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Compile Data Set for Download or QSAR

Found 248 hits with Last Name = 'kasimogullari' and Initial = 'r'   
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))
BDBM50424254
PNG
(CHEMBL2314162)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2nn(c(c2C(O)=O)-c2ccccc2)-c2cccc(c2)N=Nc2c(O)ccc3ccccc23)cc1 |w:31.33|
Show InChI InChI=1S/C33H24N6O6S/c34-46(44,45)25-16-14-22(15-17-25)35-32(41)30-28(33(42)43)31(21-8-2-1-3-9-21)39(38-30)24-11-6-10-23(19-24)36-37-29-26-12-5-4-7-20(26)13-18-27(29)40/h1-19,40H,(H,35,41)(H,42,43)(H2,34,44,45)
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12n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Un-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50330333
PNG
(CHEMBL1276023 | Ethyl1-(3-(2-(1-tert-butoxy-1,3-di...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(NN=C(C(C)=O)C(=O)OC(C)(C)C)c1)C(=O)Nc1nnc(s1)S(N)(=O)=O |w:22.23|
Show InChI InChI=1S/C29H30N8O8S2/c1-6-44-25(40)20-22(24(39)31-27-34-35-28(46-27)47(30,42)43)36-37(23(20)17-11-8-7-9-12-17)19-14-10-13-18(15-19)32-33-21(16(2)38)26(41)45-29(3,4)5/h7-15,32H,6H2,1-5H3,(H2,30,42,43)(H,31,34,39)
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30n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50330332
PNG
(CHEMBL1276022 | Diethyl 2-(2-(3-(4-(ethoxycarbonyl...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#6](=[#7]\[#7]-c1cccc(c1)-n1nc(-[#6](=O)-[#7]-c2nnc(s2)S([#7])(=O)=O)c(-[#6](=O)-[#8]-[#6]-[#6])c1-c1ccccc1)\[#6](=O)-[#8]-[#6]-[#6]
Show InChI InChI=1S/C28H28N8O9S2/c1-4-43-24(38)19-20(23(37)30-27-33-34-28(46-27)47(29,41)42)35-36(22(19)16-11-8-7-9-12-16)18-14-10-13-17(15-18)31-32-21(25(39)44-5-2)26(40)45-6-3/h7-15,31H,4-6H2,1-3H3,(H2,29,41,42)(H,30,33,37)
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50n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM238298
PNG
(1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoy...)
Show SMILES Nc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C29H23N5O4S/c30-21-12-7-13-23(18-21)34-27(19-8-3-1-4-9-19)25(28(35)20-10-5-2-6-11-20)26(33-34)29(36)32-22-14-16-24(17-15-22)39(31,37)38/h1-18H,30H2,(H,32,36)(H2,31,37,38)
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55 -41.4n/an/an/an/an/a7.425



Dumlupinar University



Assay Description
CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...


J Enzyme Inhib Med Chem 28: 328-36 (2013)


Article DOI: 10.3109/14756366.2011.651465
BindingDB Entry DOI: 10.7270/Q2V986ZJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50424250
PNG
(CHEMBL2314153)
Show SMILES CC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(O)=O)c1-c1ccccc1)C(=O)c1ccccc1 |w:4.4|
Show InChI InChI=1S/C33H26N6O7S/c1-20(40)28(31(41)22-11-6-3-7-12-22)37-36-24-13-8-14-25(19-24)39-30(21-9-4-2-5-10-21)27(33(43)44)29(38-39)32(42)35-23-15-17-26(18-16-23)47(34,45)46/h2-19,36H,1H3,(H,35,42)(H,43,44)(H2,34,45,46)
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62n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Un-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM238299
PNG
(1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoy...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2nn(c(c2C(=O)c2ccccc2)-c2ccccc2)-c2cccc(c2)N=[N+]=[N-])cc1
Show InChI InChI=1S/C29H21N7O4S/c30-35-33-22-12-7-13-23(18-22)36-27(19-8-3-1-4-9-19)25(28(37)20-10-5-2-6-11-20)26(34-36)29(38)32-21-14-16-24(17-15-21)41(31,39)40/h1-18H,(H,32,38)(H2,31,39,40)
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64 -41.1n/an/an/an/an/a7.425



Dumlupinar University



Assay Description
CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...


J Enzyme Inhib Med Chem 28: 328-36 (2013)


Article DOI: 10.3109/14756366.2011.651465
BindingDB Entry DOI: 10.7270/Q2V986ZJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50330337
PNG
(CHEMBL1276394 | Ethyl1-(3-iodophenyl)-5-phenyl-3-(...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(I)c1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C21H17IN6O5S2/c1-2-33-19(30)15-16(18(29)24-20-25-26-21(34-20)35(23,31)32)27-28(14-10-6-9-13(22)11-14)17(15)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H2,23,31,32)(H,24,25,29)
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70n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM238307
PNG
([NiL2(H2O)2] (3))
Show SMILES NS(=O)(=O)c1nnc(s1)N1C(=O)C2=[N](N(C(=C2C(=O)c2ccccc2)c2ccccc2)c2cccc(c2)[N+]([O-])=O)[Ni]11N(C(=O)C2=[N]1N(C(=C2C(=O)c1ccccc1)c1ccccc1)c1cccc(c1)[N+]([O-])=O)c1nnc(s1)S(N)(=O)=O |c:16,50,54,t:13|
Show InChI InChI=1S/2C25H17N7O6S2.Ni/c2*26-40(37,38)25-29-28-24(39-25)27-23(34)20-19(22(33)16-10-5-2-6-11-16)21(15-8-3-1-4-9-15)31(30-20)17-12-7-13-18(14-17)32(35)36;/h2*1-14H,(H3,26,27,28,34,37,38);/q;;+2/p-2
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81n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
The method for determination of Ki values is described elsewhere [Landolfi et al., J. Pharmacol. Toxicol. Methods, 38:169-172; Bülbül et al., J. Enzy...


