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Compile Data Set for Download or QSAR

Found 82 hits with Last Name = 'janowick' and Initial = 'da'   
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
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM50277545
PNG
(4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...)
Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11|
Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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0.300n/an/an/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells in presence of ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131550
PNG
((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O |r|
Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Aurora-A


(Mus musculus (mouse))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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7n/an/an/an/an/an/an/an/a



Takeda Pharmaceuticals International Co. , 40 Landsdowne Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells in presence of ATP


ACS Med Chem Lett 6: 630-4 (2015)


Article DOI: 10.1021/ml500409n
BindingDB Entry DOI: 10.7270/Q2WS8W1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM13976
PNG
(Aminobenzoic acid analog 5 | CHEMBL116605)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)
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18n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131550
PNG
((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O |r|
Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/m0/s1
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24n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131555
PNG
(2-(4-(2-acetamido-3-(4-(1-carboxy-N-(2-carboxyphen...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C33H35N3O11/c1-3-21-17-20(13-14-24(21)36(30(40)33(45)46)25-10-5-4-9-22(25)31(41)42)18-23(35-19(2)37)29(39)34-15-6-7-16-47-27-12-8-11-26(38)28(27)32(43)44/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,34,39)(H,35,37)(H,41,42)(H,43,44)(H,45,46)
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42n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM13976
PNG
(Aminobenzoic acid analog 5 | CHEMBL116605)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)
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65n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131555
PNG
(2-(4-(2-acetamido-3-(4-(1-carboxy-N-(2-carboxyphen...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C33H35N3O11/c1-3-21-17-20(13-14-24(21)36(30(40)33(45)46)25-10-5-4-9-22(25)31(41)42)18-23(35-19(2)37)29(39)34-15-6-7-16-47-27-12-8-11-26(38)28(27)32(43)44/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,34,39)(H,35,37)(H,41,42)(H,43,44)(H,45,46)
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73n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM15819
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O |r|
Show InChI InChI=1S/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24?/m0/s1
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76n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131545
PNG
((S)-2-(N-(4-(2-(allyloxycarbonylamino)-3-(4-(3-hyd...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OCC=C
Show InChI InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1
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120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131553
PNG
(2-[(4-{2-Acetylamino-2-[4-(3-hydroxy-2-nitro-pheno...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2[N+]([O-])=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C32H34N4O11/c1-3-21-17-20(13-14-24(21)35(30(40)32(43)44)25-10-5-4-9-22(25)31(41)42)18-23(34-19(2)37)29(39)33-15-6-7-16-47-27-12-8-11-26(38)28(27)36(45)46/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,33,39)(H,34,37)(H,41,42)(H,43,44)
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120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131553
PNG
(2-[(4-{2-Acetylamino-2-[4-(3-hydroxy-2-nitro-pheno...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2[N+]([O-])=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C32H34N4O11/c1-3-21-17-20(13-14-24(21)35(30(40)32(43)44)25-10-5-4-9-22(25)31(41)42)18-23(34-19(2)37)29(39)33-15-6-7-16-47-27-12-8-11-26(38)28(27)36(45)46/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,33,39)(H,34,37)(H,41,42)(H,43,44)
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130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13975
PNG
(2-({2-[(1E)-2-carbamoyleth-1-en-1-yl]-4-[(2S)-2-me...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(\C=C\C(N)=O)c1)NS(C)(=O)=O |r|
