
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9.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314546
PNG
(CHEMBL1093297 | N-4-(Aminosulfonyl)phenethyl-S-(2,...)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C34H46N2O21S2/c1-16(37)48-14-25-27(50-18(3)39)29(51-19(4)40)31(53-21(6)42)33(55-25)57-28-26(15-49-17(2)38)56-34(32(54-22(7)43)30(28)52-20(5)41)59(46,47)36-13-12-23-8-10-24(11-9-23)58(35,44)45/h8-11,25-34,36H,12-15H2,1-7H3,(H2,35,44,45)/t25-,26-,27+,28-,29+,30+,31-,32-,33+,34+/m1/s1
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9.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314542
PNG
((2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(N-(4-sulfamoy...)
Show SMILES NS(=O)(=O)c1ccc(CCNS(=O)(=O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C14H20N2O10S2/c15-27(22,23)8-3-1-7(2-4-8)5-6-16-28(24,25)14-11(19)9(17)10(18)12(26-14)13(20)21/h1-4,9-12,14,16-19H,5-6H2,(H,20,21)(H2,15,22,23)/t9-,10+,11+,12-,14-/m0/s1
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9.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314540
PNG
(CHEMBL1089370 | Methyl N-4-(Aminosulfonyl)phenethy...)
Show SMILES COC(=O)[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C21H28N2O13S2/c1-11(24)33-16-17(34-12(2)25)19(35-13(3)26)21(36-18(16)20(27)32-4)38(30,31)23-10-9-14-5-7-15(8-6-14)37(22,28)29/h5-8,16-19,21,23H,9-10H2,1-4H3,(H2,22,28,29)/t16-,17+,18+,19-,21+/m1/s1
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9.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314548
PNG
(CHEMBL1091318 | N-4-(Aminosulfonyl)benzyl-S-(2,2',...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C33H44N2O19S2/c1-15(36)45-13-24-26(47-17(3)38)28(48-18(4)39)30(50-20(6)41)32(52-24)54-27-25(14-46-16(2)37)53-33(31(51-21(7)42)29(27)49-19(5)40)55-35-12-22-8-10-23(11-9-22)56(34,43)44/h8-11,24-33,35H,12-14H2,1-7H3,(H2,34,43,44)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+/m1/s1
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9.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50314533
PNG
(CHEMBL1094037 | Methyl N-4-(Aminosulfonyl)benzyl-S...)
Show SMILES COC(=O)[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)S(=O)(=O)NCc1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C20H26N2O13S2/c1-10(23)32-15-16(33-11(2)24)18(34-12(3)25)20(35-17(15)19(26)31-4)37(29,30)22-9-13-5-7-14(8-6-13)36(21,27)28/h5-8,15-18,20,22H,9H2,1-4H3,(H2,21,27,28)/t15-,16+,17+,18-,20+/m1/s1
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9.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
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