J Enzyme Inhib Med Chem 28: 311-5 (2013)


Article DOI: 10.3109/14756366.2012.712516
BindingDB Entry DOI: 10.7270/Q2QN65NJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM193743
PNG
(Ethyl 3-oxo-2-(2-(3-(5-phenyl-3,4-bis((5-sulfamoyl...)
Show SMILES CCCC(=O)C(=N\Nc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)Nc2nnc(s2)S(N)(=O)=O)c1-c1ccccc1)\C(=O)OCC
Show InChI InChI=1S/C29H28N12O9S4/c1-3-9-18(42)20(25(45)50-4-2)35-34-16-12-8-13-17(14-16)41-22(15-10-6-5-7-11-15)19(23(43)32-26-36-38-28(51-26)53(30,46)47)21(40-41)24(44)33-27-37-39-29(52-27)54(31,48)49/h5-8,10-14,34H,3-4,9H2,1-2H3,(H2,30,46,47)(H2,31,48,49)(H,32,36,43)(H,33,37,44)/b35-20-
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84n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
CA activity was measured according to the method described by Verpoorte et al. in inhibition studies, spectrophotometrically [Biochem., 242:4221-4229...


Bioorg Chem 68: 64-71 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.006
BindingDB Entry DOI: 10.7270/Q2N29VQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50330337
PNG
(CHEMBL1276394 | Ethyl1-(3-iodophenyl)-5-phenyl-3-(...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(I)c1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C21H17IN6O5S2/c1-2-33-19(30)15-16(18(29)24-20-25-26-21(34-20)35(23,31)32)27-28(14-10-6-9-13(22)11-14)17(15)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H2,23,31,32)(H,24,25,29)
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90n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM193747
PNG
(Methyl 2-((3-(5-phenyl-3,4-bis((5-sulfamoyl-1,3,4-...)
Show SMILES COC(=O)C(\N=N\c1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)Nc2nnc(s2)S(N)(=O)=O)c1-c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1/C30H24N12O10S5/c1-52-26(45)25(55(46,47)19-13-6-3-7-14-19)36-35-17-11-8-12-18(15-17)42-22(16-9-4-2-5-10-16)20(23(43)33-27-37-39-29(53-27)56(31,48)49)21(41-42)24(44)34-28-38-40-30(54-28)57(32,50)51/h2-15,25H,1H3,(H2,31,48,49)(H2,32,50,51)(H,33,37,43)(H,34,38,44)/b36-35+
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92n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
CA activity was measured according to the method described by Verpoorte et al. in inhibition studies, spectrophotometrically [Biochem., 242:4221-4229...


Bioorg Chem 68: 64-71 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.006
BindingDB Entry DOI: 10.7270/Q2N29VQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50424245
PNG
(CHEMBL2314158)
Show SMILES CC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(O)=O)c1-c1ccccc1)C(=O)OC(C)(C)C |w:4.4|
Show InChI InChI=1S/C31H30N6O8S/c1-18(38)25(30(42)45-31(2,3)4)35-34-21-11-8-12-22(17-21)37-27(19-9-6-5-7-10-19)24(29(40)41)26(36-37)28(39)33-20-13-15-23(16-14-20)46(32,43)44/h5-17,34H,1-4H3,(H,33,39)(H,40,41)(H2,32,43,44)
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95n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50424253
PNG
(CHEMBL2314161)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(c1)[N+]([O-])=O)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H21N5O7S/c1-2-37-25(32)21-22(24(31)27-17-11-13-20(14-12-17)38(26,35)36)28-29(23(21)16-7-4-3-5-8-16)18-9-6-10-19(15-18)30(33)34/h3-15H,2H2,1H3,(H,27,31)(H2,26,35,36)
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102n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM238298
PNG
(1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoy...)
Show SMILES Nc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C29H23N5O4S/c30-21-12-7-13-23(18-21)34-27(19-8-3-1-4-9-19)25(28(35)20-10-5-2-6-11-20)26(33-34)29(36)32-22-14-16-24(17-15-22)39(31,37)38/h1-18H,30H2,(H,32,36)(H2,31,37,38)
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108 -39.8n/an/an/an/an/a7.425



Dumlupinar University



Assay Description
CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...


