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Compile Data Set for Download or QSAR

Found 23 hits of Enz. Inhib. data with enzyme = 'Carbonic anhydrase 1' and Substrate = 'BDBM237235'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239178
PNG
((2S,5R)-5-methyl-3-(6-methylpyridin- 2-yl)-2-(5-me...)
Show SMILES C[C@H]1S[C@H](N(C1=O)c1cccc(C)n1)c1ccc(C)s1
Show InChI InChI=1S/C15H16N2OS2/c1-9-5-4-6-13(16-9)17-14(18)11(3)20-15(17)12-8-7-10(2)19-12/h4-8,11,15H,1-3H3/t11-,15+/m1/s1
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4.43E+3 -7.30n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 370-4 (2013)


Article DOI: 10.3109/14756366.2012.732071
BindingDB Entry DOI: 10.7270/Q2GX49GS
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239173
PNG
(Thiazolidin-based CA inhibitor, 3)
Show SMILES Cc1ccc(s1)C1SCC(=O)N1c1cccc(C)n1
Show InChI InChI=1S/C14H14N2OS2/c1-9-4-3-5-12(15-9)16-13(17)8-18-14(16)11-7-6-10(2)19-11/h3-7,14H,8H2,1-2H3
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5.38E+3 -7.18n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 370-4 (2013)


Article DOI: 10.3109/14756366.2012.732071
BindingDB Entry DOI: 10.7270/Q2GX49GS
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239174
PNG
(Thiazolidin-based CA inhibitor, 4)
Show SMILES CC1SC(N(C1=O)c1cccc(C)n1)c1cccs1
Show InChI InChI=1S/C14H14N2OS2/c1-9-5-3-7-12(15-9)16-13(17)10(2)19-14(16)11-6-4-8-18-11/h3-8,10,14H,1-2H3
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5.51E+3 -7.17n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 370-4 (2013)


Article DOI: 10.3109/14756366.2012.732071
BindingDB Entry DOI: 10.7270/Q2GX49GS
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239177
PNG
((2S,5S)-5-methyl-3-(6-methylpyridin-2-yl)-2-(5-met...)
Show SMILES C[C@@H]1S[C@H](N(C1=O)c1cccc(C)n1)c1ccc(C)s1
Show InChI InChI=1S/C15H16N2OS2/c1-9-5-4-6-13(16-9)17-14(18)11(3)20-15(17)12-8-7-10(2)19-12/h4-8,11,15H,1-3H3/t11-,15-/m0/s1
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5.58E+3 -7.16n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 370-4 (2013)


Article DOI: 10.3109/14756366.2012.732071
BindingDB Entry DOI: 10.7270/Q2GX49GS
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239171
PNG
(Thiazolidin-based CA inhibitor, 1)
Show SMILES Cc1cccc(n1)N1C(SCC1=O)c1cccs1
Show InChI InChI=1S/C13H12N2OS2/c1-9-4-2-6-11(14-9)15-12(16)8-18-13(15)10-5-3-7-17-10/h2-7,13H,8H2,1H3
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6.80E+3 -7.04n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 370-4 (2013)


Article DOI: 10.3109/14756366.2012.732071
BindingDB Entry DOI: 10.7270/Q2GX49GS
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237231
PNG
(hCA inhibitor, 1)
Show SMILES CCOC1Oc2ccccc2C(=O)\C1=C/Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H18N2O5S/c1-2-24-18-15(17(21)14-5-3-4-6-16(14)25-18)11-20-12-7-9-13(10-8-12)26(19,22)23/h3-11,18,20H,2H2,1H3,(H2,19,22,23)/b15-11+
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1.37E+4 -6.63n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 27: 744-7 (2012)


Article DOI: 10.3109/14756366.2011.614607
BindingDB Entry DOI: 10.7270/Q2H70DQ2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237234
PNG
(hCA inhibitor, 5)
Show SMILES CCOC1Oc2c(CC)cccc2C(=O)\C1=C/Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H22N2O5S/c1-3-13-6-5-7-16-18(23)17(20(26-4-2)27-19(13)16)12-22-14-8-10-15(11-9-14)28(21,24)25/h5-12,20,22H,3-4H2,1-2H3,(H2,21,24,25)/b17-12+
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2.43E+4 -6.29n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 27: 744-7 (2012)


