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15 molecules are shown

Wt: 511.5
BDBM13971
Wt: 541.5
BDBM15809
Wt: 644.7
BDBM15810
Wt: 687.7
BDBM15811
Wt: 688.7
BDBM15812
Wt: 680.7
BDBM15813
Wt: 654.7
BDBM15814
Wt: 669.6
BDBM15815
Wt: 669.7
BDBM15816
Wt: 654.7
BDBM15817
Wt: 686.7
BDBM15818
Wt: 672.7
BDBM15819
Wt: 704.7
BDBM15820
Wt: 686.7
BDBM15821
Wt: 672.7
BDBM15822

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 43 hits for monomerid = 13971,15809,15810,15811,15812,15813,15814,15815,15816,15817,15818,15819,15820,15821,15822   
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


(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
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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63n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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 (PTP1B)


(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
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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76 -9.61n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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77n/an/an/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against Protein-tyrosine phosphatase 1B


J Med Chem 47: 4142-6 (2004)


Article DOI: 10.1021/jm030629n
BindingDB Entry DOI: 10.7270/Q2571BGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM15817
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O)C(O)=O
Show InChI InChI=1S/C33H42N4O10/c1-4-6-12-24(32(44)45)36-28(39)14-9-10-17-34-29(40)25(35-20(3)38)19-21-15-16-26(22(5-2)18-21)37(30(41)33(46)47)27-13-8-7-11-23(27)31(42)43/h7-8,11,13,15-16,18,24-25H,4-6,9-10,12,14,17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
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100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15817
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O)C(O)=O
Show InChI InChI=1S/C33H42N4O10/c1-4-6-12-24(32(44)45)36-28(39)14-9-10-17-34-29(40)25(35-20(3)38)19-21-15-16-26(22(5-2)18-21)37(30(41)33(46)47)27-13-8-7-11-23(27)31(42)43/h7-8,11,13,15-16,18,24-25H,4-6,9-10,12,14,17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
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120 -9.34n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM15812
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](Cc2ccccc2)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C36H40N4O10/c1-3-25-19-24(16-17-29(25)40(33(44)36(49)50)30-14-8-7-13-26(30)34(45)46)21-27(38-22(2)41)32(43)37-18-10-9-15-31(42)39-28(35(47)48)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H,37,43)(H,38,41)(H,39,42)(H,45,46)(H,47,48)(H,49,50)/t27?,28-/m0/s1
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126n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM15818
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCSCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O)C(O)=O
Show InChI InChI=1S/C33H42N4O10S/c1-4-22-18-21(13-14-26(22)37(30(41)33(46)47)27-11-7-6-10-23(27)31(42)43)19-25(35-20(3)38)29(40)34-16-9-8-12-28(39)36-24(32(44)45)15-17-48-5-2/h6-7,10-11,13-14,18,24-25H,4-5,8-9,12,15-17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
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126n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15818
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCSCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O)C(O)=O
Show InChI InChI=1S/C33H42N4O10S/c1-4-22-18-21(13-14-26(22)37(30(41)33(46)47)27-11-7-6-10-23(27)31(42)43)19-25(35-20(3)38)29(40)34-16-9-8-12-28(39)36-24(32(44)45)15-17-48-5-2/h6-7,10-11,13-14,18,24-25H,4-5,8-9,12,15-17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
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130 -9.29n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15812
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](Cc2ccccc2)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C36H40N4O10/c1-3-25-19-24(16-17-29(25)40(33(44)36(49)50)30-14-8-7-13-26(30)34(45)46)21-27(38-22(2)41)32(43)37-18-10-9-15-31(42)39-28(35(47)48)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H,37,43)(H,38,41)(H,39,42)(H,45,46)(H,47,48)(H,49,50)/t27?,28-/m0/s1
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140 -9.25n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15812
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](Cc2ccccc2)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C36H40N4O10/c1-3-25-19-24(16-17-29(25)40(33(44)36(49)50)30-14-8-7-13-26(30)34(45)46)21-27(38-22(2)41)32(43)37-18-10-9-15-31(42)39-28(35(47)48)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H,37,43)(H,38,41)(H,39,42)(H,45,46)(H,47,48)(H,49,50)/t27?,28-/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM15815
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](CCC(N)=O)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C32H39N5O11/c1-3-20-16-19(11-13-24(20)37(29(42)32(47)48)25-9-5-4-8-21(25)30(43)44)17-23(35-18(2)38)28(41)34-15-7-6-10-27(40)36-22(31(45)46)12-14-26(33)39/h4-5,8-9,11,13,16,22-23H,3,6-7,10,12,14-15,17H2,1-2H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,40)(H,43,44)(H,45,46)(H,47,48)/t22-,23?/m0/s1
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200n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15817
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O)C(O)=O
Show InChI InChI=1S/C33H42N4O10/c1-4-6-12-24(32(44)45)36-28(39)14-9-10-17-34-29(40)25(35-20(3)38)19-21-15-16-26(22(5-2)18-21)37(30(41)33(46)47)27-13-8-7-11-23(27)31(42)43/h7-8,11,13,15-16,18,24-25H,4-6,9-10,12,14,17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
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240n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15813
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(S)-...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](C2CCCCC2)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C35H44N4O10/c1-3-23-19-22(16-17-27(23)39(32(43)35(48)49)28-14-8-7-13-25(28)33(44)45)20-26(37-21(2)40)31(42)36-18-10-9-15-29(41)38-30(34(46)47)24-11-5-4-6-12-24/h7-8,13-14,16-17,19,24,26,30H,3-6,9-12,15,18,20H2,1-2H3,(H,36,42)(H,37,40)(H,38,41)(H,44,45)(H,46,47)(H,48,49)/t26?,30-/m0/s1
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250 -8.91n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15815
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](CCC(N)=O)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C32H39N5O11/c1-3-20-16-19(11-13-24(20)37(29(42)32(47)48)25-9-5-4-8-21(25)30(43)44)17-23(35-18(2)38)28(41)34-15-7-6-10-27(40)36-22(31(45)46)12-14-26(33)39/h4-5,8-9,11,13,16,22-23H,3,6-7,10,12,14-15,17H2,1-2H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,40)(H,43,44)(H,45,46)(H,47,48)/t22-,23?/m0/s1
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270n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15813
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(S)-...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](C2CCCCC2)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C35H44N4O10/c1-3-23-19-22(16-17-27(23)39(32(43)35(48)49)28-14-8-7-13-25(28)33(44)45)20-26(37-21(2)40)31(42)36-18-10-9-15-29(41)38-30(34(46)47)24-11-5-4-6-12-24/h7-8,13-14,16-17,19,24,26,30H,3-6,9-12,15,18,20H2,1-2H3,(H,36,42)(H,37,40)(H,38,41)(H,44,45)(H,46,47)(H,48,49)/t26?,30-/m0/s1
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290n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15815
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](CCC(N)=O)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C32H39N5O11/c1-3-20-16-19(11-13-24(20)37(29(42)32(47)48)25-9-5-4-8-21(25)30(43)44)17-23(35-18(2)38)28(41)34-15-7-6-10-27(40)36-22(31(45)46)12-14-26(33)39/h4-5,8-9,11,13,16,22-23H,3,6-7,10,12,14-15,17H2,1-2H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,40)(H,43,44)(H,45,46)(H,47,48)/t22-,23?/m0/s1
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330 -8.75n/an/an/an/an/a7.522