Show InChI InChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+/t20-/m0/s1
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160n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13975
PNG
(2-({2-[(1E)-2-carbamoyleth-1-en-1-yl]-4-[(2S)-2-me...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(\C=C\C(N)=O)c1)NS(C)(=O)=O |r|
Show InChI InChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+/t20-/m0/s1
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170n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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230n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131546
PNG
(2-[(4-{2-Acetylamino-2-[4-(3-hydroxy-2-methylcarba...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)NC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H38N4O10/c1-4-22-18-21(14-15-25(22)38(32(43)34(46)47)26-11-6-5-10-23(26)33(44)45)19-24(37-20(2)39)30(41)36-16-7-8-17-48-28-13-9-12-27(40)29(28)31(42)35-3/h5-6,9-15,18,24,40H,4,7-8,16-17,19H2,1-3H3,(H,35,42)(H,36,41)(H,37,39)(H,44,45)(H,46,47)
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370n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM15819
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O |r|
Show InChI InChI=1S/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24?/m0/s1
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380n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131544
PNG
(6-[4-(2-Acetylamino-3-{4-[(2-carboxy-phenyl)-oxaly...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(Br)c(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36BrN3O11/c1-4-21-17-20(11-13-25(21)38(31(42)33(45)46)26-10-6-5-9-22(26)32(43)44)18-24(37-19(2)39)30(41)36-15-7-8-16-49-27-14-12-23(35)29(40)28(27)34(47)48-3/h5-6,9-14,17,24,40H,4,7-8,15-16,18H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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390n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131545
PNG
((S)-2-(N-(4-(2-(allyloxycarbonylamino)-3-(4-(3-hyd...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OCC=C
Show InChI InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1
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470n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131548
PNG
(4-[4-(2-Acetylamino-3-{4-[(2-carboxy-phenyl)-oxaly...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(c(O)c2C(=O)OC)-c2ccccc2)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C40H41N3O11/c1-4-26-22-25(16-18-31(26)43(37(47)39(50)51)32-15-9-8-14-29(32)38(48)49)23-30(42-24(2)44)36(46)41-20-10-11-21-54-33-19-17-28(27-12-6-5-7-13-27)35(45)34(33)40(52)53-3/h5-9,12-19,22,30,45H,4,10-11,20-21,23H2,1-3H3,(H,41,46)(H,42,44)(H,48,49)(H,50,51)
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560n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131546
PNG
(2-[(4-{2-Acetylamino-2-[4-(3-hydroxy-2-methylcarba...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)NC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H38N4O10/c1-4-22-18-21(14-15-25(22)38(32(43)34(46)47)26-11-6-5-10-23(26)33(44)45)19-24(37-20(2)39)30(41)36-16-7-8-17-48-28-13-9-12-27(40)29(28)31(42)35-3/h5-6,9-15,18,24,40H,4,7-8,16-17,19H2,1-3H3,(H,35,42)(H,36,41)(H,37,39)(H,44,45)(H,46,47)
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830n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131548
PNG
(4-[4-(2-Acetylamino-3-{4-[(2-carboxy-phenyl)-oxaly...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(c(O)c2C(=O)OC)-c2ccccc2)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C40H41N3O11/c1-4-26-22-25(16-18-31(26)43(37(47)39(50)51)32-15-9-8-14-29(32)38(48)49)23-30(42-24(2)44)36(46)41-20-10-11-21-54-33-19-17-28(27-12-6-5-7-13-27)35(45)34(33)40(52)53-3/h5-9,12-19,22,30,45H,4,10-11,20-21,23H2,1-3H3,(H,41,46)(H,42,44)(H,48,49)(H,50,51)
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840n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131551
PNG
(2-carboxy(2-ethyl-4-{2-methylcarboxamido-2-[4-(2-m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccccc2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O10/c1-4-23-19-22(15-16-27(23)37(31(40)33(43)44)28-13-7-5-11-24(28)32(41)42)20-26(36-21(2)38)30(39)35-17-9-10-18-47-29-14-8-6-12-25(29)34(45)46-3/h5-8,11-16,19,26H,4,9-10,17-18,20H2,1-3H3,(H,35,39)(H,36,38)(H,41,42)(H,43,44)
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860n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13971
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O