Article DOI: 10.3109/14756366.2011.614607
BindingDB Entry DOI: 10.7270/Q2H70DQ2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239175
PNG
(Thiazolidin-based CA inhibitor, 5a)
Show SMILES C[C@@H]1S[C@H](N(C1=O)c1cccc(C)n1)c1sccc1C
Show InChI InChI=1S/C15H16N2OS2/c1-9-7-8-19-13(9)15-17(14(18)11(3)20-15)12-6-4-5-10(2)16-12/h4-8,11,15H,1-3H3/t11-,15-/m0/s1
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2.75E+4 -6.22n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 370-4 (2013)


Article DOI: 10.3109/14756366.2012.732071
BindingDB Entry DOI: 10.7270/Q2GX49GS
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239176
PNG
(Thiazolidin-based CA inhibitor, 5b)
Show SMILES C[C@H]1S[C@H](N(C1=O)c1cccc(C)n1)c1sccc1C
Show InChI InChI=1S/C15H16N2OS2/c1-9-7-8-19-13(9)15-17(14(18)11(3)20-15)12-6-4-5-10(2)16-12/h4-8,11,15H,1-3H3/t11-,15+/m1/s1
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2.94E+4 -6.18n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 370-4 (2013)


Article DOI: 10.3109/14756366.2012.732071
BindingDB Entry DOI: 10.7270/Q2GX49GS
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+4 -6.05n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 370-4 (2013)


Article DOI: 10.3109/14756366.2012.732071
BindingDB Entry DOI: 10.7270/Q2GX49GS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM60962
PNG
(hCA inhibitor, 2)
Show SMILES CCOC1Oc2c(F)cccc2C(=O)\C1=C/Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H17FN2O5S/c1-2-25-18-14(16(22)13-4-3-5-15(19)17(13)26-18)10-21-11-6-8-12(9-7-11)27(20,23)24/h3-10,18,21H,2H2,1H3,(H2,20,23,24)/b14-10+
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3.72E+4 -6.04n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 27: 744-7 (2012)


Article DOI: 10.3109/14756366.2011.614607
BindingDB Entry DOI: 10.7270/Q2H70DQ2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM12414
PNG
(CHEMBL27601 | benzenesulfonamide | hCA inhibitor, ...)
Show SMILES NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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4.00E+4 -6.00n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 27: 744-7 (2012)


Article DOI: 10.3109/14756366.2011.614607
BindingDB Entry DOI: 10.7270/Q2H70DQ2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM10860
PNG
(4-(aminomethyl)benzene-1-sulfonamide | CHEMBL419 |...)
Show SMILES NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
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4.19E+4 -5.97n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 27: 744-7 (2012)


Article DOI: 10.3109/14756366.2011.614607
BindingDB Entry DOI: 10.7270/Q2H70DQ2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM10857
PNG
(4-aminobenzene-1-sulfonamide | CHEMBL21 | Sulfanil...)
Show SMILES Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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4.29E+4 -5.95n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 27: 744-7 (2012)


Article DOI: 10.3109/14756366.2011.614607
BindingDB Entry DOI: 10.7270/Q2H70DQ2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239172
PNG
(Thiazolidin-based CA inhibitor, 2)
Show SMILES Cc1ccsc1C1SCC(=O)N1c1cccc(C)n1
Show InChI InChI=1S/C14H14N2OS2/c1-9-6-7-18-13(9)14-16(12(17)8-19-14)11-5-3-4-10(2)15-11/h3-7,14H,8H2,1-2H3
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4.75E+4 -5.89n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 28: 370-4 (2013)


Article DOI: 10.3109/14756366.2012.732071
BindingDB Entry DOI: 10.7270/Q2GX49GS
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237232
PNG
(hCA inhibitor, 3)
Show SMILES CCOC1Oc2c(Br)cccc2C(=O)\C1=C/Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H17BrN2O5S/c1-2-25-18-14(16(22)13-4-3-5-15(19)17(13)26-18)10-21-11-6-8-12(9-7-11)27(20,23)24/h3-10,18,21H,2H2,1H3,(H2,20,23,24)/b14-10+
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4.81E+4 -5.89n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 27: 744-7 (2012)


Article DOI: 10.3109/14756366.2011.614607
BindingDB Entry DOI: 10.7270/Q2H70DQ2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237233
PNG
(hCA inhibitor, 4)
Show SMILES CCOC1Oc2c(Br)cc(Br)cc2C(=O)\C1=C/Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H16Br2N2O5S/c1-2-26-18-14(9-22-11-3-5-12(6-4-11)28(21,24)25)16(23)13-7-10(19)8-15(20)17(13)27-18/h3-9,18,22H,2H2,1H3,(H2,21,24,25)/b14-9+
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7.12E+4 -5.65n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 27: 744-7 (2012)


Article DOI: 10.3109/14756366.2011.614607
BindingDB Entry DOI: 10.7270/Q2H70DQ2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM10859
PNG
(4-methylbenzene-1-sulfonamide | CHEMBL574 | aromat...)
Show SMILES Cc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
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1.18E+5 -5.35n/an/an/an/an/a7.425



Ondokuz Mayis University



Assay Description
Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...


