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PubMed code 15482920

Compile data set for download or QSAR
Found 11 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))
BDBM13997
PNG
(5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1onc(C(O)=O)c1CO
Show InChI InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+
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PubMed
920 -34.1n/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 14: 5543-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.063
BindingDB Entry DOI: 10.7270/Q2Z036D9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13996
PNG
(4-amino-5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1onc(C(O)=O)c1N
Show InChI InChI=1S/C21H18N2O7/c1-28-21(27)16-14(24)8-3-9-15(16)29-10-4-6-12-5-2-7-13(11-12)19-17(22)18(20(25)26)23-30-19/h2-9,11,24H,10,22H2,1H3,(H,25,26)/b6-4+
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2.10E+3 -32.1n/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 14: 5543-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.063
BindingDB Entry DOI: 10.7270/Q2Z036D9
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13990
PNG
(5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbony...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1ccc(F)c(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
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6.90E+3 -29.2n/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 14: 5543-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.063
BindingDB Entry DOI: 10.7270/Q2Z036D9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13995
PNG
(12-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]p...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1ccc2CCc3c(noc3-c2c1)C(O)=O
Show InChI InChI=1S/C23H19NO7/c1-29-23(28)19-17(25)5-2-6-18(19)30-11-3-4-13-7-8-14-9-10-15-20(22(26)27)24-31-21(15)16(14)12-13/h2-8,12,25H,9-11H2,1H3,(H,26,27)/b4-3+
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1.15E+4 -27.9n/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 14: 5543-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.063
BindingDB Entry DOI: 10.7270/Q2Z036D9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13997
PNG
(5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1onc(C(O)=O)c1CO
Show InChI InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+
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PubMed
1.92E+4 -26.7n/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 14: 5543-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.063
BindingDB Entry DOI: 10.7270/Q2Z036D9
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13994
PNG
(5-(3-{2-[3-hydroxy-2-(methoxycarbonyl)phenoxymethy...)
Show SMILES COC(=O)c1c(O)cccc1OCC1CC1c1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C22H19NO7/c1-28-22(27)20-17(24)6-3-7-18(20)29-11-14-9-15(14)12-4-2-5-13(8-12)19-10-16(21(25)26)23-30-19/h2-8,10,14-15,24H,9,11H2,1H3,(H,25,26)
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2.30E+4 -26.2n/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 14: 5543-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.063
BindingDB Entry DOI: 10.7270/Q2Z036D9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13996
PNG
(4-amino-5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1onc(C(O)=O)c1N
Show InChI InChI=1S/C21H18N2O7/c1-28-21(27)16-14(24)8-3-9-15(16)29-10-4-6-12-5-2-7-13(11-12)19-17(22)18(20(25)26)23-30-19/h2-9,11,24H,10,22H2,1H3,(H,25,26)/b6-4+
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>3.00E+4>-25.6n/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 14: 5543-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.063
BindingDB Entry DOI: 10.7270/Q2Z036D9
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13993
PNG
(5-[3-({2-[3-hydroxy-2-(methoxycarbonyl)phenoxy]eth...)
Show SMILES COC(=O)c1c(O)cccc1OCCNc1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C20H18N2O7/c1-27-20(26)18-15(23)6-3-7-16(18)28-9-8-21-13-5-2-4-12(10-13)17-11-14(19(24)25)22-29-17/h2-7,10-11,21,23H,8-9H2,1H3,(H,24,25)
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6.03E+4 -23.8n/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 14: 5543-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.063
BindingDB Entry DOI: 10.7270/Q2Z036D9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13992
PNG
(5-(3-{2-hydroxy-3-[3-hydroxy-2-(methoxycarbonyl)ph...)
Show SMILES COC(=O)c1c(O)cccc1OCC(O)Cc1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H19NO8/c1-28-21(27)19-16(24)6-3-7-17(19)29-11-14(23)9-12-4-2-5-13(8-12)18-10-15(20(25)26)22-30-18/h2-8,10,14,23-24H,9,11H2,1H3,(H,25,26)
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1.22E+5 -22.1n/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 14: 5543-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.063
BindingDB Entry DOI: 10.7270/Q2Z036D9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13990
PNG
(5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbony...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1ccc(F)c(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
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PubMed
1.64E+5 -21.4n/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 14: 5543-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.063
BindingDB Entry DOI: 10.7270/Q2Z036D9
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13991
PNG
(5-(3-{2-[3-hydroxy-2-(methoxycarbonyl)phenoxy]acet...)
Show SMILES COC(=O)c1c(O)cccc1OCC(=O)Nc1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C20H16N2O8/c1-28-20(27)18-14(23)6-3-7-15(18)29-10-17(24)21-12-5-2-4-11(8-12)16-9-13(19(25)26)22-30-16/h2-9,23H,10H2,1H3,(H,21,24)(H,25,26)
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2.16E+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 14: 5543-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.063
BindingDB Entry DOI: 10.7270/Q2Z036D9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
* indicates data uncertainty>20%