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PDB code 1NO6

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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)

  (298/298 = 100%)
(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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2.40E+4 -26.1n/a 2.60E+4n/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B

  (321/321 = 100%)
(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+4n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Protein-tyrosine phosphatase 1B


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B

  (321/321 = 100%)
(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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1.58E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B

  (321/321 = 100%)
(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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n/an/an/a 2.60E+4n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant for Protein-tyrosine phosphatase 1B


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 10 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13958
PNG
(2-[(7-Hydroxynaphthalen-1-yl)oxalylamino]benzoic A...)
Show SMILES OC(=O)C(=O)N(c1ccccc1C(O)=O)c1cccc2ccc(O)cc12
Show InChI InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)
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1.70E+4 -26.9n/a 8.00E+3n/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B

  (321/321 = 100%)
(Homo sapiens (human))
BDBM13958
PNG
(2-[(7-Hydroxynaphthalen-1-yl)oxalylamino]benzoic A...)
Show SMILES OC(=O)C(=O)N(c1ccccc1C(O)=O)c1cccc2ccc(O)cc12
Show InChI InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)
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2.51E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13961
PNG
(2-[(2-Isopropylphenyl)oxalylamino]benzoic Acid | 2...)
Show SMILES CC(C)c1ccccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C18H17NO5/c1-11(2)12-7-3-5-9-14(12)19(16(20)18(23)24)15-10-6-4-8-13(15)17(21)22/h3-11H,1-2H3,(H,21,22)(H,23,24)
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3.50E+4 -25.2n/a 4.90E+4n/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13957
PNG
(2-(Naphthalen-2-yloxalylamino)benzoic Acid | 2-(na...)
Show SMILES OC(=O)C(=O)N(c1ccc2ccccc2c1)c1ccccc1C(O)=O
Show InChI InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-8-4-3-7-15(16)18(22)23)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,22,23)(H,24,25)
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3.90E+4 -24.9n/a 1.10E+4n/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B

  (321/321 = 100%)
(Homo sapiens (human))
BDBM13957
PNG
(2-(Naphthalen-2-yloxalylamino)benzoic Acid | 2-(na...)
Show SMILES OC(=O)C(=O)N(c1ccc2ccccc2c1)c1ccccc1C(O)=O
Show InChI InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-8-4-3-7-15(16)18(22)23)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,22,23)(H,24,25)
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3.98E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(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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9.30E+4 -22.8n/a 1.24E+5n/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(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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9.30E+4 -22.8n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B

  (321/321 = 100%)
(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+5n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Protein-tyrosine phosphatase 1B


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B

  (321/321 = 100%)
(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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n/an/an/a 1.00E+5n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant for Protein-tyrosine phosphatase 1B


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output