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Compile Data Set for Download or QSAR

Found 982 hits with Last Name = 'panigrahi' and Initial = 'sk'   
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))
BDBM50433188
PNG
(CHEMBL2377808)
Show SMILES CCc1cc(CN(C(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C33H35N3O11/c1-4-22-18-21(14-15-24(22)36(29(39)31(42)43)25-11-6-5-10-23(25)30(40)41)19-35(20(2)37)33(45)34-16-7-8-17-47-27-13-9-12-26(38)28(27)32(44)46-3/h5-6,9-15,18,38H,4,7-8,16-17,19H2,1-3H3,(H,34,45)(H,40,41)(H,42,43)
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18n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433177
PNG
(SODIUM ORTHOVANADATE)
Show SMILES O[V]([O-])([O-])=O
Show InChI InChI=1S/H2O.3O.V/h1H2;;;;/q;;2*-1;+1/p-1
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670n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) expressed in Escherichia coli assessed as conversion of pNPP to 4-nitrophenol


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433173
PNG
(CHEMBL2375444)
Show SMILES OC(=O)C(=O)Nc1ccc(C[C@H](c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C31H25Cl2N3O6S/c32-23-11-5-21(6-12-23)18-36(19-22-7-13-24(33)14-8-22)43(40,41)28(30-35-26-3-1-2-4-27(26)42-30)17-20-9-15-25(16-10-20)34-29(37)31(38)39/h1-16,28H,17-19H2,(H,34,37)(H,38,39)/t28-/m1/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM13978
PNG
(({4-[2-acetamido-2-({4-[3-hydroxy-2-(methoxycarbon...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)NC(C)=O
Show InChI InChI=1S/C25H29N3O9/c1-15(29)27-18(14-16-8-10-17(11-9-16)28-23(32)24(33)34)22(31)26-12-3-4-13-37-20-7-5-6-19(30)21(20)25(35)36-2/h5-11,18,30H,3-4,12-14H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)(H,33,34)
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6.10E+3n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433168
PNG
(CHEMBL2377799)
Show SMILES CC(C)(C)c1ccc(CN(Cc2ccc(cc2)C(C)(C)C)S(=O)(=O)C(Cc2ccc(NC(=O)C(O)=O)cc2)c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C39H43N3O6S/c1-38(2,3)29-17-11-27(12-18-29)24-42(25-28-13-19-30(20-14-28)39(4,5)6)49(46,47)34(36-41-32-9-7-8-10-33(32)48-36)23-26-15-21-31(22-16-26)40-35(43)37(44)45/h7-22,34H,23-25H2,1-6H3,(H,40,43)(H,44,45)
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6.40E+3n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433173
PNG
(CHEMBL2375444)
Show SMILES OC(=O)C(=O)Nc1ccc(C[C@H](c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C31H25Cl2N3O6S/c32-23-11-5-21(6-12-23)18-36(19-22-7-13-24(33)14-8-22)43(40,41)28(30-35-26-3-1-2-4-27(26)42-30)17-20-9-15-25(16-10-20)34-29(37)31(38)39/h1-16,28H,17-19H2,(H,34,37)(H,38,39)/t28-/m1/s1
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6.70E+3n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433178
PNG
(CHEMBL2375445)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccccc2C(F)(F)F)Cc2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C33H25F6N3O6S/c34-32(35,36)24-9-3-1-7-21(24)18-42(19-22-8-2-4-10-25(22)33(37,38)39)49(46,47)28(30-41-26-11-5-6-12-27(26)48-30)17-20-13-15-23(16-14-20)40-29(43)31(44)45/h1-16,28H,17-19H2,(H,40,43)(H,44,45)
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6.80E+3n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433171
PNG
(CHEMBL2375447)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)Cc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C33H25F6N3O6S/c34-32(35,36)23-11-5-21(6-12-23)18-42(19-22-7-13-24(14-8-22)33(37,38)39)49(46,47)28(30-41-26-3-1-2-4-27(26)48-30)17-20-9-15-25(16-10-20)40-29(43)31(44)45/h1-16,28H,17-19H2,(H,40,43)(H,44,45)
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7.70E+3n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433165
PNG
