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14 molecules are shown

Wt: 385.4
BDBM13433
Wt: 388.4
BDBM13435
Wt: 430.4
BDBM13436
Wt: 384.3
BDBM13438
Wt: 444.5
BDBM13439
Wt: 416.4
BDBM13443
Wt: 418.4
BDBM13444
Wt: 358.4
BDBM13447
Wt: 461.5
BDBM13448
Wt: 475.5
BDBM13449
Wt: 386.4
BDBM13450
Wt: 428.5
BDBM13451
Wt: 431.5
BDBM13455
Wt: 512.5
BDBM13461

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 13433,13435,13436,13438,13439,13443,13444,13447,13448,13449,13450,13451,13455,13461   
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
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13433
PNG
(N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamo...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)OC(C)(C)C
Show InChI InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
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2.40E+4 -6.23n/an/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13461
PNG
(N-[(3S)-3-(methylcarbamoyl)-2-{3-[3-(sulfoamino)ph...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(NS(O)(=O)=O)c1
Show InChI InChI=1S/C20H24N4O8S2/c1-21-20(26)18-11-14-6-7-17(23-34(30,31)32)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(9-13)22-33(27,28)29/h2-4,6-7,9-10,18,22-23H,5,8,11-12H2,1H3,(H,21,26)(H,27,28,29)(H,30,31,32)/t18-/m0/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry


Eur J Med Chem 57: 10-20 (2012)


