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PubMed code 19231207

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50266966
PNG
(CHEMBL1662 | di(2,6-di-t-butylphenol))
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C28H42O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3
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Article
PubMed
290n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
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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Article
PubMed
370n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50240689
PNG
(2,6-Di-tert-butyl-4-methoxy-phenol | 2,6-di-tert-b...)
Show SMILES COc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3
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PubMed
420n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50240431
PNG
(2,6-Di-tert-butyl-phenol | 2,6-di-t-butylphenol | ...)
Show SMILES CC(C)(C)c1cccc(c1O)C(C)(C)C
Show InChI InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
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PubMed
510n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50079507
PNG
(2,6-Bis(1,1-dimethylethyl)-4-methylphenol | 2,6-Di...)
Show SMILES Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
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PubMed
630n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50266963
PNG
(3-hydroxy-2-methoxybenzaldehyde | CHEMBL507918)
Show SMILES COc1c(O)cccc1C=O
Show InChI InChI=1S/C8H8O3/c1-11-8-6(5-9)3-2-4-7(8)10/h2-5,10H,1H3
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PubMed
1.25E+3n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50266965
PNG
(CHEMBL478518 | di(2,6-diisopropylphenol))
Show SMILES CC(C)c1cc(cc(C(C)C)c1O)-c1cc(C(C)C)c(O)c(c1)C(C)C
Show InChI InChI=1S/C24H34O2/c1-13(2)19-9-17(10-20(14(3)4)23(19)25)18-11-21(15(5)6)24(26)22(12-18)16(7)8/h9-16,25-26H,1-8H3
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PubMed
1.87E+3n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50240369
PNG
(1-Hydroxy-2-methoxybenzene | 2-Hydroxyanisole | 2-...)
Show SMILES COc1ccccc1O
Show InChI InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
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PubMed
2.94E+3n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50266964
PNG
(CHEMBL449983 | di(2,6-dimethylphenol))
Show SMILES Cc1cc(cc(C)c1O)-c1cc(C)c(O)c(C)c1
Show InChI InChI=1S/C16H18O2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3
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PubMed
4.05E+3n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50058046
PNG
(CHEMBL526 | propofol)
Show SMILES CC(C)c1cccc(C(C)C)c1O
Show InChI InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
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PubMed
1.95E+4n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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3.62E+4n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50266966
PNG
(CHEMBL1662 | di(2,6-di-t-butylphenol))
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C28H42O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3
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PubMed
3.75E+4n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50266965
PNG
(CHEMBL478518 | di(2,6-diisopropylphenol))
Show SMILES CC(C)c1cc(cc(C(C)C)c1O)-c1cc(C(C)C)c(O)c(c1)C(C)C
Show InChI InChI=1S/C24H34O2/c1-13(2)19-9-17(10-20(14(3)4)23(19)25)18-11-21(15(5)6)24(26)22(12-18)16(7)8/h9-16,25-26H,1-8H3
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PubMed
3.79E+4n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50266963
PNG
(3-hydroxy-2-methoxybenzaldehyde | CHEMBL507918)
Show SMILES COc1c(O)cccc1C=O
Show InChI InChI=1S/C8H8O3/c1-11-8-6(5-9)3-2-4-7(8)10/h2-5,10H,1H3
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PubMed
5.56E+4n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50240369
PNG
(1-Hydroxy-2-methoxybenzene | 2-Hydroxyanisole | 2-...)
Show SMILES COc1ccccc1O
Show InChI InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
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PubMed
6.02E+4n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50240689
PNG
(2,6-Di-tert-butyl-4-methoxy-phenol | 2,6-di-tert-b...)
Show SMILES COc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3
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PubMed
6.37E+4n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50266964
PNG
(CHEMBL449983 | di(2,6-dimethylphenol))
Show SMILES Cc1cc(cc(C)c1O)-c1cc(C)c(O)c(C)c1
Show InChI InChI=1S/C16H18O2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3
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PubMed
9.28E+4n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50058046
PNG
(CHEMBL526 | propofol)
Show SMILES CC(C)c1cccc(C(C)C)c1O
Show InChI InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
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PubMed
9.89E+4n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50240430
PNG
(2,6-Dimethyl phenol | 2,6-Dimethyl-phenol | 2,6-Di...)
Show SMILES Cc1cccc(C)c1O
Show InChI InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
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PubMed
1.14E+5n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA2 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50240430
PNG
(2,6-Dimethyl phenol | 2,6-Dimethyl-phenol | 2,6-Di...)
Show SMILES Cc1cccc(C)c1O
Show InChI InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
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PubMed
1.98E+5n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50079507
PNG
(2,6-Bis(1,1-dimethylethyl)-4-methylphenol | 2,6-Di...)
Show SMILES Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
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Article
PubMed
2.45E+5n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50240431
PNG
(2,6-Di-tert-butyl-phenol | 2,6-di-t-butylphenol | ...)
Show SMILES CC(C)(C)c1cccc(c1O)C(C)(C)C
Show InChI InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
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Article
PubMed
2.75E+5n/an/an/an/an/an/an/an/a



Ataturk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate


Bioorg Med Chem 17: 3207-11 (2009)


Article DOI: 10.1016/j.bmc.2009.01.067
BindingDB Entry DOI: 10.7270/Q2N58M7V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%