(CHEMBL2377802)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H18F3N3O6S/c25-24(26,27)15-7-11-17(12-8-15)30-37(34,35)20(22-29-18-3-1-2-4-19(18)36-22)13-14-5-9-16(10-6-14)28-21(31)23(32)33/h1-12,20,30H,13H2,(H,28,31)(H,32,33)
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8.00E+3n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM13977
PNG
(({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-[...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(NC(=O)C(O)=O)cc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H35N3O10/c1-28(2,3)41-27(38)31-19(16-17-10-12-18(13-11-17)30-24(34)25(35)36)23(33)29-14-5-6-15-40-21-9-7-8-20(32)22(21)26(37)39-4/h7-13,19,32H,5-6,14-16H2,1-4H3,(H,29,33)(H,30,34)(H,31,38)(H,35,36)/t19-/m0/s1
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8.80E+3n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433166
PNG
(CHEMBL2377801)
Show SMILES Cc1ccc(NS(=O)(=O)C(Cc2ccc(NC(=O)C(O)=O)cc2)c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C24H21N3O6S/c1-15-6-10-18(11-7-15)27-34(31,32)21(23-26-19-4-2-3-5-20(19)33-23)14-16-8-12-17(13-9-16)25-22(28)24(29)30/h2-13,21,27H,14H2,1H3,(H,25,28)(H,29,30)
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9.20E+3n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433179
PNG
(CHEMBL2375443)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C31H25F2N3O6S/c32-23-11-5-21(6-12-23)18-36(19-22-7-13-24(33)14-8-22)43(40,41)28(30-35-26-3-1-2-4-27(26)42-30)17-20-9-15-25(16-10-20)34-29(37)31(38)39/h1-16,28H,17-19H2,(H,34,37)(H,38,39)
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1.00E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433171
PNG
(CHEMBL2375447)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)Cc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C33H25F6N3O6S/c34-32(35,36)23-11-5-21(6-12-23)18-42(19-22-7-13-24(14-8-22)33(37,38)39)49(46,47)28(30-41-26-3-1-2-4-27(26)48-30)17-20-9-15-25(16-10-20)40-29(43)31(44)45/h1-16,28H,17-19H2,(H,40,43)(H,44,45)
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1.25E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433160
PNG
(CHEMBL2377807)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C24H18ClN3O7S/c25-16-9-7-15(8-10-16)21(29)28-36(33,34)20(23-27-18-3-1-2-4-19(18)35-23)13-14-5-11-17(12-6-14)26-22(30)24(31)32/h1-12,20H,13H2,(H,26,30)(H,28,29)(H,31,32)
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1.31E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433170
PNG
(CHEMBL2377797)
Show SMILES COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C(Cc2ccc(NC(=O)C(O)=O)cc2)c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C33H31N3O8S/c1-42-26-15-9-23(10-16-26)20-36(21-24-11-17-27(43-2)18-12-24)45(40,41)30(32-35-28-5-3-4-6-29(28)44-32)19-22-7-13-25(14-8-22)34-31(37)33(38)39/h3-18,30H,19-21H2,1-2H3,(H,34,37)(H,38,39)
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1.40E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433168
PNG
(CHEMBL2377799)
Show SMILES CC(C)(C)c1ccc(CN(Cc2ccc(cc2)C(C)(C)C)S(=O)(=O)C(Cc2ccc(NC(=O)C(O)=O)cc2)c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C39H43N3O6S/c1-38(2,3)29-17-11-27(12-18-29)24-42(25-28-13-19-30(20-14-28)39(4,5)6)49(46,47)34(36-41-32-9-7-8-10-33(32)48-36)23-26-15-21-31(22-16-26)40-35(43)37(44)45/h7-22,34H,23-25H2,1-6H3,(H,40,43)(H,44,45)
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1.49E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433169
PNG
(CHEMBL2377798)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)Cc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C33H25F6N3O8S/c34-32(35,36)49-24-13-7-21(8-14-24)18-42(19-22-9-15-25(16-10-22)50-33(37,38)39)51(46,47)28(30-41-26-3-1-2-4-27(26)48-30)17-20-5-11-23(12-6-20)40-29(43)31(44)45/h1-16,28H,17-19H2,(H,40,43)(H,44,45)
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1.68E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433169
PNG