J Enzyme Inhib Med Chem 28: 328-36 (2013)


Article DOI: 10.3109/14756366.2011.651465
BindingDB Entry DOI: 10.7270/Q2V986ZJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50330333
PNG
(CHEMBL1276023 | Ethyl1-(3-(2-(1-tert-butoxy-1,3-di...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(NN=C(C(C)=O)C(=O)OC(C)(C)C)c1)C(=O)Nc1nnc(s1)S(N)(=O)=O |w:22.23|
Show InChI InChI=1S/C29H30N8O8S2/c1-6-44-25(40)20-22(24(39)31-27-34-35-28(46-27)47(30,42)43)36-37(23(20)17-11-8-7-9-12-17)19-14-10-13-18(15-19)32-33-21(16(2)38)26(41)45-29(3,4)5/h7-15,32H,6H2,1-5H3,(H2,30,42,43)(H,31,34,39)
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110n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50424247
PNG
(CHEMBL2314156)
Show SMILES CCCC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(O)=O)c1-c1ccccc1)C(=O)OCC |w:6.6|
Show InChI InChI=1S/C31H30N6O8S/c1-3-9-24(38)26(31(42)45-4-2)35-34-21-12-8-13-22(18-21)37-28(19-10-6-5-7-11-19)25(30(40)41)27(36-37)29(39)33-20-14-16-23(17-15-20)46(32,43)44/h5-8,10-18,34H,3-4,9H2,1-2H3,(H,33,39)(H,40,41)(H2,32,43,44)
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111n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50424249
PNG
(CHEMBL2314154)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(O)=O)c1-c1ccccc1)C(=O)c1ccccc1 |w:6.6|
Show InChI InChI=1S/C34H28N6O8S/c1-2-48-34(45)29(31(41)22-12-7-4-8-13-22)38-37-24-14-9-15-25(20-24)40-30(21-10-5-3-6-11-21)27(33(43)44)28(39-40)32(42)36-23-16-18-26(19-17-23)49(35,46)47/h3-20,37H,2H2,1H3,(H,36,42)(H,43,44)(H2,35,46,47)
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115n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM193738
PNG
(1-(3-(2-(1,3-Dioxo-1-phenylbutan-2-ylidene)hydrazi...)
Show SMILES CC(=O)C(=N\Nc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)Nc2nnc(s2)S(N)(=O)=O)c1-c1ccccc1)\C(=O)c1ccccc1
Show InChI InChI=1S/C31H24N12O8S4/c1-16(44)22(25(45)18-11-6-3-7-12-18)37-36-19-13-8-14-20(15-19)43-24(17-9-4-2-5-10-17)21(26(46)34-28-38-40-30(52-28)54(32,48)49)23(42-43)27(47)35-29-39-41-31(53-29)55(33,50)51/h2-15,36H,1H3,(H2,32,48,49)(H2,33,50,51)(H,34,38,46)(H,35,39,47)/b37-22-
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119n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
CA activity was measured according to the method described by Verpoorte et al. in inhibition studies, spectrophotometrically [Biochem., 242:4221-4229...


Bioorg Chem 68: 64-71 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.006
BindingDB Entry DOI: 10.7270/Q2N29VQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM193738
PNG
(1-(3-(2-(1,3-Dioxo-1-phenylbutan-2-ylidene)hydrazi...)
Show SMILES CC(=O)C(=N\Nc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)Nc2nnc(s2)S(N)(=O)=O)c1-c1ccccc1)\C(=O)c1ccccc1
Show InChI InChI=1S/C31H24N12O8S4/c1-16(44)22(25(45)18-11-6-3-7-12-18)37-36-19-13-8-14-20(15-19)43-24(17-9-4-2-5-10-17)21(26(46)34-28-38-40-30(52-28)54(32,48)49)23(42-43)27(47)35-29-39-41-31(53-29)55(33,50)51/h2-15,36H,1H3,(H2,32,48,49)(H2,33,50,51)(H,34,38,46)(H,35,39,47)/b37-22-
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119n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
CA activity was measured according to the method described by Verpoorte et al. in inhibition studies, spectrophotometrically [Biochem., 242:4221-4229...


Bioorg Chem 68: 64-71 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.006
BindingDB Entry DOI: 10.7270/Q2N29VQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50330331
PNG
(CHEMBL1276021 | Ethyl1-(3-(2-(1-ethoxy-1,3-dioxobu...)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)OCC)c1-c1ccccc1)C(C)=O |w:6.6|
Show InChI InChI=1S/C27H26N8O8S2/c1-4-42-24(38)19-21(23(37)29-26-32-33-27(44-26)45(28,40)41)34-35(22(19)16-10-7-6-8-11-16)18-13-9-12-17(14-18)30-31-20(15(3)36)25(39)43-5-2/h6-14,30H,4-5H2,1-3H3,(H2,28,40,41)(H,29,32,37)
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120n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50424249
PNG
(CHEMBL2314154)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(O)=O)c1-c1ccccc1)C(=O)c1ccccc1 |w:6.6|
Show InChI InChI=1S/C34H28N6O8S/c1-2-48-34(45)29(31(41)22-12-7-4-8-13-22)38-37-24-14-9-15-25(20-24)40-30(21-10-5-3-6-11-21)27(33(43)44)28(39-40)32(42)36-23-16-18-26(19-17-23)49(35,46)47/h3-20,37H,2H2,1H3,(H,36,42)(H,43,44)(H2,35,46,47)
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126n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50424251
PNG
(CHEMBL2314152)
Show SMILES [#7]S(=O)(=O)c1ccc(-[#7]-[#6](=O)-c2nn(c(c2-[#6](-[#8])=O)-c2ccccc2)-c2cccc(-[#7]\[#7]=[#6](\[#6](=O)-c3ccccc3)-[#6](=O)-c3ccccc3)c2)cc1
Show InChI InChI=1S/C38H28N6O7S/c39-52(50,51)30-21-19-27(20-22-30)40-37(47)32-31(38(48)49)34(24-11-4-1-5-12-24)44(43-32)29-18-10-17-28(23-29)41-42-33(35(45)25-13-6-2-7-14-25)36(46)26-15-8-3-9-16-26/h1-23,41H,(H,40,47)(H,48,49)(H2,39,50,51)
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128n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM238299
PNG
(1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoy...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2nn(c(c2C(=O)c2ccccc2)-c2ccccc2)-c2cccc(c2)N=[N+]=[N-])cc1
Show InChI InChI=1S/C29H21N7O4S/c30-35-33-22-12-7-13-23(18-22)36-27(19-8-3-1-4-9-19)25(28(37)20-10-5-2-6-11-20)26(34-36)29(38)32-21-14-16-24(17-15-21)41(31,39)40/h1-18H,(H,32,38)(H2,31,39,40)
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129 -39.3n/an/an/an/an/a7.425