Show InChI InChI=1S/C27H33N3O7/c1-4-6-9-14-28-24(32)21(29-17(3)31)16-18-12-13-22(19(5-2)15-18)30(25(33)27(36)37)23-11-8-7-10-20(23)26(34)35/h7-8,10-13,15,21H,4-6,9,14,16H2,1-3H3,(H,28,32)(H,29,31)(H,34,35)(H,36,37)
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900n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13953
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c2ccccc12)NC(C)=O
Show InChI InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)
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1.10E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13953
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c2ccccc12)NC(C)=O
Show InChI InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)
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1.10E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13971
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O
Show InChI InChI=1S/C27H33N3O7/c1-4-6-9-14-28-24(32)21(29-17(3)31)16-18-12-13-22(19(5-2)15-18)30(25(33)27(36)37)23-11-8-7-10-20(23)26(34)35/h7-8,10-13,15,21H,4-6,9,14,16H2,1-3H3,(H,28,32)(H,29,31)(H,34,35)(H,36,37)
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1.20E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13972
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(c1)C(C)C)NC(C)=O
Show InChI InChI=1S/C28H35N3O7/c1-5-6-9-14-29-25(33)22(30-18(4)32)16-19-12-13-24(21(15-19)17(2)3)31(26(34)28(37)38)23-11-8-7-10-20(23)27(35)36/h7-8,10-13,15,17,22H,5-6,9,14,16H2,1-4H3,(H,29,33)(H,30,32)(H,35,36)(H,37,38)
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1.20E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13972
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(c1)C(C)C)NC(C)=O
Show InChI InChI=1S/C28H35N3O7/c1-5-6-9-14-29-25(33)22(30-18(4)32)16-19-12-13-24(21(15-19)17(2)3)31(26(34)28(37)38)23-11-8-7-10-20(23)27(35)36/h7-8,10-13,15,17,22H,5-6,9,14,16H2,1-4H3,(H,29,33)(H,30,32)(H,35,36)(H,37,38)
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1.20E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13973
PNG
(2-({4-[2-acetamido-2-(pentylcarbamoyl)ethyl]-2-(2-...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CCO)c1)NC(C)=O
Show InChI InChI=1S/C27H33N3O8/c1-3-4-7-13-28-24(33)21(29-17(2)32)16-18-10-11-22(19(15-18)12-14-31)30(25(34)27(37)38)23-9-6-5-8-20(23)26(35)36/h5-6,8-11,15,21,31H,3-4,7,12-14,16H2,1-2H3,(H,28,33)(H,29,32)(H,35,36)(H,37,38)
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1.50E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13973
PNG
(2-({4-[2-acetamido-2-(pentylcarbamoyl)ethyl]-2-(2-...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CCO)c1)NC(C)=O
Show InChI InChI=1S/C27H33N3O8/c1-3-4-7-13-28-24(33)21(29-17(2)32)16-18-10-11-22(19(15-18)12-14-31)30(25(34)27(37)38)23-9-6-5-8-20(23)26(35)36/h5-6,8-11,15,21,31H,3-4,7,12-14,16H2,1-2H3,(H,28,33)(H,29,32)(H,35,36)(H,37,38)
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1.50E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131551
PNG
(2-carboxy(2-ethyl-4-{2-methylcarboxamido-2-[4-(2-m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccccc2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O10/c1-4-23-19-22(15-16-27(23)37(31(40)33(43)44)28-13-7-5-11-24(28)32(41)42)20-26(36-21(2)38)30(39)35-17-9-10-18-47-29-14-8-6-12-25(29)34(45)46-3/h5-8,11-16,19,26H,4,9-10,17-18,20H2,1-3H3,(H,35,39)(H,36,38)(H,41,42)(H,43,44)
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1.60E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13974
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-(pentyl...)
Show SMILES CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(c1)N1CCCCC1)NC(C)=O
Show InChI InChI=1S/C30H38N4O7/c1-3-4-8-15-31-27(36)23(32-20(2)35)18-21-13-14-25(26(19-21)33-16-9-5-10-17-33)34(28(37)30(40)41)24-12-7-6-11-22(24)29(38)39/h6-7,11-14,19,23H,3-5,8-10,15-18H2,1-2H3,(H,31,36)(H,32,35)(H,38,39)(H,40,41)
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2.00E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50131544
PNG
(6-[4-(2-Acetylamino-3-{4-[(2-carboxy-phenyl)-oxaly...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(Br)c(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36BrN3O11/c1-4-21-17-20(11-13-25(21)38(31(42)33(45)46)26-10-6-5-9-22(26)32(43)44)18-24(37-19(2)39)30(41)36-15-7-8-16-49-27-14-12-23(35)29(40)28(27)34(47)48-3/h5-6,9-14,17,24,40H,4,7-8,15-16,18H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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2.60E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against T cell protein tyrosine phosphatase