J Enzyme Inhib Med Chem 27: 744-7 (2012)


Article DOI: 10.3109/14756366.2011.614607
BindingDB Entry DOI: 10.7270/Q2H70DQ2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239168
PNG
(Carbonic anhydrase isoenzymes inhibitor, 14)
Show SMILES Oc1cc(Br)c(cc1O)C(=O)c1cc(Br)c(O)c(O)c1O
Show InChI InChI=1S/C13H8Br2O6/c14-6-3-9(17)8(16)2-4(6)10(18)5-1-7(15)12(20)13(21)11(5)19/h1-3,16-17,19-21H
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1.19E+6n/a 3.22E+3n/an/an/an/a7.4n/a



Atatürk University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a period of 3 min ...


J Enzyme Inhib Med Chem 28: 402-6 (2013)


Article DOI: 10.3109/14756366.2012.670807
BindingDB Entry DOI: 10.7270/Q2MP526H
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239170
PNG
(Carbonic anhydrase isoenzymes inhibitor, 16)
Show SMILES Oc1cc(Br)c(Cc2cc(Br)c(O)c(O)c2O)cc1O
Show InChI InChI=1S/C13H10Br2O5/c14-7-4-10(17)9(16)3-5(7)1-6-2-8(15)12(19)13(20)11(6)18/h2-4,16-20H,1H2
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2.59E+6n/a 4.28E+3n/an/an/an/a7.4n/a



Atatürk University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a period of 3 min ...


J Enzyme Inhib Med Chem 28: 402-6 (2013)


Article DOI: 10.3109/14756366.2012.670807
BindingDB Entry DOI: 10.7270/Q2MP526H
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239167
PNG
(Carbonic anhydrase isoenzymes inhibitor, 13)
Show SMILES Oc1ccc(cc1O)C(=O)c1cc(Br)c(O)c(O)c1O
Show InChI InChI=1S/C13H9BrO6/c14-7-4-6(11(18)13(20)12(7)19)10(17)5-1-2-8(15)9(16)3-5/h1-4,15-16,18-20H
PDB
MMDB

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UniChem
Article
PubMed
6.77E+6n/a 6.92E+3n/an/an/an/a7.4n/a



Atatürk University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a period of 3 min ...


J Enzyme Inhib Med Chem 28: 402-6 (2013)


Article DOI: 10.3109/14756366.2012.670807
BindingDB Entry DOI: 10.7270/Q2MP526H
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239169
PNG
(Carbonic anhydrase isoenzymes inhibitor, 15)
Show SMILES Oc1ccc(Cc2ccc(O)c(O)c2O)cc1O
Show InChI InChI=1S/C13H12O5/c14-9-3-1-7(6-11(9)16)5-8-2-4-10(15)13(18)12(8)17/h1-4,6,14-18H,5H2
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8.36E+6n/a 5.43E+4n/an/an/an/a7.4n/a



Atatürk University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a period of 3 min ...


J Enzyme Inhib Med Chem 28: 402-6 (2013)


Article DOI: 10.3109/14756366.2012.670807
BindingDB Entry DOI: 10.7270/Q2MP526H
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM239166
PNG
(Carbonic anhydrase isoenzymes inhibitor, 5)
Show SMILES Oc1ccc(cc1O)C(=O)c1ccc(O)c(O)c1O
Show InChI InChI=1S/C13H10O6/c14-8-3-1-6(5-10(8)16)11(17)7-2-4-9(15)13(19)12(7)18/h1-5,14-16,18-19H
PDB
MMDB

NCI pathway
Reactome pathway
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UniChem
Article
PubMed
3.25E+7n/a 2.78E+4n/an/an/an/a7.4n/a



Atatürk University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a period of 3 min ...


J Enzyme Inhib Med Chem 28: 402-6 (2013)


Article DOI: 10.3109/14756366.2012.670807
BindingDB Entry DOI: 10.7270/Q2MP526H
More data for this
Ligand-Target Pair