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PubMed code 12670229

Compile data set for download or QSAR
Found 8 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))
BDBM13954
PNG
(3-({5-[(2S)-3-{4-[(2-carboxyphenyl)amidoformic aci...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(O)=O
Show InChI InChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)/t32-/m0/s1
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22 -43.3n/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...


J Am Chem Soc 125: 4087-96 (2003)


Article DOI: 10.1021/ja0296733
BindingDB Entry DOI: 10.7270/Q2B856CS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13954
PNG
(3-({5-[(2S)-3-{4-[(2-carboxyphenyl)amidoformic aci...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(O)=O
Show InChI InChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)/t32-/m0/s1
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49 -41.3n/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...


J Am Chem Soc 125: 4087-96 (2003)


Article DOI: 10.1021/ja0296733
BindingDB Entry DOI: 10.7270/Q2B856CS
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13953
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c2ccccc12)NC(C)=O
Show InChI InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)
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1.10E+3 -33.7n/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...


J Am Chem Soc 125: 4087-96 (2003)


Article DOI: 10.1021/ja0296733
BindingDB Entry DOI: 10.7270/Q2B856CS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13953
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c2ccccc12)NC(C)=O
Show InChI InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)
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1.10E+3 -33.7n/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...


J Am Chem Soc 125: 4087-96 (2003)


Article DOI: 10.1021/ja0296733
BindingDB Entry DOI: 10.7270/Q2B856CS
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13952
PNG
(2-(Naphthalen-1-yloxalylamino)benzoic Acid | 2-(na...)
Show SMILES OC(=O)C(=O)N(c1ccccc1C(O)=O)c1cccc2ccccc12
Show InChI InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
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3.90E+4 -24.9n/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...


J Am Chem Soc 125: 4087-96 (2003)


Article DOI: 10.1021/ja0296733
BindingDB Entry DOI: 10.7270/Q2B856CS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13952
PNG
(2-(Naphthalen-1-yloxalylamino)benzoic Acid | 2-(na...)
Show SMILES OC(=O)C(=O)N(c1ccccc1C(O)=O)c1cccc2ccccc12
Show InChI InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
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4.40E+4 -24.6n/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...


J Am Chem Soc 125: 4087-96 (2003)


Article DOI: 10.1021/ja0296733
BindingDB Entry DOI: 10.7270/Q2B856CS
More data for this
Ligand-Target Pair
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13951
PNG
(2-[(2,3-Dimethylphenyl)oxalylamino]benzoic acid | ...)
Show SMILES Cc1cccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C17H15NO5/c1-10-6-5-9-13(11(10)2)18(15(19)17(22)23)14-8-4-3-7-12(14)16(20)21/h3-9H,1-2H3,(H,20,21)(H,22,23)
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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...


J Am Chem Soc 125: 4087-96 (2003)


Article DOI: 10.1021/ja0296733
BindingDB Entry DOI: 10.7270/Q2B856CS
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13951
PNG
(2-[(2,3-Dimethylphenyl)oxalylamino]benzoic acid | ...)
Show SMILES Cc1cccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C17H15NO5/c1-10-6-5-9-13(11(10)2)18(15(19)17(22)23)14-8-4-3-7-12(14)16(20)21/h3-9H,1-2H3,(H,20,21)(H,22,23)
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2.93E+5 -20.0n/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...


J Am Chem Soc 125: 4087-96 (2003)


Article DOI: 10.1021/ja0296733
BindingDB Entry DOI: 10.7270/Q2B856CS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
* indicates data uncertainty>20%