Dumlupinar University



Assay Description
CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...


J Enzyme Inhib Med Chem 28: 328-36 (2013)


Article DOI: 10.3109/14756366.2011.651465
BindingDB Entry DOI: 10.7270/Q2V986ZJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50424246
PNG
(CHEMBL2314157)
Show SMILES COC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(O)=O)c1-c1ccccc1)C(=O)C(C)C |w:5.5|
Show InChI InChI=1S/C30H28N6O8S/c1-17(2)27(37)25(30(41)44-3)34-33-20-10-7-11-21(16-20)36-26(18-8-5-4-6-9-18)23(29(39)40)24(35-36)28(38)32-19-12-14-22(15-13-19)45(31,42)43/h4-17,33H,1-3H3,(H,32,38)(H,39,40)(H2,31,42,43)
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136n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50424253
PNG
(CHEMBL2314161)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(c1)[N+]([O-])=O)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H21N5O7S/c1-2-37-25(32)21-22(24(31)27-17-11-13-20(14-12-17)38(26,35)36)28-29(23(21)16-7-4-3-5-8-16)18-9-6-10-19(15-18)30(33)34/h3-15H,2H2,1H3,(H,27,31)(H2,26,35,36)
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144n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM238306
PNG
([CoL2(H2O)2].2H2O (2))
Show SMILES NS(=O)(=O)c1nnc(s1)N1C(=O)C2=[N](N(C(=C2C(=O)c2ccccc2)c2ccccc2)c2cccc(c2)[N+]([O-])=O)[Co]11N(C(=O)C2=[N]1N(C(=C2C(=O)c1ccccc1)c1ccccc1)c1cccc(c1)[N+]([O-])=O)c1nnc(s1)S(N)(=O)=O |c:16,50,54,t:13|
Show InChI InChI=1S/2C25H17N7O6S2.Co/c2*26-40(37,38)25-29-28-24(39-25)27-23(34)20-19(22(33)16-10-5-2-6-11-16)21(15-8-3-1-4-9-15)31(30-20)17-12-7-13-18(14-17)32(35)36;/h2*1-14H,(H3,26,27,28,34,37,38);/q;;+2/p-2
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145n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
The method for determination of Ki values is described elsewhere [Landolfi et al., J. Pharmacol. Toxicol. Methods, 38:169-172; Bülbül et al., J. Enzy...


J Enzyme Inhib Med Chem 28: 311-5 (2013)


Article DOI: 10.3109/14756366.2012.712516
BindingDB Entry DOI: 10.7270/Q2QN65NJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM193744
PNG
(tert-Butyl 3-oxo-2-(2-(3-(5-phenyl-3,4-bis((5-sulf...)
Show SMILES CC(=O)C(=N\Nc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)Nc2nnc(s2)S(N)(=O)=O)c1-c1ccccc1)\C(=O)OC(C)(C)C
Show InChI InChI=1S/C29H28N12O9S4/c1-14(42)19(24(45)50-29(2,3)4)35-34-16-11-8-12-17(13-16)41-21(15-9-6-5-7-10-15)18(22(43)32-25-36-38-27(51-25)53(30,46)47)20(40-41)23(44)33-26-37-39-28(52-26)54(31,48)49/h5-13,34H,1-4H3,(H2,30,46,47)(H2,31,48,49)(H,32,36,43)(H,33,37,44)/b35-19-
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149n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
CA activity was measured according to the method described by Verpoorte et al. in inhibition studies, spectrophotometrically [Biochem., 242:4221-4229...


Bioorg Chem 68: 64-71 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.006
BindingDB Entry DOI: 10.7270/Q2N29VQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM193745
PNG
(1-(3-((2-Hydroxy-6-oxocyclohex-1-en-1-yl)diazenyl)...)
Show SMILES [#7]S(=O)(=O)c1nnc(-[#7]-[#6](=O)-c2nn(c(c2-[#6](=O)-[#7]-c2nnc(s2)S([#7])(=O)=O)-c2ccccc2)-c2cccc(-[#7]\[#7]=[#6]-3/[#6](=O)-[#6]-[#6]-[#6]-[#6]-3=O)c2)s1
Show InChI InChI=1S/C27H22N12O8S4/c28-50(44,45)26-36-34-24(48-26)30-22(42)18-20(23(43)31-25-35-37-27(49-25)51(29,46)47)38-39(21(18)13-6-2-1-3-7-13)15-9-4-8-14(12-15)32-33-19-16(40)10-5-11-17(19)41/h1-4,6-9,12,32H,5,10-11H2,(H2,28,44,45)(H2,29,46,47)(H,30,34,42)(H,31,35,43)
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157n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
CA activity was measured according to the method described by Verpoorte et al. in inhibition studies, spectrophotometrically [Biochem., 242:4221-4229...


