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PubMed code 18555687

Compile data set for download or QSAR
Found 14 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))
BDBM50243240
PNG
((3-((R)-2-((S)-2-((S)-2-((S)-2-((S)-2-amino-3-carb...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc(c1)C(F)(F)P([O-])([O-])=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C32H46F2N7O15P/c1-14(2)9-20(26(36)48)39-30(52)21(11-16-5-4-6-17(10-16)32(33,34)57(54,55)56)41-29(51)19(7-8-23(42)43)38-31(53)22(13-25(46)47)40-27(49)15(3)37-28(50)18(35)12-24(44)45/h4-6,10,14-15,18-22H,7-9,11-13,35H2,1-3H3,(H2,36,48)(H,37,50)(H,38,53)(H,39,52)(H,40,49)(H,41,51)(H,42,43)(H,44,45)(H,46,47)(H2,54,55,56)/p-2/t15-,18-,19-,20-,21+,22-/m0/s1
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24n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243238
PNG
(({2-Bromo-4-[40-bromo-30-(difluorosulfamoylmethyl)...)
Show SMILES NS(=O)(=O)C(F)(F)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)P([O-])([O-])=O)cc1
Show InChI InChI=1S/C22H18Br2F4NO5PS2/c23-19-8-6-16(10-18(19)22(27,28)37(29,33)34)15-4-1-13(2-5-15)11-36-12-14-3-7-17(20(24)9-14)21(25,26)35(30,31)32/h1-10H,11-12H2,(H2,29,33,34)(H2,30,31,32)/p-2
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24n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243239
PNG
({2-Bromo-4-[40-bromo-30-(difluorosulfamoylmethyl)b...)
Show SMILES NS(=O)(=O)C(F)(F)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C22H17Br2F4NO5S3/c23-19-8-6-16(10-18(19)21(25,26)36(29,30)31)15-4-1-13(2-5-15)11-35-12-14-3-7-17(20(24)9-14)22(27,28)37(32,33)34/h1-10H,11-12H2,(H2,29,30,31)(H,32,33,34)/p-1
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3.30E+3n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243237
PNG
([2-Bromo-4-(40-bromo-30-sulfamoylbiphenyl-4-ylmeth...)
Show SMILES NS(=O)(=O)c1cc(ccc1Br)-c1ccc(CSCc2ccc(CS([O-])(=O)=O)c(Br)c2)cc1
Show InChI InChI=1S/C21H19Br2NO5S3/c22-19-8-7-17(10-21(19)32(24,28)29)16-4-1-14(2-5-16)11-30-12-15-3-6-18(20(23)9-15)13-31(25,26)27/h1-10H,11-13H2,(H2,24,28,29)(H,25,26,27)/p-1
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1.03E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243236
PNG
([2-Bromo-4-(40-bromo-30-sulfamoylbiphenyl-4-ylmeth...)
Show SMILES NS(=O)(=O)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C21H17Br2F2NO5S3/c22-18-8-6-16(10-20(18)33(26,27)28)15-4-1-13(2-5-15)11-32-12-14-3-7-17(19(23)9-14)21(24,25)34(29,30)31/h1-10H,11-12H2,(H2,26,27,28)(H,29,30,31)/p-1
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1.06E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243184
PNG
({[2-Bromo-4-(40-bromo-30-sulfamoylbiphenyl-4-ylmet...)
Show SMILES NS(=O)(=O)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)P([O-])([O-])=O)cc1
Show InChI InChI=1S/C21H18Br2F2NO5PS2/c22-18-8-6-16(10-20(18)34(26,30)31)15-4-1-13(2-5-15)11-33-12-14-3-7-17(19(23)9-14)21(24,25)32(27,28)29/h1-10H,11-12H2,(H2,26,30,31)(H2,27,28,29)/p-2
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n/an/a 6n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243238
PNG
(({2-Bromo-4-[40-bromo-30-(difluorosulfamoylmethyl)...)
