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PDB code 1Q6J

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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))
BDBM13595
PNG
(({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C29H25F4N3O6P2/c30-28(31,43(37,38)39)23-14-10-20(11-15-23)18-27(22-6-2-1-3-7-22,36-26-9-5-4-8-25(26)34-35-36)19-21-12-16-24(17-13-21)29(32,33)44(40,41)42/h1-17H,18-19H2,(H2,37,38,39)(H2,40,41,42)
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n/an/a 16n/an/an/an/a6.322



Merck Research Laboratories



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Biochemistry 42: 11451-9 (2003)

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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13595
PNG
(({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C29H25F4N3O6P2/c30-28(31,43(37,38)39)23-14-10-20(11-15-23)18-27(22-6-2-1-3-7-22,36-26-9-5-4-8-25(26)34-35-36)19-21-12-16-24(17-13-21)29(32,33)44(40,41)42/h1-17H,18-19H2,(H2,37,38,39)(H2,40,41,42)
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n/an/a 16n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay


Bioorg Med Chem Lett 14: 1043-8 (2004)

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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13595
PNG
(({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C29H25F4N3O6P2/c30-28(31,43(37,38)39)23-14-10-20(11-15-23)18-27(22-6-2-1-3-7-22,36-26-9-5-4-8-25(26)34-35-36)19-21-12-16-24(17-13-21)29(32,33)44(40,41)42/h1-17H,18-19H2,(H2,37,38,39)(H2,40,41,42)
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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
Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) overexpressed in intact Sf9 cell assay


Bioorg Med Chem Lett 14: 1043-8 (2004)

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

Similar Ligands in BindingDB*

Found 4 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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13596
PNG
(({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccc(F)c(F)c2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)
PDB
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PubMed
n/an/a 12n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay


Bioorg Med Chem Lett 14: 1043-8 (2004)

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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13596
PNG
(({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccc(F)c(F)c2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)
PDB
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Article
PubMed
n/an/a 13n/an/an/an/a6.322



Merck Research Laboratories



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Biochemistry 42: 11451-9 (2003)

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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13596
PNG
(({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccc(F)c(F)c2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)
PDB
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NCI pathway
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AffyNet 
PDB
Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


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


Bioorg Med Chem Lett 14: 1043-8 (2004)

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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13593
PNG
(({4-[(2R)-2-(1H-1,2,3-benzotriazol-1-yl)-2-phenyle...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(C[C@H](c2ccccc2)n2nnc3ccccc23)cc1 |r|
Show InChI InChI=1/C21H18F2N3O3P/c22-21(23,30(27,28)29)17-12-10-15(11-13-17)14-20(16-6-2-1-3-7-16)26-19-9-5-4-8-18(19)24-25-26/h1-13,20H,14H2,(H2,27,28,29)/t20-/s2
PDB
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Article
PubMed
n/an/a 8.04E+3n/an/an/an/a6.322



Merck Research Laboratories



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Biochemistry 42: 11451-9 (2003)

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