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12 molecules are shown

Wt: 649.4
BDBM13595
Wt: 595.5
BDBM13598
Wt: 675.5
BDBM13599
Wt: 705.5
BDBM13600
Wt: 761.6
BDBM13601
Wt: 740.6
BDBM13602
Wt: 812.7
BDBM13603
Wt: 826.7
BDBM13604
Wt: 856.7
BDBM13605
Wt: 700.5
BDBM50142325
Wt: 547.5
BDBM50142333
Wt: 812.7
BDBM50308854

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 64 hits for monomerid = 13595,13598,13599,13600,13601,13602,13603,13604,13605,50142325,50142333,50308854   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein-Tyrosine Phosphatase 1B (PTP1B)


(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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50308854
PNG
(CHEMBL590235 | [7-(4-{1-Benzotriazol-1-yl-2-[4-(di...)
Show SMILES COC(CC(C)C)c1ccc2ccc(-c3ccc(cc3)C(Cc3ccc(cc3)C(F)(F)P(O)(O)=O)(c3ccccc3)n3nnc4ccccc34)c(c2n1)P(O)(O)=O
Show InChI InChI=1S/C42H40F2N4O7P2/c1-27(2)25-38(55-3)36-24-18-30-17-23-34(40(39(30)45-36)56(49,50)51)29-15-21-32(22-16-29)41(31-9-5-4-6-10-31,48-37-12-8-7-11-35(37)46-47-48)26-28-13-19-33(20-14-28)42(43,44)57(52,53)54/h4-24,27,38H,25-26H2,1-3H3,(H2,49,50,51)(H2,52,53,54)
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n/an/a 5n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Eur J Med Chem 122: 756-769 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.060
BindingDB Entry DOI: 10.7270/Q25Q4Z2D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13599
PNG
(3-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES OP(O)(=O)c1cccc(c1)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)
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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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13600
PNG
(5-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COc1ccc(cc1P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C35H31F2N3O7P2/c1-47-32-20-17-27(21-33(32)48(41,42)43)26-15-11-24(12-16-26)22-34(28-7-3-2-4-8-28,40-31-10-6-5-9-30(31)38-39-40)23-25-13-18-29(19-14-25)35(36,37)49(44,45)46/h2-21H,22-23H2,1H3,(H2,41,42,43)(H2,44,45,46)
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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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13601
PNG
(5-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES CC(C)CCOc1ccc(cc1P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C39H39F2N3O7P2/c1-27(2)22-23-51-36-21-18-31(24-37(36)52(45,46)47)30-16-12-28(13-17-30)25-38(32-8-4-3-5-9-32,44-35-11-7-6-10-34(35)42-43-44)26-29-14-19-33(20-15-29)39(40,41)53(48,49)50/h3-21,24,27H,22-23,25-26H2,1-2H3,(H2,45,46,47)(H2,48,49,50)
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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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13602
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES Cc1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)
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n/an/a 12n/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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13603
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES CC(C)CC(O)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C42H40F2N4O7P2/c1-27(2)22-38(49)36-21-18-31-23-32(24-39(40(31)45-36)56(50,51)52)30-16-12-28(13-17-30)25-41(33-8-4-3-5-9-33,48-37-11-7-6-10-35(37)46-47-48)26-29-14-19-34(20-15-29)42(43,44)57(53,54)55/h3-21,23-24,27,38,49H,22,25-26H2,1-2H3,(H2,50,51,52)(H2,53,54,55)
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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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13605
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COCOC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C44H44F2N4O8P2/c1-29(2)23-40(58-28-57-3)38-22-19-33-24-34(25-41(42(33)47-38)59(51,52)53)32-17-13-30(14-18-32)26-43(35-9-5-4-6-10-35,50-39-12-8-7-11-37(39)48-49-50)27-31-15-20-36(21-16-31)44(45,46)60(54,55)56/h4-22,24-25,29,40H,23,26-28H2,1-3H3,(H2,51,52,53)(H2,54,55,56)