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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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15820
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](CCS(C)(=O)=O)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C32H40N4O12S/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)14-16-49(3,47)48/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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370n/an/an/an/an/an/an/an/a



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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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(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
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



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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
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
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



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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))
BDBM15820
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](CCS(C)(=O)=O)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C32H40N4O12S/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)14-16-49(3,47)48/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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398n/an/an/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15814
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCC(C)[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O)C(O)=O
Show InChI InChI=1S/C33H42N4O10/c1-5-19(3)28(32(44)45)36-27(39)13-9-10-16-34-29(40)24(35-20(4)38)18-21-14-15-25(22(6-2)17-21)37(30(41)33(46)47)26-12-8-7-11-23(26)31(42)43/h7-8,11-12,14-15,17,19,24,28H,5-6,9-10,13,16,18H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t19?,24?,28-/m0/s1
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400n/an/an/an/an/an/an/an/a



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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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15814
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCC(C)[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O)C(O)=O
Show InChI InChI=1S/C33H42N4O10/c1-5-19(3)28(32(44)45)36-27(39)13-9-10-16-34-29(40)24(35-20(4)38)18-21-14-15-25(22(6-2)17-21)37(30(41)33(46)47)26-12-8-7-11-23(26)31(42)43/h7-8,11-12,14-15,17,19,24,28H,5-6,9-10,13,16,18H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t19?,24?,28-/m0/s1
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430 -8.59n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15820
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](CCS(C)(=O)=O)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C32H40N4O12S/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)14-16-49(3,47)48/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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470 -8.54n/an/an/an/an/a7.522



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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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15818
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1S)...)
Show SMILES CCSCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(CC)c1)NC(C)=O)C(O)=O
Show InChI InChI=1S/C33H42N4O10S/c1-4-22-18-21(13-14-26(22)37(30(41)33(46)47)27-11-7-6-10-23(27)31(42)43)19-25(35-20(3)38)29(40)34-16-9-8-12-28(39)36-24(32(44)45)15-17-48-5-2/h6-7,10-11,13-14,18,24-25H,4-5,8-9,12,15-17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
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510n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15821
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-acetamido-...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C33H42N4O10S/c1-5-22-18-21(13-14-26(22)37(30(41)32(44)45)27-11-7-6-10-23(27)31(42)43)19-25(35-20(2)38)29(40)34-16-9-8-12-28(39)36-24(15-17-48-4)33(46)47-3/h6-7,10-11,13-14,18,24-25H,5,8-9,12,15-17,19H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)/t24-,25?/m0/s1
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540 -8.46n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15821
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-acetamido-...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C33H42N4O10S/c1-5-22-18-21(13-14-26(22)37(30(41)32(44)45)27-11-7-6-10-23(27)31(42)43)19-25(35-20(2)38)29(40)34-16-9-8-12-28(39)36-24(15-17-48-4)33(46)47-3/h6-7,10-11,13-14,18,24-25H,5,8-9,12,15-17,19H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)/t24-,25?/m0/s1
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670n/an/an/an/an/an/an/an/a