(CHEMBL2377798)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)Cc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C33H25F6N3O8S/c34-32(35,36)49-24-13-7-21(8-14-24)18-42(19-22-9-15-25(16-10-22)50-33(37,38)39)51(46,47)28(30-41-26-3-1-2-4-27(26)48-30)17-20-5-11-23(12-6-20)40-29(43)31(44)45/h1-16,28H,17-19H2,(H,40,43)(H,44,45)
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1.72E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433170
PNG
(CHEMBL2377797)
Show SMILES COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C(Cc2ccc(NC(=O)C(O)=O)cc2)c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C33H31N3O8S/c1-42-26-15-9-23(10-16-26)20-36(21-24-11-17-27(43-2)18-12-24)45(40,41)30(32-35-28-5-3-4-6-29(28)44-32)19-22-7-13-25(14-8-22)34-31(37)33(38)39/h3-18,30H,19-21H2,1-2H3,(H,34,37)(H,38,39)
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1.89E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433172
PNG
(CHEMBL2375446)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2cccc(c2)C(F)(F)F)Cc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C33H25F6N3O6S/c34-32(35,36)23-7-3-5-21(15-23)18-42(19-22-6-4-8-24(16-22)33(37,38)39)49(46,47)28(30-41-26-9-1-2-10-27(26)48-30)17-20-11-13-25(14-12-20)40-29(43)31(44)45/h1-16,28H,17-19H2,(H,40,43)(H,44,45)
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2.10E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433167
PNG
(CHEMBL2377800)
Show SMILES OC(=O)CN(CC(O)=O)S(=O)(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C21H19N3O10S/c25-17(26)10-24(11-18(27)28)35(32,33)16(20-23-14-3-1-2-4-15(14)34-20)9-12-5-7-13(8-6-12)22-19(29)21(30)31/h1-8,16H,9-11H2,(H,22,29)(H,25,26)(H,27,28)(H,30,31)
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2.20E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433165
PNG
(CHEMBL2377802)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H18F3N3O6S/c25-24(26,27)15-7-11-17(12-8-15)30-37(34,35)20(22-29-18-3-1-2-4-19(18)36-22)13-14-5-9-16(10-6-14)28-21(31)23(32)33/h1-12,20,30H,13H2,(H,28,31)(H,32,33)
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2.36E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433174
PNG
(CHEMBL2375441)
Show SMILES CCCCNS(=O)(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C21H23N3O6S/c1-2-3-12-22-31(28,29)18(20-24-16-6-4-5-7-17(16)30-20)13-14-8-10-15(11-9-14)23-19(25)21(26)27/h4-11,18,22H,2-3,12-13H2,1H3,(H,23,25)(H,26,27)
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3.34E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433182
PNG
(CHEMBL2375437)
Show SMILES OC(=O)C(=O)Nc1ccc(C[C@H](c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H18FN3O6S/c24-15-7-11-17(12-8-15)27-34(31,32)20(22-26-18-3-1-2-4-19(18)33-22)13-14-5-9-16(10-6-14)25-21(28)23(29)30/h1-12,20,27H,13H2,(H,25,28)(H,29,30)/t20-/m1/s1
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3.50E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433172
PNG
(CHEMBL2375446)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2cccc(c2)C(F)(F)F)Cc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C33H25F6N3O6S/c34-32(35,36)23-7-3-5-21(15-23)18-42(19-22-6-4-8-24(16-22)33(37,38)39)49(46,47)28(30-41-26-9-1-2-10-27(26)48-30)17-20-11-13-25(14-12-20)40-29(43)31(44)45/h1-16,28H,17-19H2,(H,40,43)(H,44,45)
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3.50E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433180
PNG
(CHEMBL2375442)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)NCCc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C25H22ClN3O6S/c26-18-9-5-16(6-10-18)13-14-27-36(33,34)22(24-29-20-3-1-2-4-21(20)35-24)15-17-7-11-19(12-8-17)28-23(30)25(31)32/h1-12,22,27H,13-15H2,(H,28,30)(H,31,32)
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4.10E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433166
PNG
(CHEMBL2377801)
