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PubMed code 27474804

Compile data set for download or QSAR
Found 19 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


(Bos taurus)
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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PubMed
n/an/a 180n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193814
PNG
(N-(4-(bis(5-chloro-1H-indol-3-yl)methyl)phenyl)-2-...)
Show SMILES Cc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Cl)cc12)c1c[nH]c2ccc(Cl)cc12)[N+]([O-])=O
Show InChI InChI=1S/C30H22Cl2N4O4S/c1-17-2-9-22(36(37)38)14-29(17)41(39,40)35-21-7-3-18(4-8-21)30(25-15-33-27-10-5-19(31)12-23(25)27)26-16-34-28-11-6-20(32)13-24(26)28/h2-16,30,33-35H,1H3
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n/an/a 1.43E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193812
PNG
(N-(4-(bis(5-chloro-1H-indol-3-yl)methyl)phenyl)-2,...)
Show SMILES [O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Cl)cc12)c1c[nH]c2ccc(Cl)cc12
Show InChI InChI=1S/C29H19Cl2N5O6S/c30-17-3-8-25-21(11-17)23(14-32-25)29(24-15-33-26-9-4-18(31)12-22(24)26)16-1-5-19(6-2-16)34-43(41,42)28-10-7-20(35(37)38)13-27(28)36(39)40/h1-15,29,32-34H
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n/an/a 1.56E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193811
PNG
(N-(4-(bis(5-chloro-1H-indol-3-yl)methyl)phenyl)-2,...)
Show SMILES Clc1ccc2[nH]cc(C(c3c[nH]c4ccc(Cl)cc34)c3ccc(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)cc3)c2c1
Show InChI InChI=1S/C29H18Cl5N3O2S/c30-16-3-7-26-19(9-16)21(13-35-26)29(22-14-36-27-8-4-17(31)10-20(22)27)15-1-5-18(6-2-15)37-40(38,39)28-12-24(33)23(32)11-25(28)34/h1-14,29,35-37H
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n/an/a 1.63E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193801
PNG
(N-(4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)-3,5...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
Show InChI InChI=1S/C29H19Br2Cl2N3O3S/c30-16-3-7-25-20(9-16)22(13-34-25)28(23-14-35-26-8-4-17(31)10-21(23)26)15-1-5-19(6-2-15)36-40(38,39)27-12-18(32)11-24(33)29(27)37/h1-14,28,34-37H
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n/an/a 1.88E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193816
PNG
(N-(4-(bis(5-chloro-1H-indol-3-yl)methyl)phenyl)-3,...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Cl)cc12)c1c[nH]c2ccc(Cl)cc12
Show InChI InChI=1S/C29H19Cl4N3O3S/c30-16-3-7-25-20(9-16)22(13-34-25)28(23-14-35-26-8-4-17(31)10-21(23)26)15-1-5-19(6-2-15)36-40(38,39)27-12-18(32)11-24(33)29(27)37/h1-14,28,34-37H
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n/an/a 2.02E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193797
PNG
(N-(4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)-2,4...)
Show SMILES [O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
Show InChI InChI=1S/C29H19Br2N5O6S/c30-17-3-8-25-21(11-17)23(14-32-25)29(24-15-33-26-9-4-18(31)12-22(24)26)16-1-5-19(6-2-16)34-43(41,42)28-10-7-20(35(37)38)13-27(28)36(39)40/h1-15,29,32-34H
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n/an/a 2.89E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193779
PNG
(N-(4-(di(1H-indol-3-yl)methyl)phenyl)-2-nitrobenze...)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
Show InChI InChI=1S/C29H22N4O4S/c34-33(35)27-11-5-6-12-28(27)38(36,37)32-20-15-13-19(14-16-20)29(23-17-30-25-9-3-1-7-21(23)25)24-18-31-26-10-4-2-8-22(24)26/h1-18,29-32H
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n/an/a 3.59E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193796
PNG
(N-(4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)-2,4...)
Show SMILES Clc1cc(Cl)c(cc1Cl)S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
Show InChI InChI=1S/C29H18Br2Cl3N3O2S/c30-16-3-7-26-19(9-16)21(13-35-26)29(22-14-36-27-8-4-17(31)10-20(22)27)15-1-5-18(6-2-15)37-40(38,39)28-12-24(33)23(32)11-25(28)34/h1-14,29,35-37H
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n/an/a 4.03E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193799
PNG
(N-(4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)-2-m...)
Show SMILES Cc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12)[N+]([O-])=O
Show InChI InChI=1S/C30H22Br2N4O4S/c1-17-2-9-22(36(37)38)14-29(17)41(39,40)35-21-7-3-18(4-8-21)30(25-15-33-27-10-5-19(31)12-23(25)27)26-16-34-28-11-6-20(32)13-24(26)28/h2-16,30,33-35H,1H3
