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15 molecules are shown

Wt: 388.4
BDBM13435
Wt: 430.4
BDBM13436
Wt: 384.3
BDBM13438
Wt: 444.5
BDBM13439
Wt: 432.4
BDBM13442
Wt: 416.4
BDBM13443
Wt: 447.5
BDBM13453
Wt: 485.4
BDBM13454
Wt: 431.5
BDBM13455
Wt: 578.5
BDBM13456
Wt: 485.4
BDBM13457
Wt: 451.9
BDBM13458
Wt: 433.4
BDBM13460
Wt: 512.5
BDBM13461
Wt: 461.4
BDBM13462

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 13435,13436,13438,13439,13442,13443,13453,13454,13455,13456,13457,13458,13460,13461,13462   
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))
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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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)
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))
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))
BDBM13442
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8i | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)CCOc1ccccc1
Show InChI InChI=1S/C20H23N3O6S/c1-21-20(25)18-12-14-7-8-16(22-30(26,27)28)11-15(14)13-23(18)19(24)9-10-29-17-5-3-2-4-6-17/h2-8,11,18,22H,9-10,12-13H2,1H3,(H,21,25)(H,26,27,28)/p-1/t18-/m0/s1
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n/an/a 8.36E+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))
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))
BDBM13453
PNG
(N-[(3S)-2-[3-(4-methoxyphenyl)propanoyl]-3-(methyl...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1ccc(OC)cc1
Show InChI InChI=1S/C21H25N3O6S/c1-22-21(26)19-12-15-6-7-17(23-31(27,28)29)11-16(15)13-24(19)20(25)10-5-14-3-8-18(30-2)9-4-14/h3-4,6-9,11,19,23H,5,10,12-13H2,1-2H3,(H,22,26)(H,27,28,29)/t19-/m0/s1
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n/an/a 2.42E+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))
BDBM13454
PNG
(N-[(3S)-3-(methylcarbamoyl)-2-{3-[4-(trifluorometh...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N3O5S/c1-25-20(29)18-11-14-5-8-17(26-33(30,31)32)10-15(14)12-27(18)19(28)9-4-13-2-6-16(7-3-13)21(22,23)24/h2-3,5-8,10,18,26H,4,9,11-12H2,1H3,(H,25,29)(H,30,31,32)/t18-/m0/s1
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n/an/a 2.25E+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))
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))
BDBM13456
PNG
(N-[(3S)-2-{3-[3-methanesulfonamido-5-(trifluoromet...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cc(NS(C)(=O)=O)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N4O7S2/c1-26-21(31)19-10-14-4-5-17(28-38(34,35)36)9-15(14)12-29(19)20(30)6-3-13-7-16(22(23,24)25)11-18(8-13)27-37(2,32)33/h4-5,7-9,11,19,27-28H,3,6,10,12H2,1-2H3,(H,26,31)(H,34,35,36)/t19-/m0/s1
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n/an/a 1.84E+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))
BDBM13457
PNG
(N-[(3S)-3-(methylcarbamoyl)-2-{3-[3-(trifluorometh...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N3O5S/c1-25-20(29)18-11-14-6-7-17(26-33(30,31)32)10-15(14)12-27(18)19(28)8-5-13-3-2-4-16(9-13)21(22,23)24/h2-4,6-7,9-10,18,26H,5,8,11-12H2,1H3,(H,25,29)(H,30,31,32)/t18-/m0/s1
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n/an/a 1.46E+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))
BDBM13458
PNG
(N-[(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylc...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(Cl)c1
Show InChI InChI=1S/C20H22ClN3O5S/c1-22-20(26)18-11-14-6-7-17(23-30(27,28)29)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(21)9-13/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28,29)/t18-/m0/s1
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n/an/a 1.01E+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))
BDBM13460
PNG
(N-[(3S)-2-[3-(3-hydroxyphenyl)propanoyl]-3-(methyl...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(O)c1
Show InChI InChI=1S/C20H23N3O6S/c1-21-20(26)18-11-14-6-7-16(22-30(27,28)29)10-15(14)12-23(18)19(25)8-5-13-3-2-4-17(24)9-13/h2-4,6-7,9-10,18,22,24H,5,8,11-12H2,1H3,(H,21,26)(H,27,28,29)/t18-/m0/s1
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n/an/a 8.21E+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))
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)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13462
PNG
(3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-1,2,...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)CCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C21H23N3O7S/c1-22-20(26)18-11-14-6-7-17(23-32(29,30)31)10-16(14)12-24(18)19(25)8-5-13-3-2-4-15(9-13)21(27)28/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30,31)/t18-/m0/s1
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n/an/a 2.50E+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))
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)