Show SMILES Cc1ccc(NS(=O)(=O)C(Cc2ccc(NC(=O)C(O)=O)cc2)c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C24H21N3O6S/c1-15-6-10-18(11-7-15)27-34(31,32)21(23-26-19-4-2-3-5-20(19)33-23)14-16-8-12-17(13-9-16)25-22(28)24(29)30/h2-13,21,27H,14H2,1H3,(H,25,28)(H,29,30)
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6.20E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433162
PNG
(CHEMBL2377805)
Show SMILES CC(=O)NS(=O)(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C19H17N3O7S/c1-11(23)22-30(27,28)16(18-21-14-4-2-3-5-15(14)29-18)10-12-6-8-13(9-7-12)20-17(24)19(25)26/h2-9,16H,10H2,1H3,(H,20,24)(H,22,23)(H,25,26)
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6.30E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433183
PNG
(CHEMBL2375436)
Show SMILES OC(=O)COc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1O
Show InChI InChI=1S/C23H19FN2O7S/c24-15-6-8-16(9-7-15)26-34(30,31)21(23-25-17-3-1-2-4-19(17)33-23)12-14-5-10-20(18(27)11-14)32-13-22(28)29/h1-11,21,26-27H,12-13H2,(H,28,29)
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6.65E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433185
PNG
(CHEMBL2375434)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H19FN4O5S/c24-15-7-11-17(12-8-15)28-34(32,33)20(21-26-18-3-1-2-4-19(18)27-21)13-14-5-9-16(10-6-14)25-22(29)23(30)31/h1-12,20,28H,13H2,(H,25,29)(H,26,27)(H,30,31)
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6.75E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433164
PNG
(CHEMBL2377803)
Show SMILES COc1ccc(NS(=O)(=O)C(Cc2ccc(NC(=O)C(O)=O)cc2)c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C24H21N3O7S/c1-33-18-12-10-17(11-13-18)27-35(31,32)21(23-26-19-4-2-3-5-20(19)34-23)14-15-6-8-16(9-7-15)25-22(28)24(29)30/h2-13,21,27H,14H2,1H3,(H,25,28)(H,29,30)
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6.88E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433160
PNG
(CHEMBL2377807)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C24H18ClN3O7S/c25-16-9-7-15(8-10-16)21(29)28-36(33,34)20(23-27-18-3-1-2-4-19(18)35-23)13-14-5-11-17(12-6-14)26-22(30)24(31)32/h1-12,20H,13H2,(H,26,30)(H,28,29)(H,31,32)
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8.24E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433174
PNG
(CHEMBL2375441)
Show SMILES CCCCNS(=O)(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C21H23N3O6S/c1-2-3-12-22-31(28,29)18(20-24-16-6-4-5-7-17(16)30-20)13-14-8-10-15(11-9-14)23-19(25)21(26)27/h4-11,18,22H,2-3,12-13H2,1H3,(H,23,25)(H,26,27)
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8.24E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433162
PNG
(CHEMBL2377805)
Show SMILES CC(=O)NS(=O)(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C19H17N3O7S/c1-11(23)22-30(27,28)16(18-21-14-4-2-3-5-15(14)29-18)10-12-6-8-13(9-7-12)20-17(24)19(25)26/h2-9,16H,10H2,1H3,(H,20,24)(H,22,23)(H,25,26)
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8.65E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433163
PNG
(CHEMBL2377804)
Show SMILES CC(C)Oc1ccc(NS(=O)(=O)C(Cc2ccc(NC(=O)C(O)=O)cc2)c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C26H25N3O7S/c1-16(2)35-20-13-11-19(12-14-20)29-37(33,34)23(25-28-21-5-3-4-6-22(21)36-25)15-17-7-9-18(10-8-17)27-24(30)26(31)32/h3-14,16,23,29H,15H2,1-2H3,(H,27,30)(H,31,32)
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9.20E+4n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433163
PNG
(CHEMBL2377804)
Show SMILES CC(C)Oc1ccc(NS(=O)(=O)C(Cc2ccc(NC(=O)C(O)=O)cc2)c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C26H25N3O7S/c1-16(2)35-20-13-11-19(12-14-20)29-37(33,34)23(25-28-21-5-3-4-6-22(21)36-25)15-17-7-9-18(10-8-17)27-24(30)26(31)32/h3-14,16,23,29H,15H2,1-2H3,(H,27,30)(H,31,32)
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1.01E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433161
