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PDB code 3CWE

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits 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

  (283/283 = 100%)
(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)
Protein-tyrosine phosphatase 1B

  (283/283 = 100%)
(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)
Protein-tyrosine phosphatase 1B

  (283/283 = 100%)
(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)
Protein-tyrosine phosphatase 1B

  (283/283 = 100%)
(Homo sapiens (Human))
BDBM50142319
PNG
(CHEMBL276376 | [(4-{2,2-Bis-benzyloxy-3-[4-(difluo...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(OCc2ccccc2)OCc2ccccc2)cc1
Show InChI InChI=1S/C31H30F4O8P2/c32-30(33,44(36,37)38)27-15-11-23(12-16-27)19-29(42-21-25-7-3-1-4-8-25,43-22-26-9-5-2-6-10-26)20-24-13-17-28(18-14-24)31(34,35)45(39,40)41/h1-18H,19-22H2,(H2,36,37,38)(H2,39,40,41)
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n/an/a 160n/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) was determined in fluorescein diphosphate (FDP) 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
Protein-tyrosine phosphatase 1B

  (283/283 = 100%)
(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)

Search BindingMOAD for More Affinity Data:

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