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Compile Data Set for Download or QSAR

Found 92 hits Enz. Inhib. hit(s) with all data for entry = 50033945   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50354347
PNG
(CHEMBL1836622)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2nnn(c2I)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C23H27IN4O11S2/c1-11(29)35-9-18-19(36-12(2)30)20(37-13(3)31)21(38-14(4)32)23(39-18)40-10-17-22(24)28(27-26-17)15-5-7-16(8-6-15)41(25,33)34/h5-8,18-21,23H,9-10H2,1-4H3,(H2,25,33,34)/t18-,19-,20+,21-,23+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50278700
PNG
(4-(4-{[2',3',4',6'-Tetra-O-acetyl-beta-D-glucopyra...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C23H28N4O11S2/c1-12(28)34-10-19-20(35-13(2)29)21(36-14(3)30)22(37-15(4)31)23(38-19)39-11-16-9-27(26-25-16)17-5-7-18(8-6-17)40(24,32)33/h5-9,19-23H,10-11H2,1-4H3,(H2,24,32,33)/t19-,20-,21+,22-,23+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50278783
PNG
(4-(4-{[2',3',4',6'-Tetra-O-acetyl-beta-D-galactopy...)
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
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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5.30n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50354340
PNG
(CHEMBL1836630)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nnc(CS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1I
Show InChI InChI=1S/C15H19IN4O9S2/c16-14-9(18-19-20(14)7-1-3-8(4-2-7)31(17,27)28)6-30(25,26)15-13(24)12(23)11(22)10(5-21)29-15/h1-4,10-13,15,21-24H,5-6H2,(H2,17,27,28)/t10-,11-,12+,13-,15+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50354334
PNG
(CHEMBL1836629)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nnc(CS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1I
Show InChI InChI=1S/C15H19IN4O7S2/c16-14-9(6-28-15-13(24)12(23)11(22)10(5-21)27-15)18-19-20(14)7-1-3-8(4-2-7)29(17,25)26/h1-4,10-13,15,21-24H,5-6H2,(H2,17,25,26)/t10-,11-,12+,13-,15+/m1/s1
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5.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50278844
PNG
(4-(4-{[beta-D-glucopyranosyl]thiomethyl}-1-H-1,2,3...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
Show InChI InChI=1S/C15H20N4O7S2/c16-28(24,25)10-3-1-9(2-4-10)19-5-8(17-18-19)7-27-15-14(23)13(22)12(21)11(6-20)26-15/h1-5,11-15,20-23H,6-7H2,(H2,16,24,25)/t11-,12-,13+,14-,15+/m1/s1
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5.60n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
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 CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50278847
PNG
(4-(4-{[beta-D-galactopyranosyl]thiomethyl}-1-H-1,2...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
Show InChI InChI=1S/C15H20N4O7S2/c16-28(24,25)10-3-1-9(2-4-10)19-5-8(17-18-19)7-27-15-14(23)13(22)12(21)11(6-20)26-15/h1-5,11-15,20-23H,6-7H2,(H2,16,24,25)/t11-,12+,13+,14-,15+/m1/s1
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6.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50354347
PNG
(CHEMBL1836622)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2nnn(c2I)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C23H27IN4O11S2/c1-11(29)35-9-18-19(36-12(2)30)20(37-13(3)31)21(38-14(4)32)23(39-18)40-10-17-22(24)28(27-26-17)15-5-7-16(8-6-15)41(25,33)34/h5-8,18-21,23H,9-10H2,1-4H3,(H2,25,33,34)/t18-,19-,20+,21-,23+/m1/s1
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6.20n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50278847
PNG
(4-(4-{[beta-D-galactopyranosyl]thiomethyl}-1-H-1,2...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
Show InChI InChI=1S/C15H20N4O7S2/c16-28(24,25)10-3-1-9(2-4-10)19-5-8(17-18-19)7-27-15-14(23)13(22)12(21)11(6-20)26-15/h1-5,11-15,20-23H,6-7H2,(H2,16,24,25)/t11-,12+,13+,14-,15+/m1/s1
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6.20n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50354334
PNG
(CHEMBL1836629)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nnc(CS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1I
Show InChI InChI=1S/C15H19IN4O7S2/c16-14-9(6-28-15-13(24)12(23)11(22)10(5-21)27-15)18-19-20(14)7-1-3-8(4-2-7)29(17,25)26/h1-4,10-13,15,21-24H,5-6H2,(H2,17,25,26)/t10-,11-,12+,13-,15+/m1/s1
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6.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
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
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 CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50354341
PNG
(CHEMBL1836624)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nnc(CS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1I
Show InChI InChI=1S/C15H19IN4O7S2/c16-14-9(6-28-15-13(24)12(23)11(22)10(5-21)27-15)18-19-20(14)7-1-3-8(4-2-7)29(17,25)26/h1-4,10-13,15,21-24H,5-6H2,(H2,17,25,26)/t10-,11+,12+,13-,15+/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 CA9 by CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50278783
PNG
(4-(4-{[2',3',4',6'-Tetra-O-acetyl-beta-D-galactopy...)
