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PubMed code 14592481

Compile data set for download or QSAR
Found 18 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
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13988
PNG
(1:1 racemic mixture | 2-(carboxymethoxy)-5-[2-acet...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(C)=O
Show InChI InChI=1S/C26H30N2O11/c1-15(29)28-18(13-16-8-9-20(39-14-22(31)32)17(12-16)25(34)35)24(33)27-10-3-4-11-38-21-7-5-6-19(30)23(21)26(36)37-2/h5-9,12,18,30H,3-4,10-11,13-14H2,1-2H3,(H,27,33)(H,28,29)(H,31,32)(H,34,35)
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2.20E+3 -32.0n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13978
PNG
(({4-[2-acetamido-2-({4-[3-hydroxy-2-(methoxycarbon...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)NC(C)=O
Show InChI InChI=1S/C25H29N3O9/c1-15(29)27-18(14-16-8-10-17(11-9-16)28-23(32)24(33)34)22(31)26-12-3-4-13-37-20-7-5-6-19(30)21(20)25(35)36-2/h5-11,18,30H,3-4,12-14H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)(H,33,34)
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6.10E+3 -29.5n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13977
PNG
(({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-[...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(NC(=O)C(O)=O)cc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H35N3O10/c1-28(2,3)41-27(38)31-19(16-17-10-12-18(13-11-17)30-24(34)25(35)36)23(33)29-14-5-6-15-40-21-9-7-8-20(32)22(21)26(37)39-4/h7-13,19,32H,5-6,14-16H2,1-4H3,(H,29,33)(H,30,34)(H,31,38)(H,35,36)/t19-/m0/s1
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8.80E+3 -28.6n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13987
PNG
(1:1 racemic mixture | 2-{4-[2-acetamido-2-({4-[3-h...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(O)=O)c(O)c1)NC(C)=O
Show InChI InChI=1S/C25H30N2O10/c1-15(28)27-17(12-16-8-9-20(19(30)13-16)37-14-22(31)32)24(33)26-10-3-4-11-36-21-7-5-6-18(29)23(21)25(34)35-2/h5-9,13,17,29-30H,3-4,10-12,14H2,1-2H3,(H,26,33)(H,27,28)(H,31,32)
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9.00E+3 -28.5n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13976
PNG
(Aminobenzoic acid analog 5 | CHEMBL116605)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)
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1.80E+4 -26.8n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13976
PNG
(Aminobenzoic acid analog 5 | CHEMBL116605)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)
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6.50E+4 -23.7n/an/an/an/an/a7.522



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Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13977
PNG
(({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-[...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(NC(=O)C(O)=O)cc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H35N3O10/c1-28(2,3)41-27(38)31-19(16-17-10-12-18(13-11-17)30-24(34)25(35)36)23(33)29-14-5-6-15-40-21-9-7-8-20(32)22(21)26(37)39-4/h7-13,19,32H,5-6,14-16H2,1-4H3,(H,29,33)(H,30,34)(H,31,38)(H,35,36)/t19-/m0/s1
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1.41E+5 -21.8n/an/an/an/an/a7.522



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Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13987
PNG
(1:1 racemic mixture | 2-{4-[2-acetamido-2-({4-[3-h...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(O)=O)c(O)c1)NC(C)=O
Show InChI InChI=1S/C25H30N2O10/c1-15(28)27-17(12-16-8-9-20(19(30)13-16)37-14-22(31)32)24(33)26-10-3-4-11-36-21-7-5-6-18(29)23(21)25(34)35-2/h5-9,13,17,29-30H,3-4,10-12,14H2,1-2H3,(H,26,33)(H,27,28)(H,31,32)
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1.82E+5 -21.1n/an/an/an/an/a7.522



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Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13986
PNG
(2-{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H36N2O10/c1-28(2,3)40-27(36)30-20(16-18-10-12-19(13-11-18)39-17-23(32)33)25(34)29-14-5-6-15-38-22-9-7-8-21(31)24(22)26(35)37-4/h7-13,20,31H,5-6,14-17H2,1-4H3,(H,29,34)(H,30,36)(H,32,33)/t20-/m0/s1
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>2.00E+5>-20.9n/an/an/an/an/a7.522



