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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein phosphatase non-receptor type 1' and Ligand = 'BDBM50142317'   
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50142317
PNG
((2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl)difluo...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
Show InChI InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)
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n/an/a 6n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50142317
PNG
((2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl)difluo...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
Show InChI InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)
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n/an/a 120n/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)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50142317
PNG
((2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl)difluo...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
Show InChI InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)
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n/an/a 120n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of PTP1B by fluorescein diphosphate assay


Bioorg Med Chem Lett 18: 3200-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.064
BindingDB Entry DOI: 10.7270/Q24M95DX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50142317
PNG
((2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl)difluo...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
Show InChI InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)
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n/an/a 120n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) overexpressed in intact Sf9 cell assay


Bioorg Med Chem Lett 14: 1039-42 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.048
BindingDB Entry DOI: 10.7270/Q28C9VPM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50142317
PNG
((2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl)difluo...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
Show InChI InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)
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n/an/a 120n/an/an/an/an/an/a



Advinus Therapeutics Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed b...


Bioorg Med Chem Lett 22: 2843-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.070
BindingDB Entry DOI: 10.7270/Q2FB53ZS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50142317
PNG
((2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl)difluo...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
Show InChI InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)
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n/an/a 120n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) by FDP assay


J Med Chem 61: 5822-5880 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01788
BindingDB Entry DOI: 10.7270/Q232008T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50142317
PNG
((2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl)difluo...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
Show InChI InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)
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n/an/a 120n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using p-NPP as substrate measured every 30 secs for 15 mins


Eur J Med Chem 134: 24-33 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.004
BindingDB Entry DOI: 10.7270/Q2WD42QK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50142317
PNG
((2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl)difluo...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
Show InChI InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)
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n/an/a 1.22E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) overexpressed in intact Sf9 cell assay


Bioorg Med Chem Lett 14: 1039-42 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.048
BindingDB Entry DOI: 10.7270/Q28C9VPM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50142317
PNG
((2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl)difluo...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
Show InChI InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)
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n/an/an/an/a 1.20E+3n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) expressed in sf9 cells


J Med Chem 61: 5822-5880 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01788
BindingDB Entry DOI: 10.7270/Q232008T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)