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
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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7.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
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
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 CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50278108
PNG
(4-(4-{[beta-D-galactopyranosyl]sulfonylmethyl}-1-H...)
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
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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7.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50354341
PNG
(CHEMBL1836624)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nnc(CS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1I
Show InChI InChI=1S/C15H19IN4O7S2/c16-14-9(6-28-15-13(24)12(23)11(22)10(5-21)27-15)18-19-20(14)7-1-3-8(4-2-7)29(17,25)26/h1-4,10-13,15,21-24H,5-6H2,(H2,17,25,26)/t10-,11+,12+,13-,15+/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 CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50354336
PNG
(CHEMBL1834000)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2nnn(c2C#CCO)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C26H30N4O12S2/c1-14(32)38-12-22-23(39-15(2)33)24(40-16(3)34)25(41-17(4)35)26(42-22)43-13-20-21(6-5-11-31)30(29-28-20)18-7-9-19(10-8-18)44(27,36)37/h7-10,22-26,31H,11-13H2,1-4H3,(H2,27,36,37)/t22-,23-,24+,25-,26+/m1/s1
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7.90n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50278108
PNG
(4-(4-{[beta-D-galactopyranosyl]sulfonylmethyl}-1-H...)
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
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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8.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50354345
PNG
(CHEMBL1836625)
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)Cc1nnn(c1I)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H27IN4O13S2/c1-11(29)37-9-18-19(38-12(2)30)20(39-13(3)31)21(40-14(4)32)23(41-18)42(33,34)10-17-22(24)28(27-26-17)15-5-7-16(8-6-15)43(25,35)36/h5-8,18-21,23H,9-10H2,1-4H3,(H2,25,35,36)/t18-,19-,20+,21-,23+/m1/s1
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8.60n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50278700
PNG
(4-(4-{[2',3',4',6'-Tetra-O-acetyl-beta-D-glucopyra...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C23H28N4O11S2/c1-12(28)34-10-19-20(35-13(2)29)21(36-14(3)30)22(37-15(4)31)23(38-19)39-11-16-9-27(26-25-16)17-5-7-18(8-6-17)40(24,32)33/h5-9,19-23H,10-11H2,1-4H3,(H2,24,32,33)/t19-,20-,21+,22-,23+/m1/s1
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8.60n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50278781
PNG
(4-(4-{[2',3',4',6'-Tetra-O-acetyl-beta-D-galactopy...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Show InChI InChI=1S/C23H28N4O11S2/c1-12(28)34-10-19-20(35-13(2)29)21(36-14(3)30)22(37-15(4)31)23(38-19)39-11-16-9-27(26-25-16)17-5-7-18(8-6-17)40(24,32)33/h5-9,19-23H,10-11H2,1-4H3,(H2,24,32,33)/t19-,20+,21+,22-,23+/m1/s1
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8.60n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50354346
PNG
(CHEMBL1836623)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2nnn(c2I)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Show InChI InChI=1S/C23H27IN4O11S2/c1-11(29)35-9-18-19(36-12(2)30)20(37-13(3)31)21(38-14(4)32)23(39-18)40-10-17-22(24)28(27-26-17)15-5-7-16(8-6-15)41(25,33)34/h5-8,18-21,23H,9-10H2,1-4H3,(H2,25,33,34)/t18-,19+,20+,21-,23+/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 CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50354335
PNG
(CHEMBL1836634)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2nnn(c2C#CCO)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Show InChI InChI=1S/C26H30N4O12S2/c1-14(32)38-12-22-23(39-15(2)33)24(40-16(3)34)25(41-17(4)35)26(42-22)43-13-20-21(6-5-11-31)30(29-28-20)18-7-9-19(10-8-18)44(27,36)37/h7-10,22-26,31H,11-13H2,1-4H3,(H2,27,36,37)/t22-,23+,24+,25-,26+/m1/s1
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9n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50354344
PNG
(CHEMBL1836626)
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)Cc1nnn(c1I)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H27IN4O13S2/c1-11(29)37-9-18-19(38-12(2)30)20(39-13(3)31)21(40-14(4)32)23(41-18)42(33,34)10-17-22(24)28(27-26-17)15-5-7-16(8-6-15)43(25,35)36/h5-8,18-21,23H,9-10H2,1-4H3,(H2,25,35,36)/t18-,19+,20+,21-,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 CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
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
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 CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50278781
PNG
(4-(4-{[2',3',4',6'-Tetra-O-acetyl-beta-D-galactopy...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Show InChI InChI=1S/C23H28N4O11S2/c1-12(28)34-10-19-20(35-13(2)29)21(36-14(3)30)22(37-15(4)31)23(38-19)39-11-16-9-27(26-25-16)17-5-7-18(8-6-17)40(24,32)33/h5-9,19-23H,10-11H2,1-4H3,(H2,24,32,33)/t19-,20+,21+,22-,23+/m1/s1
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9.20n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
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
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 CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50278108
PNG
(4-(4-{[beta-D-galactopyranosyl]sulfonylmethyl}-1-H...)