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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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(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 11n/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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13598
PNG
(({4-[2-(1H-1,2,3-benzotriazol-1-yl)-2-phenyl-3-(4-...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)-c2ccccc2)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C34H28F2N3O3P/c35-34(36,43(40,41)42)30-21-17-26(18-22-30)24-33(29-11-5-2-6-12-29,39-32-14-8-7-13-31(32)37-38-39)23-25-15-19-28(20-16-25)27-9-3-1-4-10-27/h1-22H,23-24H2,(H2,40,41,42)
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n/an/a 24n/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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13599
PNG
(3-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES OP(O)(=O)c1cccc(c1)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)
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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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13600
PNG
(5-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COc1ccc(cc1P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C35H31F2N3O7P2/c1-47-32-20-17-27(21-33(32)48(41,42)43)26-15-11-24(12-16-26)22-34(28-7-3-2-4-8-28,40-31-10-6-5-9-30(31)38-39-40)23-25-13-18-29(19-14-25)35(36,37)49(44,45)46/h2-21H,22-23H2,1H3,(H2,41,42,43)(H2,44,45,46)
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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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13601
PNG
(5-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES CC(C)CCOc1ccc(cc1P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C39H39F2N3O7P2/c1-27(2)22-23-51-36-21-18-31(24-37(36)52(45,46)47)30-16-12-28(13-17-30)25-38(32-8-4-3-5-9-32,44-35-11-7-6-10-34(35)42-43-44)26-29-14-19-33(20-15-29)39(40,41)53(48,49)50/h3-21,24,27H,22-23,25-26H2,1-2H3,(H2,45,46,47)(H2,48,49,50)
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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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13602
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES Cc1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)
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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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13603
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES CC(C)CC(O)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C42H40F2N4O7P2/c1-27(2)22-38(49)36-21-18-31-23-32(24-39(40(31)45-36)56(50,51)52)30-16-12-28(13-17-30)25-41(33-8-4-3-5-9-33,48-37-11-7-6-10-35(37)46-47-48)26-29-14-19-34(20-15-29)42(43,44)57(53,54)55/h3-21,23-24,27,38,49H,22,25-26H2,1-2H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 17n/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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 36n/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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13605
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COCOC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C44H44F2N4O8P2/c1-29(2)23-40(58-28-57-3)38-22-19-33-24-34(25-41(42(33)47-38)59(51,52)53)32-17-13-30(14-18-32)26-43(35-9-5-4-6-10-35,50-39-12-8-7-11-37(39)48-49-50)27-31-15-20-36(21-16-31)44(45,46)60(54,55)56/h4-22,24-25,29,40H,23,26-28H2,1-3H3,(H2,51,52,53)(H2,54,55,56)
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n/an/a 21n/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)