Bioorg Chem 68: 64-71 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.006
BindingDB Entry DOI: 10.7270/Q2N29VQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50424250
PNG
(CHEMBL2314153)
Show SMILES CC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(O)=O)c1-c1ccccc1)C(=O)c1ccccc1 |w:4.4|
Show InChI InChI=1S/C33H26N6O7S/c1-20(40)28(31(41)22-11-6-3-7-12-22)37-36-24-13-8-14-25(19-24)39-30(21-9-4-2-5-10-21)27(33(43)44)29(38-39)32(42)35-23-15-17-26(18-16-23)47(34,45)46/h2-19,36H,1H3,(H,35,42)(H,43,44)(H2,34,45,46)
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159n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM238300
PNG
(4-benzoyl-1-(3-((2-hydroxy-4-oxopent-2-en-3-yl) di...)
Show SMILES [#6]-[#6](=O)-[#6](=[#7]\[#7]-c1cccc(c1)-n1nc(-[#6](=O)-[#7]-c2ccc(cc2)S([#7])(=O)=O)c(-[#6](=O)-c2ccccc2)c1-c1ccccc1)\[#6](-[#6])=O
Show InChI InChI=1S/C34H28N6O6S/c1-21(41)30(22(2)42)38-37-26-14-9-15-27(20-26)40-32(23-10-5-3-6-11-23)29(33(43)24-12-7-4-8-13-24)31(39-40)34(44)36-25-16-18-28(19-17-25)47(35,45)46/h3-20,37H,1-2H3,(H,36,44)(H2,35,45,46)
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160 -38.8n/an/an/an/an/a7.425



Dumlupinar University



Assay Description
CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...


J Enzyme Inhib Med Chem 28: 328-36 (2013)


Article DOI: 10.3109/14756366.2011.651465
BindingDB Entry DOI: 10.7270/Q2V986ZJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM238302
PNG
(4-benzoyl-1-(3-((3-hydroxy-1-oxo-1-phenylbut-2-en-...)
Show SMILES CC(=O)C(=N/Nc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)\C(=O)c1ccccc1
Show InChI InChI=1S/C39H30N6O6S/c1-25(46)34(38(48)28-16-9-4-10-17-28)43-42-30-18-11-19-31(24-30)45-36(26-12-5-2-6-13-26)33(37(47)27-14-7-3-8-15-27)35(44-45)39(49)41-29-20-22-32(23-21-29)52(40,50)51/h2-24,42H,1H3,(H,41,49)(H2,40,50,51)/b43-34+
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166 -38.7n/an/an/an/an/a7.425



Dumlupinar University



Assay Description
CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...


J Enzyme Inhib Med Chem 28: 328-36 (2013)


Article DOI: 10.3109/14756366.2011.651465
BindingDB Entry DOI: 10.7270/Q2V986ZJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50330338
PNG
(CHEMBL1276017 | Ethyl1-(3-(2-(2,4-dioxopentan-3-yl...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-c1c(nn(c1-c1ccccc1)-c1cccc(-[#7]\[#7]=[#6](/[#6](-[#6])=O)-[#6](-[#6])=O)c1)-[#6](=O)-[#7]-c1nnc(s1)S([#7])(=O)=O
Show InChI InChI=1S/C26H24N8O7S2/c1-4-41-24(38)19-21(23(37)28-25-31-32-26(42-25)43(27,39)40)33-34(22(19)16-9-6-5-7-10-16)18-12-8-11-17(13-18)29-30-20(14(2)35)15(3)36/h5-13,29H,4H2,1-3H3,(H2,27,39,40)(H,28,31,37)
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170n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM238307
PNG
([NiL2(H2O)2] (3))
Show SMILES NS(=O)(=O)c1nnc(s1)N1C(=O)C2=[N](N(C(=C2C(=O)c2ccccc2)c2ccccc2)c2cccc(c2)[N+]([O-])=O)[Ni]11N(C(=O)C2=[N]1N(C(=C2C(=O)c1ccccc1)c1ccccc1)c1cccc(c1)[N+]([O-])=O)c1nnc(s1)S(N)(=O)=O |c:16,50,54,t:13|
Show InChI InChI=1S/2C25H17N7O6S2.Ni/c2*26-40(37,38)25-29-28-24(39-25)27-23(34)20-19(22(33)16-10-5-2-6-11-16)21(15-8-3-1-4-9-15)31(30-20)17-12-7-13-18(14-17)32(35)36;/h2*1-14H,(H3,26,27,28,34,37,38);/q;;+2/p-2
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175n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
The method for determination of Ki values is described elsewhere [Landolfi et al., J. Pharmacol. Toxicol. Methods, 38:169-172; Bülbül et al., J. Enzy...