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
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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9.40n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50354339
PNG
(CHEMBL1836631)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nnc(CS(=O)(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1I
Show InChI InChI=1S/C15H19IN4O9S2/c16-14-9(18-19-20(14)7-1-3-8(4-2-7)31(17,27)28)6-30(25,26)15-13(24)12(23)11(22)10(5-21)29-15/h1-4,10-13,15,21-24H,5-6H2,(H2,17,27,28)/t10-,11+,12+,13-,15+/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 CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
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
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 CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50278844
PNG
(4-(4-{[beta-D-glucopyranosyl]thiomethyl}-1-H-1,2,3...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
Show InChI InChI=1S/C15H20N4O7S2/c16-28(24,25)10-3-1-9(2-4-10)19-5-8(17-18-19)7-27-15-14(23)13(22)12(21)11(6-20)26-15/h1-5,11-15,20-23H,6-7H2,(H2,16,24,25)/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 CA12 by CO2 hydration based stopped flow assay


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50278700
PNG
(4-(4-{[2',3',4',6'-Tetra-O-acetyl-beta-D-glucopyra...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C23H28N4O11S2/c1-12(28)34-10-19-20(35-13(2)29)21(36-14(3)30)22(37-15(4)31)23(38-19)39-11-16-9-27(26-25-16)17-5-7-18(8-6-17)40(24,32)33/h5-9,19-23H,10-11H2,1-4H3,(H2,24,32,33)/t19-,20-,21+,22-,23+/m1/s1
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9.60n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50278781
PNG
(4-(4-{[2',3',4',6'-Tetra-O-acetyl-beta-D-galactopy...)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Show InChI InChI=1S/C23H28N4O11S2/c1-12(28)34-10-19-20(35-13(2)29)21(36-14(3)30)22(37-15(4)31)23(38-19)39-11-16-9-27(26-25-16)17-5-7-18(8-6-17)40(24,32)33/h5-9,19-23H,10-11H2,1-4H3,(H2,24,32,33)/t19-,20+,21+,22-,23+/m1/s1
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9.90n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50354347
PNG
(CHEMBL1836622)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2nnn(c2I)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C23H27IN4O11S2/c1-11(29)35-9-18-19(36-12(2)30)20(37-13(3)31)21(38-14(4)32)23(39-18)40-10-17-22(24)28(27-26-17)15-5-7-16(8-6-15)41(25,33)34/h5-8,18-21,23H,9-10H2,1-4H3,(H2,25,33,34)/t18-,19-,20+,21-,23+/m1/s1
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10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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
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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10.3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50278847
PNG
(4-(4-{[beta-D-galactopyranosyl]thiomethyl}-1-H-1,2...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
Show InChI InChI=1S/C15H20N4O7S2/c16-28(24,25)10-3-1-9(2-4-10)19-5-8(17-18-19)7-27-15-14(23)13(22)12(21)11(6-20)26-15/h1-5,11-15,20-23H,6-7H2,(H2,16,24,25)/t11-,12+,13+,14-,15+/m1/s1
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10.3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50354345
PNG
(CHEMBL1836625)
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)Cc1nnn(c1I)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H27IN4O13S2/c1-11(29)37-9-18-19(38-12(2)30)20(39-13(3)31)21(40-14(4)32)23(41-18)42(33,34)10-17-22(24)28(27-26-17)15-5-7-16(8-6-15)43(25,35)36/h5-8,18-21,23H,9-10H2,1-4H3,(H2,25,35,36)/t18-,19-,20+,21-,23+/m1/s1
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10.6n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50354334
PNG
(CHEMBL1836629)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nnc(CS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1I
Show InChI InChI=1S/C15H19IN4O7S2/c16-14-9(6-28-15-13(24)12(23)11(22)10(5-21)27-15)18-19-20(14)7-1-3-8(4-2-7)29(17,25)26/h1-4,10-13,15,21-24H,5-6H2,(H2,17,25,26)/t10-,11-,12+,13-,15+/m1/s1
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10.7n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50354341
PNG
(CHEMBL1836624)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nnc(CS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1I
Show InChI InChI=1S/C15H19IN4O7S2/c16-14-9(6-28-15-13(24)12(23)11(22)10(5-21)27-15)18-19-20(14)7-1-3-8(4-2-7)29(17,25)26/h1-4,10-13,15,21-24H,5-6H2,(H2,17,25,26)/t10-,11+,12+,13-,15+/m1/s1
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10.7n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50278783
PNG
(4-(4-{[2',3',4',6'-Tetra-O-acetyl-beta-D-galactopy...)