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n/an/a 4.43E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193809
PNG
(N-(4-(bis(5-chloro-1H-indol-3-yl)methyl)phenyl)-2-...)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Cl)cc12)c1c[nH]c2ccc(Cl)cc12
Show InChI InChI=1S/C29H20Cl2N4O4S/c30-18-7-11-25-21(13-18)23(15-32-25)29(24-16-33-26-12-8-19(31)14-22(24)26)17-5-9-20(10-6-17)34-40(38,39)28-4-2-1-3-27(28)35(36)37/h1-16,29,32-34H
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n/an/a 4.45E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193817
PNG
(N-(4-(bis(5-chloro-1H-indol-3-yl)methyl)phenyl)-4-...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Cl)cc12)c1c[nH]c2ccc(Cl)cc12
Show InChI InChI=1S/C29H20Cl3N3O2S/c30-18-3-9-22(10-4-18)38(36,37)35-21-7-1-17(2-8-21)29(25-15-33-27-11-5-19(31)13-23(25)27)26-16-34-28-12-6-20(32)14-24(26)28/h1-16,29,33-35H
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n/an/a 4.55E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193786
PNG
(3,5-Dichloro-N-(4-(di(1H-indol-3-yl)methyl)phenyl)...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
Show InChI InChI=1S/C29H21Cl2N3O3S/c30-18-13-24(31)29(35)27(14-18)38(36,37)34-19-11-9-17(10-12-19)28(22-15-32-25-7-3-1-5-20(22)25)23-16-33-26-8-4-2-6-21(23)26/h1-16,28,32-35H
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n/an/a 5.81E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193792
PNG
(N-(4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)-4-n...)
Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
Show InChI InChI=1S/C29H20Br2N4O4S/c30-18-3-11-27-23(13-18)25(15-32-27)29(26-16-33-28-12-4-19(31)14-24(26)28)17-1-5-20(6-2-17)34-40(38,39)22-9-7-21(8-10-22)35(36)37/h1-16,29,32-34H
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n/an/a 6.39E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193794
PNG
(N-(4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)-2-n...)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
Show InChI InChI=1S/C29H20Br2N4O4S/c30-18-7-11-25-21(13-18)23(15-32-25)29(24-16-33-26-12-8-19(31)14-22(24)26)17-5-9-20(10-6-17)34-40(38,39)28-4-2-1-3-27(28)35(36)37/h1-16,29,32-34H
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n/an/a 6.52E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193813
PNG
(N-(4-(bis(5-chloro-1H-indol-3-yl)methyl)phenyl)-4-...)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Cl)cc12)c1c[nH]c2ccc(Cl)cc12
Show InChI InChI=1S/C29H19Cl3N4O4S/c30-17-3-9-26-21(11-17)23(14-33-26)29(24-15-34-27-10-4-18(31)12-22(24)27)16-1-5-19(6-2-16)35-41(39,40)20-7-8-25(32)28(13-20)36(37)38/h1-15,29,33-35H
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n/an/a 6.89E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193798
PNG
(N-(4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)-4-c...)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
Show InChI InChI=1S/C29H19Br2ClN4O4S/c30-17-3-9-26-21(11-17)23(14-33-26)29(24-15-34-27-10-4-18(31)12-22(24)27)16-1-5-19(6-2-16)35-41(39,40)20-7-8-25(32)28(13-20)36(37)38/h1-15,29,33-35H
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n/an/a 8.31E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193793
PNG
(N-(4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)naph...)
Show SMILES Brc1ccc2[nH]cc(C(c3c[nH]c4ccc(Br)cc34)c3ccc(NS(=O)(=O)c4ccc5ccccc5c4)cc3)c2c1
Show InChI InChI=1S/C33H23Br2N3O2S/c34-23-8-13-31-27(16-23)29(18-36-31)33(30-19-37-32-14-9-24(35)17-28(30)32)21-5-10-25(11-6-21)38-41(39,40)26-12-7-20-3-1-2-4-22(20)15-26/h1-19,33,36-38H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.04E+4n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)
BDBM193810
PNG
(N-(4-(bis(5-chloro-1H-indol-3-yl)methyl)phenyl)-5-...)
Show SMILES COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(c1c[nH]c2ccc(Cl)cc12)c1c[nH]c2ccc(Cl)cc12
Show InChI InChI=1S/C30H22Cl3N3O3S/c1-39-28-11-6-20(33)14-29(28)40(37,38)36-21-7-2-17(3-8-21)30(24-15-34-26-9-4-18(31)12-22(24)26)25-16-35-27-10-5-19(32)13-23(25)27/h2-16,30,34-36H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.76E+5n/an/an/an/a7.2n/a



Universiti Teknologi MARA (UiTM)



Assay Description
This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...


Bioorg Chem 68: 90-104 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.011
BindingDB Entry DOI: 10.7270/Q2CJ8C95
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%