J Enzyme Inhib Med Chem 28: 311-5 (2013)


Article DOI: 10.3109/14756366.2012.712516
BindingDB Entry DOI: 10.7270/Q2QN65NJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50330339
PNG
(CHEMBL1276018 | Ethyl1-(3-(2-(1,3-dioxo-1-phenylbu...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(NN=C(C(C)=O)C(=O)c2ccccc2)c1)C(=O)Nc1nnc(s1)S(N)(=O)=O |w:22.23|
Show InChI InChI=1S/C31H26N8O7S2/c1-3-46-29(43)23-25(28(42)33-30-36-37-31(47-30)48(32,44)45)38-39(26(23)19-11-6-4-7-12-19)22-16-10-15-21(17-22)34-35-24(18(2)40)27(41)20-13-8-5-9-14-20/h4-17,34H,3H2,1-2H3,(H2,32,44,45)(H,33,36,42)
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190n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50424248
PNG
(CHEMBL2314155)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(O)=O)c1-c1ccccc1)C(C)=O |w:6.6|
Show InChI InChI=1S/C29H26N6O8S/c1-3-43-29(40)24(17(2)36)33-32-20-10-7-11-21(16-20)35-26(18-8-5-4-6-9-18)23(28(38)39)25(34-35)27(37)31-19-12-14-22(15-13-19)44(30,41)42/h4-16,32H,3H2,1-2H3,(H,31,37)(H,38,39)(H2,30,41,42)
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197n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50330331
PNG
(CHEMBL1276021 | Ethyl1-(3-(2-(1-ethoxy-1,3-dioxobu...)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)OCC)c1-c1ccccc1)C(C)=O |w:6.6|
Show InChI InChI=1S/C27H26N8O8S2/c1-4-42-24(38)19-21(23(37)29-26-32-33-27(44-26)45(28,40)41)34-35(22(19)16-10-7-6-8-11-16)18-13-9-12-17(14-18)30-31-20(15(3)36)25(39)43-5-2/h6-14,30H,4-5H2,1-3H3,(H2,28,40,41)(H,29,32,37)
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200n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM193742
PNG
(Diethyl 2-(2-(3-(5-phenyl-3,4-bis((5-sulfamoyl-1,3...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#6](=[#7]/[#7]-c1cccc(c1)-n1nc(-[#6](=O)-[#7]-c2nnc(s2)S([#7])(=O)=O)c(-[#6](=O)-[#7]-c2nnc(s2)S([#7])(=O)=O)c1-c1ccccc1)\[#6](=O)-[#8]-[#6]-[#6]
Show InChI InChI=1S/C28H26N12O10S4/c1-3-49-23(43)19(24(44)50-4-2)34-33-15-11-8-12-16(13-15)40-20(14-9-6-5-7-10-14)17(21(41)31-25-35-37-27(51-25)53(29,45)46)18(39-40)22(42)32-26-36-38-28(52-26)54(30,47)48/h5-13,33H,3-4H2,1-2H3,(H2,29,45,46)(H2,30,47,48)(H,31,35,41)(H,32,36,42)
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203n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
CA activity was measured according to the method described by Verpoorte et al. in inhibition studies, spectrophotometrically [Biochem., 242:4221-4229...


Bioorg Chem 68: 64-71 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.006
BindingDB Entry DOI: 10.7270/Q2N29VQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM193739
PNG
(Ethyl 3-oxo-2-(2-(3-(5-phenyl-3,4-bis((5-sulfamoyl...)
Show SMILES CCOC(=O)C(=N/Nc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)Nc2nnc(s2)S(N)(=O)=O)c1-c1ccccc1)\C(C)=O
Show InChI InChI=1S/C27H24N12O9S4/c1-3-48-23(43)18(13(2)40)33-32-15-10-7-11-16(12-15)39-20(14-8-5-4-6-9-14)17(21(41)30-24-34-36-26(49-24)51(28,44)45)19(38-39)22(42)31-25-35-37-27(50-25)52(29,46)47/h4-12,32H,3H2,1-2H3,(H2,28,44,45)(H2,29,46,47)(H,30,34,41)(H,31,35,42)/b33-18-
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208n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
CA activity was measured according to the method described by Verpoorte et al. in inhibition studies, spectrophotometrically [Biochem., 242:4221-4229...


Bioorg Chem 68: 64-71 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.006
BindingDB Entry DOI: 10.7270/Q2N29VQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM238301
PNG
(4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoy...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2nn(c(c2C(=O)c2ccccc2)-c2ccccc2)-c2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C29H21N5O6S/c30-41(39,40)24-16-14-21(15-17-24)31-29(36)26-25(28(35)20-10-5-2-6-11-20)27(19-8-3-1-4-9-19)33(32-26)22-12-7-13-23(18-22)34(37)38/h1-18H,(H,31,36)(H2,30,39,40)
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215 -38.1n/an/an/an/an/a7.425



Dumlupinar University



Assay Description
CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...


