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PubMed code 13678400

Compile data set for download or QSAR
Found 9 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


(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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PubMed
18n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was determined against Protein-tyrosine phosphatase 1B (PTB1B)


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(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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65n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50133280
PNG
(5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H17NO7/c1-27-21(26)19-16(23)8-3-9-17(19)28-10-4-6-13-5-2-7-14(11-13)18-12-15(20(24)25)22-29-18/h2-9,11-12,23H,10H2,1H3,(H,24,25)/b6-4+
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5.70E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against protein tyrosine phosphatase PTB1B


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50133279
PNG
(5-(3-Butyrylamino-phenyl)-isoxazole-3-carboxylic a...)
Show SMILES CCCC(=O)Nc1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C14H14N2O4/c1-2-4-13(17)15-10-6-3-5-9(7-10)12-8-11(14(18)19)16-20-12/h3,5-8H,2,4H2,1H3,(H,15,17)(H,18,19)
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1.48E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against protein tyrosine phosphatase PTB1B


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
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+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was determined against T cell protein tyrosine phosphatase (TCPTP)


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50133280
PNG
(5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H17NO7/c1-27-21(26)19-16(23)8-3-9-17(19)28-10-4-6-13-5-2-7-14(11-13)18-12-15(20(24)25)22-29-18/h2-9,11-12,23H,10H2,1H3,(H,24,25)/b6-4+
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2.02E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50133279
PNG
(5-(3-Butyrylamino-phenyl)-isoxazole-3-carboxylic a...)
Show SMILES CCCC(=O)Nc1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C14H14N2O4/c1-2-4-13(17)15-10-6-3-5-9(7-10)12-8-11(14(18)19)16-20-12/h3,5-8H,2,4H2,1H3,(H,15,17)(H,18,19)
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6.34E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM48319
PNG
(4-amino-2-hydroxy-benzoic acid | 4-amino-2-hydroxy...)
Show SMILES Nc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
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n/an/an/a 1.20E+3n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant of the compound against protein tyrosine phosphatase PTB1B receptor was determined


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50133281
PNG
(5-(4-Bromo-phenyl)-isoxazole-3-carboxylic acid | C...)
Show SMILES OC(=O)c1cc(on1)-c1ccc(Br)cc1
Show InChI InChI=1S/C10H6BrNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
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n/an/an/a 8.00E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant of the compound against Protein-tyrosine phosphatase 1B receptor was determined


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
* indicates data uncertainty>20%