PNG
(CHEMBL2377806)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C24H19N3O7S/c28-21(16-6-2-1-3-7-16)27-35(32,33)20(23-26-18-8-4-5-9-19(18)34-23)14-15-10-12-17(13-11-15)25-22(29)24(30)31/h1-13,20H,14H2,(H,25,29)(H,27,28)(H,30,31)
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1.25E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433181
PNG
(CHEMBL2375438)
Show SMILES CN(c1ccc(F)cc1)S(=O)(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C24H21FN4O5S/c1-29(18-12-8-16(25)9-13-18)35(33,34)21(22-27-19-4-2-3-5-20(19)28-22)14-15-6-10-17(11-7-15)26-23(30)24(31)32/h2-13,21H,14H2,1H3,(H,26,30)(H,27,28)(H,31,32)
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1.25E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433164
PNG
(CHEMBL2377803)
Show SMILES COc1ccc(NS(=O)(=O)C(Cc2ccc(NC(=O)C(O)=O)cc2)c2nc3ccccc3o2)cc1
Show InChI InChI=1S/C24H21N3O7S/c1-33-18-12-10-17(11-13-18)27-35(31,32)21(23-26-19-4-2-3-5-20(19)34-23)14-15-6-8-16(9-7-15)25-22(28)24(29)30/h2-13,21,27H,14H2,1H3,(H,25,28)(H,29,30)
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1.34E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433175
PNG
(CHEMBL2375440)
Show SMILES CC(C)(C)NS(=O)(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C21H23N3O6S/c1-21(2,3)24-31(28,29)17(19-23-15-6-4-5-7-16(15)30-19)12-13-8-10-14(11-9-13)22-18(25)20(26)27/h4-11,17,24H,12H2,1-3H3,(H,22,25)(H,26,27)
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1.35E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433176
PNG
(CHEMBL2375439)
Show SMILES NS(=O)(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C17H15N3O6S/c18-27(24,25)14(16-20-12-3-1-2-4-13(12)26-16)9-10-5-7-11(8-6-10)19-15(21)17(22)23/h1-8,14H,9H2,(H,19,21)(H,22,23)(H2,18,24,25)
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1.37E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433186
PNG
(CHEMBL2375433)
Show SMILES OC(=O)COc1ccc(CC(c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1O
Show InChI InChI=1S/C23H20FN3O6S/c24-15-6-8-16(9-7-15)27-34(31,32)21(23-25-17-3-1-2-4-18(17)26-23)12-14-5-10-20(19(28)11-14)33-13-22(29)30/h1-11,21,27-28H,12-13H2,(H,25,26)(H,29,30)
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1.62E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433184
PNG
(CHEMBL2375435)
Show SMILES Oc1ccc(CC(c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1O
Show InChI InChI=1S/C21H18FN3O4S/c22-14-6-8-15(9-7-14)25-30(28,29)20(12-13-5-10-18(26)19(27)11-13)21-23-16-3-1-2-4-17(16)24-21/h1-11,20,25-27H,12H2,(H,23,24)
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2.12E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433175
PNG
(CHEMBL2375440)
Show SMILES CC(C)(C)NS(=O)(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C21H23N3O6S/c1-21(2,3)24-31(28,29)17(19-23-15-6-4-5-7-16(15)30-19)12-13-8-10-14(11-9-13)22-18(25)20(26)27/h4-11,17,24H,12H2,1-3H3,(H,22,25)(H,26,27)
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2.28E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433167
PNG
(CHEMBL2377800)
Show SMILES OC(=O)CN(CC(O)=O)S(=O)(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C21H19N3O10S/c25-17(26)10-24(11-18(27)28)35(32,33)16(20-23-14-3-1-2-4-15(14)34-20)9-12-5-7-13(8-6-12)22-19(29)21(30)31/h1-8,16H,9-11H2,(H,22,29)(H,25,26)(H,27,28)(H,30,31)
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2.35E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50433161
PNG
(CHEMBL2377806)
Show SMILES OC(=O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C24H19N3O7S/c28-21(16-6-2-1-3-7-16)27-35(32,33)20(23-26-18-8-4-5-9-19(18)34-23)14-15-10-12-17(13-11-15)25-22(29)24(30)31/h1-13,20H,14H2,(H,25,29)(H,27,28)(H,30,31)
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2.56E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin)