J Enzyme Inhib Med Chem 28: 328-36 (2013)


Article DOI: 10.3109/14756366.2011.651465
BindingDB Entry DOI: 10.7270/Q2V986ZJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50424251
PNG
(CHEMBL2314152)
Show SMILES [#7]S(=O)(=O)c1ccc(-[#7]-[#6](=O)-c2nn(c(c2-[#6](-[#8])=O)-c2ccccc2)-c2cccc(-[#7]\[#7]=[#6](\[#6](=O)-c3ccccc3)-[#6](=O)-c3ccccc3)c2)cc1
Show InChI InChI=1S/C38H28N6O7S/c39-52(50,51)30-21-19-27(20-22-30)40-37(47)32-31(38(48)49)34(24-11-4-1-5-12-24)44(43-32)29-18-10-17-28(23-29)41-42-33(35(45)25-13-6-2-7-14-25)36(46)26-15-8-3-9-16-26/h1-23,41H,(H,40,47)(H,48,49)(H2,39,50,51)
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219n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50330334
PNG
(CHEMBL1276024 | Ethyl1-(2-methyl-1-(2-oxopropyl)-1...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc2n(CC(C)=O)c(C)cc12)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C27H25N7O6S2/c1-4-40-25(37)21-22(24(36)29-26-30-31-27(41-26)42(28,38)39)32-34(23(21)17-9-6-5-7-10-17)20-12-8-11-19-18(20)13-15(2)33(19)14-16(3)35/h5-13H,4,14H2,1-3H3,(H2,28,38,39)(H,29,30,36)
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230n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM193743
PNG
(Ethyl 3-oxo-2-(2-(3-(5-phenyl-3,4-bis((5-sulfamoyl...)
Show SMILES CCCC(=O)C(=N\Nc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)Nc2nnc(s2)S(N)(=O)=O)c1-c1ccccc1)\C(=O)OCC
Show InChI InChI=1S/C29H28N12O9S4/c1-3-9-18(42)20(25(45)50-4-2)35-34-16-12-8-13-17(14-16)41-22(15-10-6-5-7-11-15)19(23(43)32-26-36-38-28(51-26)53(30,46)47)21(40-41)24(44)33-27-37-39-29(52-27)54(31,48)49/h5-8,10-14,34H,3-4,9H2,1-2H3,(H2,30,46,47)(H2,31,48,49)(H,32,36,43)(H,33,37,44)/b35-20-
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246n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
CA activity was measured according to the method described by Verpoorte et al. in inhibition studies, spectrophotometrically [Biochem., 242:4221-4229...


Bioorg Chem 68: 64-71 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.006
BindingDB Entry DOI: 10.7270/Q2N29VQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50330338
PNG
(CHEMBL1276017 | Ethyl1-(3-(2-(2,4-dioxopentan-3-yl...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-c1c(nn(c1-c1ccccc1)-c1cccc(-[#7]\[#7]=[#6](/[#6](-[#6])=O)-[#6](-[#6])=O)c1)-[#6](=O)-[#7]-c1nnc(s1)S([#7])(=O)=O
Show InChI InChI=1S/C26H24N8O7S2/c1-4-41-24(38)19-21(23(37)28-25-31-32-26(42-25)43(27,39)40)33-34(22(19)16-9-6-5-7-10-16)18-12-8-11-17(13-18)29-30-20(14(2)35)15(3)36/h5-13,29H,4H2,1-3H3,(H2,27,39,40)(H,28,31,37)
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250n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50424252
PNG
(CHEMBL2314151)
Show SMILES [#6]-[#6](=O)-[#6](=[#7]\[#7]-c1cccc(c1)-n1nc(-[#6](=O)-[#7]-c2ccc(cc2)S([#7])(=O)=O)c(-[#6](-[#8])=O)c1-c1ccccc1)\[#6](-[#6])=O
Show InChI InChI=1S/C28H24N6O7S/c1-16(35)24(17(2)36)32-31-20-9-6-10-21(15-20)34-26(18-7-4-3-5-8-18)23(28(38)39)25(33-34)27(37)30-19-11-13-22(14-12-19)42(29,40)41/h3-15,31H,1-2H3,(H,30,37)(H,38,39)(H2,29,40,41)
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259n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 2 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50330332
PNG
(CHEMBL1276022 | Diethyl 2-(2-(3-(4-(ethoxycarbonyl...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#6](=[#7]\[#7]-c1cccc(c1)-n1nc(-[#6](=O)-[#7]-c2nnc(s2)S([#7])(=O)=O)c(-[#6](=O)-[#8]-[#6]-[#6])c1-c1ccccc1)\[#6](=O)-[#8]-[#6]-[#6]
Show InChI InChI=1S/C28H28N8O9S2/c1-4-43-24(38)19-20(23(37)30-27-33-34-28(46-27)47(29,41)42)35-36(22(19)16-11-8-7-9-12-16)18-14-10-13-17(15-18)31-32-21(25(39)44-5-2)26(40)45-6-3/h7-15,31H,4-6H2,1-3H3,(H2,29,41,42)(H,30,33,37)
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270n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM238306
PNG
([CoL2(H2O)2].2H2O (2))
Show SMILES NS(=O)(=O)c1nnc(s1)N1C(=O)C2=[N](N(C(=C2C(=O)c2ccccc2)c2ccccc2)c2cccc(c2)[N+]([O-])=O)[Co]11N(C(=O)C2=[N]1N(C(=C2C(=O)c1ccccc1)c1ccccc1)c1cccc(c1)[N+]([O-])=O)c1nnc(s1)S(N)(=O)=O |c:16,50,54,t:13|
Show InChI InChI=1S/2C25H17N7O6S2.Co/c2*26-40(37,38)25-29-28-24(39-25)27-23(34)20-19(22(33)16-10-5-2-6-11-16)21(15-8-3-1-4-9-15)31(30-20)17-12-7-13-18(14-17)32(35)36;/h2*1-14H,(H3,26,27,28,34,37,38);/q;;+2/p-2
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280n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
The method for determination of Ki values is described elsewhere [Landolfi et al., J. Pharmacol. Toxicol. Methods, 38:169-172; Bülbül et al., J. Enzy...