Article DOI: 10.1016/j.ejmech.2012.09.015
BindingDB Entry DOI: 10.7270/Q2HX1DRS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13436
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8c | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)CCCc1ccccc1
Show InChI InChI=1S/C21H25N3O5S/c1-22-21(26)19-13-16-10-11-18(23-30(27,28)29)12-17(16)14-24(19)20(25)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12,19,23H,5,8-9,13-14H2,1H3,(H,22,26)(H,27,28,29)/p-1/t19-/m0/s1
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n/an/a 2.71E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13438
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8e | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)CCC(O)=O
Show InChI InChI=1S/C15H19N3O7S/c1-16-15(22)12-7-9-2-3-11(17-26(23,24)25)6-10(9)8-18(12)13(19)4-5-14(20)21/h2-3,6,12,17H,4-5,7-8H2,1H3,(H,16,22)(H,20,21)(H,23,24,25)/p-1/t12-/m0/s1
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n/an/a 1.54E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13439
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8f | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)CCCCc1ccccc1
Show InChI InChI=1S/C22H27N3O5S/c1-23-22(27)20-14-17-11-12-19(24-31(28,29)30)13-18(17)15-25(20)21(26)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-13,20,24H,5-6,9-10,14-15H2,1H3,(H,23,27)(H,28,29,30)/p-1/t20-/m0/s1
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n/an/a 1.48E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13443
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8j | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)CCc1ccccc1
Show InChI InChI=1S/C20H23N3O5S/c1-21-20(25)18-12-15-8-9-17(22-29(26,27)28)11-16(15)13-23(18)19(24)10-7-14-5-3-2-4-6-14/h2-6,8-9,11,18,22H,7,10,12-13H2,1H3,(H,21,25)(H,26,27,28)/p-1/t18-/m0/s1
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n/an/a 6.44E+4n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13444
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8k | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/p-1/t17-/m0/s1
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n/an/a 3.70E+4n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13447
PNG
(N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(hydroxymethyl...)
Show SMILES CC(C)(C)OC(=O)N1Cc2cc(NS(O)(=O)=O)ccc2C[C@H]1CO
Show InChI InChI=1S/C15H22N2O6S/c1-15(2,3)23-14(19)17-8-11-6-12(16-24(20,21)22)5-4-10(11)7-13(17)9-18/h4-6,13,16,18H,7-9H2,1-3H3,(H,20,21,22)/t13-/m0/s1
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n/an/a>5.00E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13448
PNG
(N-[(3S)-3-(benzylcarbamoyl)-2-[(tert-butoxy)carbon...)
Show SMILES CC(C)(C)OC(=O)N1Cc2cc(NS(O)(=O)=O)ccc2C[C@H]1C(=O)NCc1ccccc1
Show InChI InChI=1S/C22H27N3O6S/c1-22(2,3)31-21(27)25-14-17-11-18(24-32(28,29)30)10-9-16(17)12-19(25)20(26)23-13-15-7-5-4-6-8-15/h4-11,19,24H,12-14H2,1-3H3,(H,23,26)(H,28,29,30)/t19-/m0/s1
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n/an/a 1.20E+5n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13449
PNG
(N-[(3S)-2-[(tert-butoxy)carbonyl]-3-[(2-phenylethy...)
Show SMILES CC(C)(C)OC(=O)N1Cc2cc(NS(O)(=O)=O)ccc2C[C@H]1C(=O)NCCc1ccccc1
Show InChI InChI=1S/C23H29N3O6S/c1-23(2,3)32-22(28)26-15-18-13-19(25-33(29,30)31)10-9-17(18)14-20(26)21(27)24-12-11-16-7-5-4-6-8-16/h4-10,13,20,25H,11-12,14-15H2,1-3H3,(H,24,27)(H,29,30,31)/t20-/m0/s1
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n/an/a 5.14E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13450
PNG
(N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methoxycarbon...)
Show SMILES COC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)OC(C)(C)C
Show InChI InChI=1S/C16H22N2O7S/c1-16(2,3)25-15(20)18-9-11-7-12(17-26(21,22)23)6-5-10(11)8-13(18)14(19)24-4/h5-7,13,17H,8-9H2,1-4H3,(H,21,22,23)/t13-/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13451
PNG
(N-[(3S)-2-[(tert-butoxy)carbonyl]-3-[(2-methylprop...)
Show SMILES CC(C)COC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)OC(C)(C)C
Show InChI InChI=1S/C19H28N2O7S/c1-12(2)11-27-17(22)16-9-13-6-7-15(20-29(24,25)26)8-14(13)10-21(16)18(23)28-19(3,4)5/h6-8,12,16,20H,9-11H2,1-5H3,(H,24,25,26)/t16-/m0/s1
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n/an/a 1.67E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13455
PNG
(N-[(3S)-3-(methylcarbamoyl)-2-[3-(4-methylphenyl)p...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1ccc(C)cc1
Show InChI InChI=1S/C21H25N3O5S/c1-14-3-5-15(6-4-14)7-10-20(25)24-13-17-11-18(23-30(27,28)29)9-8-16(17)12-19(24)21(26)22-2/h3-6,8-9,11,19,23H,7,10,12-13H2,1-2H3,(H,22,26)(H,27,28,29)/t19-/m0/s1
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n/an/a 1.98E+5n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13461
PNG
(N-[(3S)-3-(methylcarbamoyl)-2-{3-[3-(sulfoamino)ph...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(NS(O)(=O)=O)c1
Show InChI InChI=1S/C20H24N4O8S2/c1-21-20(26)18-11-14-6-7-17(23-34(30,31)32)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(9-13)22-33(27,28)29/h2-4,6-7,9-10,18,22-23H,5,8,11-12H2,1H3,(H,21,26)(H,27,28,29)(H,30,31,32)/t18-/m0/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13461
PNG
(N-[(3S)-3-(methylcarbamoyl)-2-{3-[3-(sulfoamino)ph...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(NS(O)(=O)=O)c1
Show InChI InChI=1S/C20H24N4O8S2/c1-21-20(26)18-11-14-6-7-17(23-34(30,31)32)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(9-13)22-33(27,28)29/h2-4,6-7,9-10,18,22-23H,5,8,11-12H2,1H3,(H,21,26)(H,27,28,29)(H,30,31,32)/t18-/m0/s1
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n/an/a 9.40E+3n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of TCPTP


J Med Chem 53: 2333-44 (2010)


Article DOI: 10.1021/jm901090b
BindingDB Entry DOI: 10.7270/Q28P60MB
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13461
PNG
(N-[(3S)-3-(methylcarbamoyl)-2-{3-[3-(sulfoamino)ph...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(NS(O)(=O)=O)c1
Show InChI InChI=1S/C20H24N4O8S2/c1-21-20(26)18-11-14-6-7-17(23-34(30,31)32)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(9-13)22-33(27,28)29/h2-4,6-7,9-10,18,22-23H,5,8,11-12H2,1H3,(H,21,26)(H,27,28,29)(H,30,31,32)/t18-/m0/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 53: 2333-44 (2010)


Article DOI: 10.1021/jm901090b
BindingDB Entry DOI: 10.7270/Q28P60MB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13433
PNG
(N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamo...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)OC(C)(C)C
Show InChI InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
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Article
PubMed
n/an/a 4.25E+4n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13435
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8b | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)c1ccccc1
Show InChI InChI=1S/C18H19N3O5S/c1-19-17(22)16-10-13-7-8-15(20-27(24,25)26)9-14(13)11-21(16)18(23)12-5-3-2-4-6-12/h2-9,16,20H,10-11H2,1H3,(H,19,22)(H,24,25,26)/p-1/t16-/m0/s1
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Article
PubMed
n/an/a 2.86E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)