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Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13982
PNG
(1:1 racemic mixture | methyl 2-[4-(2-acetamido-3-{...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)c2ncccc2O)cc1)NC(C)=O
Show InChI InChI=1S/C29H32N4O8/c1-18(34)32-21(17-19-10-12-20(13-11-19)33-28(38)26-23(36)8-6-15-30-26)27(37)31-14-3-4-16-41-24-9-5-7-22(35)25(24)29(39)40-2/h5-13,15,21,35-36H,3-4,14,16-17H2,1-2H3,(H,31,37)(H,32,34)(H,33,38)
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Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13979
PNG
(1:1 racemic mixture | methyl 2-(4-{2-acetamido-3-[...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)C(F)(F)F)cc1)NC(C)=O
Show InChI InChI=1S/C25H28F3N3O7/c1-15(32)30-18(14-16-8-10-17(11-9-16)31-24(36)25(26,27)28)22(34)29-12-3-4-13-38-20-7-5-6-19(33)21(20)23(35)37-2/h5-11,18,33H,3-4,12-14H2,1-2H3,(H,29,34)(H,30,32)(H,31,36)
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>2.00E+5>-20.9n/an/an/an/an/a7.522



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Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13989
PNG
(1:1 racemic mixture | 2-{2-amino-4-[2-acetamido-2-...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(O)=O)c(N)c1)NC(C)=O
Show InChI InChI=1S/C25H31N3O9/c1-15(29)28-18(13-16-8-9-20(17(26)12-16)37-14-22(31)32)24(33)27-10-3-4-11-36-21-7-5-6-19(30)23(21)25(34)35-2/h5-9,12,18,30H,3-4,10-11,13-14,26H2,1-2H3,(H,27,33)(H,28,29)(H,31,32)
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>2.00E+5>-20.9n/an/an/an/an/a7.522



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Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13983
PNG
(2-({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(NCC(O)=O)cc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H37N3O9/c1-28(2,3)40-27(37)31-20(16-18-10-12-19(13-11-18)30-17-23(33)34)25(35)29-14-5-6-15-39-22-9-7-8-21(32)24(22)26(36)38-4/h7-13,20,30,32H,5-6,14-17H2,1-4H3,(H,29,35)(H,31,37)(H,33,34)/t20-/m0/s1
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Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13981
PNG
(1:1 racemic mixture | methyl 2-(4-{2-acetamido-3-[...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)CO)cc1)NC(C)=O
Show InChI InChI=1S/C25H31N3O8/c1-16(30)27-19(14-17-8-10-18(11-9-17)28-22(32)15-29)24(33)26-12-3-4-13-36-21-7-5-6-20(31)23(21)25(34)35-2/h5-11,19,29,31H,3-4,12-15H2,1-2H3,(H,26,33)(H,27,30)(H,28,32)
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Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13980
PNG
(1:1 racemic mixture | methyl 2-(4-{2-acetamido-3-[...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1)NC(C)=O
Show InChI InChI=1S/C24H28F3N3O8S/c1-15(31)29-18(14-16-8-10-17(11-9-16)30-39(35,36)24(25,26)27)22(33)28-12-3-4-13-38-20-7-5-6-19(32)21(20)23(34)37-2/h5-11,18,30,32H,3-4,12-14H2,1-2H3,(H,28,33)(H,29,31)
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Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13985
PNG
(2-{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(CO)C(O)=O)cc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C29H38N2O11/c1-29(2,3)42-28(38)31-20(16-18-10-12-19(13-11-18)41-23(17-32)26(35)36)25(34)30-14-5-6-15-40-22-9-7-8-21(33)24(22)27(37)39-4/h7-13,20,23,32-33H,5-6,14-17H2,1-4H3,(H,30,34)(H,31,38)(H,35,36)/t20-,23?/m0/s1
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>2.00E+5>-20.9n/an/an/an/an/a7.522



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Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13984
PNG
((2Z)-3-{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(C=CC(O)=O)cc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C29H36N2O9/c1-29(2,3)40-28(37)31-21(18-20-12-10-19(11-13-20)14-15-24(33)34)26(35)30-16-5-6-17-39-23-9-7-8-22(32)25(23)27(36)38-4/h7-15,21,32H,5-6,16-18H2,1-4H3,(H,30,35)(H,31,37)(H,33,34)/t21-/m0/s1
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Similars

Article
PubMed
>2.00E+5>-20.9n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13986
PNG
(2-{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)cc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H36N2O10/c1-28(2,3)40-27(36)30-20(16-18-10-12-19(13-11-18)39-17-23(32)33)25(34)29-14-5-6-15-38-22-9-7-8-21(31)24(22)26(35)37-4/h7-13,20,31H,5-6,14-17H2,1-4H3,(H,29,34)(H,30,36)(H,32,33)/t20-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.20E+5 -20.7n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


Bioorg Med Chem Lett 13: 3947-50 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.064
BindingDB Entry DOI: 10.7270/Q22R3PXB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%