Show SMILES NS(=O)(=O)C(F)(F)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)P([O-])([O-])=O)cc1
Show InChI InChI=1S/C22H18Br2F4NO5PS2/c23-19-8-6-16(10-18(19)22(27,28)37(29,33)34)15-4-1-13(2-5-15)11-36-12-14-3-7-17(20(24)9-14)21(25,26)35(30,31)32/h1-10H,11-12H2,(H2,29,33,34)(H2,30,31,32)/p-2
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n/an/a 30n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243239
PNG
({2-Bromo-4-[40-bromo-30-(difluorosulfamoylmethyl)b...)
Show SMILES NS(=O)(=O)C(F)(F)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C22H17Br2F4NO5S3/c23-19-8-6-16(10-18(19)21(25,26)36(29,30)31)15-4-1-13(2-5-15)11-35-12-14-3-7-17(20(24)9-14)22(27,28)37(32,33)34/h1-10H,11-12H2,(H2,29,30,31)(H,32,33,34)/p-1
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243241
PNG
(CID44560696 | PTP1B inhibitor 3 | {3-[(2R)-2-[(2S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc(c1)C(F)(F)S([O-])(=O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C32H45F2N7O15S/c1-14(2)9-20(26(36)48)39-30(52)21(11-16-5-4-6-17(10-16)32(33,34)57(54,55)56)41-29(51)19(7-8-23(42)43)38-31(53)22(13-25(46)47)40-27(49)15(3)37-28(50)18(35)12-24(44)45/h4-6,10,14-15,18-22H,7-9,11-13,35H2,1-3H3,(H2,36,48)(H,37,50)(H,38,53)(H,39,52)(H,40,49)(H,41,51)(H,42,43)(H,44,45)(H,46,47)(H,54,55,56)/p-1/t15-,18-,19-,20-,21+,22-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243236
PNG
([2-Bromo-4-(40-bromo-30-sulfamoylbiphenyl-4-ylmeth...)
Show SMILES NS(=O)(=O)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C21H17Br2F2NO5S3/c22-18-8-6-16(10-20(18)33(26,27)28)15-4-1-13(2-5-15)11-32-12-14-3-7-17(19(23)9-14)21(24,25)34(29,30)31/h1-10H,11-12H2,(H2,26,27,28)(H,29,30,31)/p-1
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243237
PNG
([2-Bromo-4-(40-bromo-30-sulfamoylbiphenyl-4-ylmeth...)
Show SMILES NS(=O)(=O)c1cc(ccc1Br)-c1ccc(CSCc2ccc(CS([O-])(=O)=O)c(Br)c2)cc1
Show InChI InChI=1S/C21H19Br2NO5S3/c22-19-8-7-17(10-21(19)32(24,28)29)16-4-1-14(2-5-16)11-30-12-15-3-6-18(20(23)9-15)13-31(25,26)27/h1-10H,11-13H2,(H2,24,28,29)(H,25,26,27)/p-1
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50075312
PNG
((Difluoro-naphthalen-2-yl-methyl)-phosphonic acid ...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc2ccccc2c1
Show InChI InChI=1S/C11H9F2O3P/c12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,14,15,16)
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243311
PNG
((S)-4-((S)-2-((S)-2-((S)-2-amino-3-carboxypropanam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc(CS(O)(=O)=O)c1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C32H47N7O15S/c1-15(2)9-21(27(34)46)37-31(50)22(11-17-5-4-6-18(10-17)14-55(52,53)54)39-30(49)20(7-8-24(40)41)36-32(51)23(13-26(44)45)38-28(47)16(3)35-29(48)19(33)12-25(42)43/h4-6,10,15-16,19-23H,7-9,11-14,33H2,1-3H3,(H2,34,46)(H,35,48)(H,36,51)(H,37,50)(H,38,47)(H,39,49)(H,40,41)(H,42,43)(H,44,45)(H,52,53,54)/t16-,19-,20-,21-,22+,23-/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50072598
PNG
(CHEMBL109646 | Sodium; difluoro-naphthalen-2-yl-me...)
Show SMILES [O-]S(=O)(=O)C(F)(F)c1ccc2ccccc2c1
Show InChI InChI=1S/C11H8F2O3S/c12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,14,15,16)/p-1
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n/an/a 1.75E+5n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%