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PubMed code 16220970

Compile data set for download or QSAR
Found 7 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))
BDBM13465
PNG
((2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)C(N)=O
Show InChI InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
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180n/an/an/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition constant against protein-tyrosine phosphatase 1B by PNPP enzyme assay


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13465
PNG
((2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)C(N)=O
Show InChI InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
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n/an/a 135n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration against T cell protein tyrosine phosphatase


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13465
PNG
((2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)C(N)=O
Show InChI InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13472
PNG
(({4-[(2S)-2-carbamoyl-2-[(2S)-2-acetamido-3-phenyl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(N)=O
Show InChI InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1
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n/an/a 1.75E+3n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13811
PNG
((2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-2,3-di...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C1=CC(=O)NS1(=O)=O)C(N)=O
Show InChI InChI=1S/C23H24N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,13,18-19H,11-12H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13812
PNG
((2S)-N-[(1S)-1-carbamoyl-2-{4-[(5R)-1,1,3-trioxo-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)[C@H]1CC(=O)NS1(=O)=O)C(N)=O
Show InChI InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20+/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13465
PNG
((2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)C(N)=O
Show InChI InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration against protein-tyrosine phosphatase


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%