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Leukocyte common antigen


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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>3.00E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against CD45 tyrosine phosphatase was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
calcineurin


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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>3.00E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against (calcineurin) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Cdc25C


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25 degree C (Cdc25 C) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase F (LAR)


(Homo sapiens (Human))
BDBM50131547
PNG
(2-(N-(4-(2-acetamido-3-(4-(5-chloro-3-hydroxy-2-(m...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H36ClN3O11/c1-4-21-15-20(11-12-25(21)38(31(42)33(45)46)26-10-6-5-9-23(26)32(43)44)16-24(37-19(2)39)30(41)36-13-7-8-14-49-28-18-22(35)17-27(40)29(28)34(47)48-3/h5-6,9-12,15,17-18,24,40H,4,7-8,13-14,16H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
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>3.00E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against SH-domain containing phosphotyrosine phosphatase-2 (Tyrosine phosphatase SHP2) was determined


J Med Chem 46: 3437-40 (2003)


Article DOI: 10.1021/jm034088d
BindingDB Entry DOI: 10.7270/Q2WW7H1Z
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13969
PNG
(2-({4-[(2S)-2-methanesulfonamido-2-(pentylcarbamoy...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NS(C)(=O)=O |r|
Show InChI InChI=1S/C24H29N3O8S/c1-3-4-7-14-25-21(28)19(26-36(2,34)35)15-16-10-12-17(13-11-16)27(22(29)24(32)33)20-9-6-5-8-18(20)23(30)31/h5-6,8-13,19,26H,3-4,7,14-15H2,1-2H3,(H,25,28)(H,30,31)(H,32,33)/t19-/m0/s1
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9.10E+3 -28.5n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13968
PNG
(2-({4-[(2S)-2-acetamido-2-(pentylcarbamoyl)ethyl]p...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(C)=O |r|
Show InChI InChI=1S/C25H29N3O7/c1-3-4-7-14-26-22(30)20(27-16(2)29)15-17-10-12-18(13-11-17)28(23(31)25(34)35)21-9-6-5-8-19(21)24(32)33/h5-6,8-13,20H,3-4,7,14-15H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)(H,34,35)/t20-/m0/s1
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9.80E+3 -28.3n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13968
PNG
(2-({4-[(2S)-2-acetamido-2-(pentylcarbamoyl)ethyl]p...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(C)=O |r|
Show InChI InChI=1S/C25H29N3O7/c1-3-4-7-14-26-22(30)20(27-16(2)29)15-17-10-12-18(13-11-17)28(23(31)25(34)35)21-9-6-5-8-19(21)24(32)33/h5-6,8-13,20H,3-4,7,14-15H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)(H,34,35)/t20-/m0/s1
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1.09E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13964
PNG
(2-({2-[(1E)-2-carbamoyleth-1-en-1-yl]phenyl}amidof...)
Show SMILES NC(=O)\C=C\c1ccccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C18H14N2O6/c19-15(21)10-9-11-5-1-3-7-13(11)20(16(22)18(25)26)14-8-4-2-6-12(14)17(23)24/h1-10H,(H2,19,21)(H,23,24)(H,25,26)/b10-9+
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1.10E+4 -28.0n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13966
PNG
(2-({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(pe...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C28H35N3O8/c1-5-6-9-16-29-23(32)21(30-27(38)39-28(2,3)4)17-18-12-14-19(15-13-18)31(24(33)26(36)37)22-11-8-7-10-20(22)25(34)35/h7-8,10-15,21H,5-6,9,16-17H2,1-4H3,(H,29,32)(H,30,38)(H,34,35)(H,36,37)/t21-/m0/s1
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1.30E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13965
PNG
(2-[Oxalyl(2-piperidin-1-ylphenyl)amino]benzoic Aci...)
Show SMILES OC(=O)C(=O)N(c1ccccc1N1CCCCC1)c1ccccc1C(O)=O
Show InChI InChI=1S/C20H20N2O5/c23-18(20(26)27)22(15-9-3-2-8-14(15)19(24)25)17-11-5-4-10-16(17)21-12-6-1-7-13-21/h2-5,8-11H,1,6-7,12-13H2,(H,24,25)(H,26,27)
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1.40E+4 -27.4n/a 1.30E+4n/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13963
PNG
(2-{[2-(2-Hydroxyethyl)phenyl]oxalylamino}benzoic A...)
Show SMILES OCCc1ccccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C17H15NO6/c19-10-9-11-5-1-3-7-13(11)18(15(20)17(23)24)14-8-4-2-6-12(14)16(21)22/h1-8,19H,9-10H2,(H,21,22)(H,23,24)
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1.70E+4 -26.9n/a 3.50E+4n/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13958
PNG
(2-[(7-Hydroxynaphthalen-1-yl)oxalylamino]benzoic A...)
Show SMILES OC(=O)C(=O)N(c1ccccc1C(O)=O)c1cccc2ccc(O)cc12
Show InChI InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)
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1.70E+4 -26.9n/a 8.00E+3n/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13966
PNG
(2-({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(pe...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C28H35N3O8/c1-5-6-9-16-29-23(32)21(30-27(38)39-28(2,3)4)17-18-12-14-19(15-13-18)31(24(33)26(36)37)22-11-8-7-10-20(22)25(34)35/h7-8,10-15,21H,5-6,9,16-17H2,1-4H3,(H,29,32)(H,30,38)(H,34,35)(H,36,37)/t21-/m0/s1
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1.73E+4 -26.9n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13962
PNG
(2-[(2-Benzylphenyl)oxalylamino]benzoic Acid | 2-[(...)
Show SMILES OC(=O)C(=O)N(c1ccccc1Cc1ccccc1)c1ccccc1C(O)=O
Show InChI InChI=1S/C22H17NO5/c24-20(22(27)28)23(19-13-7-5-11-17(19)21(25)26)18-12-6-4-10-16(18)14-15-8-2-1-3-9-15/h1-13H,14H2,(H,25,26)(H,27,28)
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2.40E+4 -26.1n/a 3.50E+4n/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM13952
PNG
(2-(Naphthalen-1-yloxalylamino)benzoic Acid | 2-(na...)
Show SMILES OC(=O)C(=O)N(c1ccccc1C(O)=O)c1cccc2ccccc12
Show InChI InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
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2.40E+4 -26.1n/a 2.60E+4n/an/an/a7.522



Abbott Laboratories



Assay Description
The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...


J Med Chem 46: 2093-103 (2003)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q26H4FPH
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Ligand-Target Pair
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3D Structure (crystal)
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