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
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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10.9n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50354346
PNG
(CHEMBL1836623)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2nnn(c2I)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
Show InChI InChI=1S/C23H27IN4O11S2/c1-11(29)35-9-18-19(36-12(2)30)20(37-13(3)31)21(38-14(4)32)23(39-18)40-10-17-22(24)28(27-26-17)15-5-7-16(8-6-15)41(25,33)34/h5-8,18-21,23H,9-10H2,1-4H3,(H2,25,33,34)/t18-,19+,20+,21-,23+/m1/s1
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11.2n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50354338
PNG
(CHEMBL1836632)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nnc(CS(=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)c1I
Show InChI InChI=1S/C21H29IN4O14S2/c22-19-10(24-25-26(19)8-1-3-9(4-2-8)42(23,36)37)7-41(34,35)21-17(33)15(31)18(12(6-28)39-21)40-20-16(32)14(30)13(29)11(5-27)38-20/h1-4,11-18,20-21,27-33H,5-7H2,(H2,23,36,37)/t11-,12-,13-,14+,15-,16-,17-,18-,20-,21+/m1/s1
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11.7n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50354336
PNG
(CHEMBL1834000)
Show SMILES CC(=O)OC[C@H]1O[C@@H](SCc2nnn(c2C#CCO)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C26H30N4O12S2/c1-14(32)38-12-22-23(39-15(2)33)24(40-16(3)34)25(41-17(4)35)26(42-22)43-13-20-21(6-5-11-31)30(29-28-20)18-7-9-19(10-8-18)44(27,36)37/h7-10,22-26,31H,11-13H2,1-4H3,(H2,27,36,37)/t22-,23-,24+,25-,26+/m1/s1
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11.9n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
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



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
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



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50354339
PNG
(CHEMBL1836631)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nnc(CS(=O)(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1I
Show InChI InChI=1S/C15H19IN4O9S2/c16-14-9(18-19-20(14)7-1-3-8(4-2-7)31(17,27)28)6-30(25,26)15-13(24)12(23)11(22)10(5-21)29-15/h1-4,10-13,15,21-24H,5-6H2,(H2,17,27,28)/t10-,11+,12+,13-,15+/m1/s1
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37.9n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50354344
PNG
(CHEMBL1836626)
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)Cc1nnn(c1I)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H27IN4O13S2/c1-11(29)37-9-18-19(38-12(2)30)20(39-13(3)31)21(40-14(4)32)23(41-18)42(33,34)10-17-22(24)28(27-26-17)15-5-7-16(8-6-15)43(25,35)36/h5-8,18-21,23H,9-10H2,1-4H3,(H2,25,35,36)/t18-,19+,20+,21-,23+/m1/s1
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38.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50354342
PNG
(CHEMBL1836628)
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)Cc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C35H44N4O21S2/c1-16(40)51-13-26-28(53-18(3)42)30(54-19(4)43)32(56-21(6)45)34(58-26)60-29-27(14-52-17(2)41)59-35(33(57-22(7)46)31(29)55-20(5)44)61(47,48)15-23-12-39(38-37-23)24-8-10-25(11-9-24)62(36,49)50/h8-12,26-35H,13-15H2,1-7H3,(H2,36,49,50)/t26-,27-,28-,29-,30+,31+,32-,33-,34-,35+/m1/s1
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44.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50354337
PNG
(CHEMBL1836633)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS(=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)nn1
Show InChI InChI=1S/C21H30N4O14S2/c22-41(35,36)11-3-1-10(2-4-11)25-5-9(23-24-25)8-40(33,34)21-18(32)16(30)19(13(7-27)38-21)39-20-17(31)15(29)14(28)12(6-26)37-20/h1-5,12-21,26-32H,6-8H2,(H2,22,35,36)/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21+/m1/s1
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48.2n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 6905-18 (2011)


Article DOI: 10.1021/jm200892s
BindingDB Entry DOI: 10.7270/Q2BG2PDZ
More data for this
Ligand-Target Pair
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