J Enzyme Inhib Med Chem 28: 311-5 (2013)


Article DOI: 10.3109/14756366.2012.712516
BindingDB Entry DOI: 10.7270/Q2QN65NJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM193746
PNG
(1-(3-((2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1...)
Show SMILES [#6]C1([#6])[#6]-[#6](=O)\[#6](=[#7]/[#7]-c2cccc(c2)-n2nc(-[#6](=O)-[#7]-c3nnc(s3)S([#7])(=O)=O)c(-[#6](=O)-[#7]-c3nnc(s3)S([#7])(=O)=O)c2-c2ccccc2)-[#6](=O)-[#6]1
Show InChI InChI=1S/C29H26N12O8S4/c1-29(2)12-17(42)20(18(43)13-29)35-34-15-9-6-10-16(11-15)41-22(14-7-4-3-5-8-14)19(23(44)32-25-36-38-27(50-25)52(30,46)47)21(40-41)24(45)33-26-37-39-28(51-26)53(31,48)49/h3-11,34H,12-13H2,1-2H3,(H2,30,46,47)(H2,31,48,49)(H,32,36,44)(H,33,37,45)
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288n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
CA activity was measured according to the method described by Verpoorte et al. in inhibition studies, spectrophotometrically [Biochem., 242:4221-4229...


Bioorg Chem 68: 64-71 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.006
BindingDB Entry DOI: 10.7270/Q2N29VQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM238308
PNG
([CuL2(H2O)2].H2O (4))
Show SMILES NS(=O)(=O)c1nnc(s1)N1C(=O)C2=[N](N(C(=C2C(=O)c2ccccc2)c2ccccc2)c2cccc(c2)[N+]([O-])=O)[Cu]11N(C(=O)C2=[N]1N(C(=C2C(=O)c1ccccc1)c1ccccc1)c1cccc(c1)[N+]([O-])=O)c1nnc(s1)S(N)(=O)=O |c:16,50,54,t:13|
Show InChI InChI=1S/2C25H17N7O6S2.Cu/c2*26-40(37,38)25-29-28-24(39-25)27-23(34)20-19(22(33)16-10-5-2-6-11-16)21(15-8-3-1-4-9-15)31(30-20)17-12-7-13-18(14-17)32(35)36;/h2*1-14H,(H3,26,27,28,34,37,38);/q;;+2/p-2
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316n/an/an/an/an/an/an/an/a



Dumlupinar University



Assay Description
The method for determination of Ki values is described elsewhere [Landolfi et al., J. Pharmacol. Toxicol. Methods, 38:169-172; Bülbül et al., J. Enzy...


J Enzyme Inhib Med Chem 28: 311-5 (2013)


Article DOI: 10.3109/14756366.2012.712516
BindingDB Entry DOI: 10.7270/Q2QN65NJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50424254
PNG
(CHEMBL2314162)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2nn(c(c2C(O)=O)-c2ccccc2)-c2cccc(c2)N=Nc2c(O)ccc3ccccc23)cc1 |w:31.33|
Show InChI InChI=1S/C33H24N6O6S/c34-46(44,45)25-16-14-22(15-17-25)35-32(41)30-28(33(42)43)31(21-8-2-1-3-9-21)39(38-30)24-11-6-10-23(19-24)36-37-29-26-12-5-4-7-20(26)13-18-27(29)40/h1-19,40H,(H,35,41)(H,42,43)(H2,34,44,45)
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318n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocytes carbonic anhydrase 1 esterase activity by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 21-7 (2012)


Article DOI: 10.1016/j.bmc.2012.11.012
BindingDB Entry DOI: 10.7270/Q2NV9KJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM193747
PNG
(Methyl 2-((3-(5-phenyl-3,4-bis((5-sulfamoyl-1,3,4-...)
Show SMILES COC(=O)C(\N=N\c1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)Nc2nnc(s2)S(N)(=O)=O)c1-c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1/C30H24N12O10S5/c1-52-26(45)25(55(46,47)19-13-6-3-7-14-19)36-35-17-11-8-12-18(15-17)42-22(16-9-4-2-5-10-16)20(23(43)33-27-37-39-29(53-27)56(31,48)49)21(41-42)24(44)34-28-38-40-30(54-28)57(32,50)51/h2-15,25H,1H3,(H2,31,48,49)(H2,32,50,51)(H,33,37,43)(H,34,38,44)/b36-35+
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Dumlupinar University



Assay Description
CA activity was measured according to the method described by Verpoorte et al. in inhibition studies, spectrophotometrically [Biochem., 242:4221-4229...


Bioorg Chem 68: 64-71 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.006
BindingDB Entry DOI: 10.7270/Q2N29VQC
More data for this
Ligand-Target Pair
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