Article DOI: 10.1021/bi035098j
BindingDB Entry DOI: 10.7270/Q2HX19XS
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13602
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES Cc1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)
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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) overexpressed in intact Sf9 cell assay


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


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50142333
PNG
(CHEMBL9321 | {[4-(2-Benzotriazol-1-yl-2,5-diphenyl...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C30H28F2N3O3P/c31-30(32,39(36,37)38)26-19-17-24(18-20-26)22-29(25-13-5-2-6-14-25,21-9-12-23-10-3-1-4-11-23)35-28-16-8-7-15-27(28)33-34-35/h1-8,10-11,13-20H,9,12,21-22H2,(H2,36,37,38)
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n/an/a 46n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against CD45 protein-tyrosine phosphatase


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


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 36n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 1.13E+3n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 930n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukocyte common antigen


(Homo sapiens (Human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 5.00E+4n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Leukocyte common antigen


(Homo sapiens (Human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 3.20E+4n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13598
PNG
(({4-[2-(1H-1,2,3-benzotriazol-1-yl)-2-phenyl-3-(4-...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)-c2ccccc2)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C34H28F2N3O3P/c35-34(36,43(40,41)42)30-21-17-26(18-22-30)24-33(29-11-5-2-6-12-29,39-32-14-8-7-13-31(32)37-38-39)23-25-15-19-28(20-16-25)27-9-3-1-4-10-27/h1-22H,23-24H2,(H2,40,41,42)
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n/an/a 1.60E+3n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50142325
PNG
(CHEMBL273474 | [(4-{2-Benzotriazol-1-yl-3-[4-(difl...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccc3ccccc3n2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C32H26F4N4O6P2/c33-31(34,47(41,42)43)24-14-9-21(10-15-24)19-30(40-28-8-4-3-7-27(28)38-39-40,29-18-13-23-5-1-2-6-26(23)37-29)20-22-11-16-25(17-12-22)32(35,36)48(44,45)46/h1-18H,19-20H2,(H2,41,42,43)(H2,44,45,46)
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n/an/a 62n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13599
PNG
(3-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES OP(O)(=O)c1cccc(c1)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)
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n/an/a 240n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 200n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 280n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 7n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 58n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 100n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 1.79E+3n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 5.34E+3n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13599
PNG
(3-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES OP(O)(=O)c1cccc(c1)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)
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n/an/a 3n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50142325
PNG
(CHEMBL273474 | [(4-{2-Benzotriazol-1-yl-3-[4-(difl...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccc3ccccc3n2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C32H26F4N4O6P2/c33-31(34,47(41,42)43)24-14-9-21(10-15-24)19-30(40-28-8-4-3-7-27(28)38-39-40,29-18-13-23-5-1-2-6-26(23)37-29)20-22-11-16-25(17-12-22)32(35,36)48(44,45)46/h1-18H,19-20H2,(H2,41,42,43)(H2,44,45,46)
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n/an/a 20n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50142333
PNG
(CHEMBL9321 | {[4-(2-Benzotriazol-1-yl-2,5-diphenyl...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C30H28F2N3O3P/c31-30(32,39(36,37)38)26-19-17-24(18-20-26)22-29(25-13-5-2-6-14-25,21-9-12-23-10-3-1-4-11-23)35-28-16-8-7-15-27(28)33-34-35/h1-8,10-11,13-20H,9,12,21-22H2,(H2,36,37,38)
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n/an/a 650n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 5n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13598
PNG
(({4-[2-(1H-1,2,3-benzotriazol-1-yl)-2-phenyl-3-(4-...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)-c2ccccc2)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C34H28F2N3O3P/c35-34(36,43(40,41)42)30-21-17-26(18-22-30)24-33(29-11-5-2-6-12-29,39-32-14-8-7-13-31(32)37-38-39)23-25-15-19-28(20-16-25)27-9-3-1-4-10-27/h1-22H,23-24H2,(H2,40,41,42)
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n/an/a 24n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against T cell protein tyrosine phosphatase


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


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Tyrosine-Protein Phosphatase (CD45)


(Homo sapiens (Human))
BDBM13602
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES Cc1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against CD45 protein-tyrosine phosphatase


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


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13602
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES Cc1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)
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n/an/a 220n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50142325
PNG
(CHEMBL273474 | [(4-{2-Benzotriazol-1-yl-3-[4-(difl...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccc3ccccc3n2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C32H26F4N4O6P2/c33-31(34,47(41,42)43)24-14-9-21(10-15-24)19-30(40-28-8-4-3-7-27(28)38-39-40,29-18-13-23-5-1-2-6-26(23)37-29)20-22-11-16-25(17-12-22)32(35,36)48(44,45)46/h1-18H,19-20H2,(H2,41,42,43)(H2,44,45,46)
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n/an/a 28n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against T cell protein tyrosine phosphatase


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


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Tyrosine-Protein Phosphatase (CD45)


(Homo sapiens (Human))
BDBM13599
PNG
(3-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES OP(O)(=O)c1cccc(c1)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against CD45 protein-tyrosine phosphatase


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


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13604
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES COC(CC(C)C)c1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)
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n/an/a 41n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against T cell protein tyrosine phosphatase


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


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13602
PNG
(6-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES Cc1ccc2cc(cc(c2n1)P(O)(O)=O)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)
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n/an/a 20n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against T cell protein tyrosine phosphatase


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


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50142333
PNG
(CHEMBL9321 | {[4-(2-Benzotriazol-1-yl-2,5-diphenyl...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C30H28F2N3O3P/c31-30(32,39(36,37)38)26-19-17-24(18-20-26)22-29(25-13-5-2-6-14-25,21-9-12-23-10-3-1-4-11-23)35-28-16-8-7-15-27(28)33-34-35/h1-8,10-11,13-20H,9,12,21-22H2,(H2,36,37,38)
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n/an/a 72n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against T cell protein tyrosine phosphatase


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


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13598
PNG
(({4-[2-(1H-1,2,3-benzotriazol-1-yl)-2-phenyl-3-(4-...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)-c2ccccc2)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C34H28F2N3O3P/c35-34(36,43(40,41)42)30-21-17-26(18-22-30)24-33(29-11-5-2-6-12-29,39-32-14-8-7-13-31(32)37-38-39)23-25-15-19-28(20-16-25)27-9-3-1-4-10-27/h1-22H,23-24H2,(H2,40,41,42)
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n/an/a 38n/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)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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