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433176
PNG
(CHEMBL2375439)
Show SMILES NS(=O)(=O)C(Cc1ccc(NC(=O)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C17H15N3O6S/c18-27(24,25)14(16-20-12-3-1-2-4-13(12)26-16)9-10-5-7-11(8-6-10)19-15(21)17(22)23/h1-8,14H,9H2,(H,19,21)(H,22,23)(H2,18,24,25)
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3.31E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50433187
PNG
(CHEMBL2375432)
Show SMILES OC(=O)c1ccc(CC(c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H18FN3O4S/c23-16-9-11-17(12-10-16)26-31(29,30)20(13-14-5-7-15(8-6-14)22(27)28)21-24-18-3-1-2-4-19(18)25-21/h1-12,20,26H,13H2,(H,24,25)(H,27,28)
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>5.00E+5n/an/an/an/an/an/an/an/a



Aurigene Discovery Technologies Limited

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis


Bioorg Med Chem Lett 23: 2579-84 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.109
BindingDB Entry DOI: 10.7270/Q2CJ8FV5
More data for this
Ligand-Target Pair
BRAF-MEK-ERK


(Homo sapiens (Human))
BDBM200424
PNG
(US9227969, 51 | US9629836, 51)
Show SMILES Cc1nc2cnc3cc(F)c(cc3c2n1[C@H]1CCN(C[C@@H]1F)C(=O)CO)-c1ccc(Oc2nccc(n2)C(F)(F)F)cc1Cl
Show InChI InChI=1S/C29H22ClF5N6O3/c1-14-38-23-11-37-22-10-20(31)17(9-18(22)27(23)41(14)24-5-7-40(12-21(24)32)26(43)13-42)16-3-2-15(8-19(16)30)44-28-36-6-4-25(39-28)29(33,34)35/h2-4,6,8-11,21,24,42H,5,7,12-13H2,1H3/t21-,24-/m0/s1
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US Patent
n/an/a 1n/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
A BRAF-MEK-ERK cascade assay is used to evaluate the effects of these compounds as inhibitors of the MAP kinase pathway. An enzymatic cascade assay i...


US Patent US9227969 (2016)


BindingDB Entry DOI: 10.7270/Q2W094RM
More data for this
Ligand-Target Pair
MEK1 (K97R)


(Homo sapiens (Human))
BDBM200424
PNG
(US9227969, 51 | US9629836, 51)
Show SMILES Cc1nc2cnc3cc(F)c(cc3c2n1[C@H]1CCN(C[C@@H]1F)C(=O)CO)-c1ccc(Oc2nccc(n2)C(F)(F)F)cc1Cl
Show InChI InChI=1S/C29H22ClF5N6O3/c1-14-38-23-11-37-22-10-20(31)17(9-18(22)27(23)41(14)24-5-7-40(12-21(24)32)26(43)13-42)16-3-2-15(8-19(16)30)44-28-36-6-4-25(39-28)29(33,34)35/h2-4,6,8-11,21,24,42H,5,7,12-13H2,1H3/t21-,24-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The radioactive filter binding assay is standardized using recombinant human activated BRAF (V599E) kinase (Cat No. 14-557) and kinase dead MEK1 (K97...


US Patent US9629836 (2017)


Article DOI: 10.1021/jm900007a
More data for this
Ligand-Target Pair
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