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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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15811
PNG
(2-({4-[2-({4-[(1-carbamoyl-2-phenylethyl)carbamoyl...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2ccccc2)C(N)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C36H41N5O9/c1-3-25-19-24(16-17-29(25)41(34(46)36(49)50)30-14-8-7-13-26(30)35(47)48)21-28(39-22(2)42)33(45)38-18-10-9-15-31(43)40-27(32(37)44)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H2,37,44)(H,38,45)(H,39,42)(H,40,43)(H,47,48)(H,49,50)
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700n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15816
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](CCCCN)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C33H43N5O10/c1-3-22-18-21(14-15-26(22)38(30(42)33(47)48)27-12-5-4-10-23(27)31(43)44)19-25(36-20(2)39)29(41)35-17-9-7-13-28(40)37-24(32(45)46)11-6-8-16-34/h4-5,10,12,14-15,18,24-25H,3,6-9,11,13,16-17,19,34H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)(H,43,44)(H,45,46)(H,47,48)/t24-,25?/m0/s1
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710 -8.30n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15816
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](CCCCN)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C33H43N5O10/c1-3-22-18-21(14-15-26(22)38(30(42)33(47)48)27-12-5-4-10-23(27)31(43)44)19-25(36-20(2)39)29(41)35-17-9-7-13-28(40)37-24(32(45)46)11-6-8-16-34/h4-5,10,12,14-15,18,24-25H,3,6-9,11,13,16-17,19,34H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)(H,43,44)(H,45,46)(H,47,48)/t24-,25?/m0/s1
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820n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
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
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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM15816
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](CCCCN)C(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C33H43N5O10/c1-3-22-18-21(14-15-26(22)38(30(42)33(47)48)27-12-5-4-10-23(27)31(43)44)19-25(36-20(2)39)29(41)35-17-9-7-13-28(40)37-24(32(45)46)11-6-8-16-34/h4-5,10,12,14-15,18,24-25H,3,6-9,11,13,16-17,19,34H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)(H,43,44)(H,45,46)(H,47,48)/t24-,25?/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15822
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1R)...)
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
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?/m1/s1
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1.00E+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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
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+3 -7.99n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(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



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Protein-tyrosine phosphatase 1B


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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))
BDBM15811
PNG
(2-({4-[2-({4-[(1-carbamoyl-2-phenylethyl)carbamoyl...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(Cc2ccccc2)C(N)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C36H41N5O9/c1-3-25-19-24(16-17-29(25)41(34(46)36(49)50)30-14-8-7-13-26(30)35(47)48)21-28(39-22(2)42)33(45)38-18-10-9-15-31(43)40-27(32(37)44)20-23-11-5-4-6-12-23/h4-8,11-14,16-17,19,27-28H,3,9-10,15,18,20-21H2,1-2H3,(H2,37,44)(H,38,45)(H,39,42)(H,40,43)(H,47,48)(H,49,50)
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1.30E+3 -7.94n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15810
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-({4-[(2...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NCCc2ccccc2)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C35H40N4O8/c1-3-26-21-25(16-17-29(26)39(33(43)35(46)47)30-14-8-7-13-27(30)34(44)45)22-28(38-23(2)40)32(42)37-19-10-9-15-31(41)36-20-18-24-11-5-4-6-12-24/h4-8,11-14,16-17,21,28H,3,9-10,15,18-20,22H2,1-2H3,(H,36,41)(H,37,42)(H,38,40)(H,44,45)(H,46,47)
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1.40E+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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15822
PNG
(1:1 mixture of diastereomers | 2-[(4-{2-[(4-{[(1R)...)
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
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?/m1/s1
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1.70E+3 -7.79n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM15809
PNG
(1:1 racemic mixture | 2-[(4-{2-[(4-carboxybutyl)ca...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C27H31N3O9/c1-3-18-14-17(15-20(29-16(2)31)24(34)28-13-7-6-10-23(32)33)11-12-21(18)30(25(35)27(38)39)22-9-5-4-8-19(22)26(36)37/h4-5,8-9,11-12,14,20H,3,6-7,10,13,15H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)(H,36,37)(H,38,39)
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2.20E+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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15809
PNG
(1:1 racemic mixture | 2-[(4-{2-[(4-carboxybutyl)ca...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(O)=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C27H31N3O9/c1-3-18-14-17(15-20(29-16(2)31)24(34)28-13-7-6-10-23(32)33)11-12-21(18)30(25(35)27(38)39)22-9-5-4-8-19(22)26(36)37/h4-5,8-9,11-12,14,20H,3,6-7,10,13,15H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)(H,36,37)(H,38,39)
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2.50E+3 -7.56n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM15810
PNG
(1:1 racemic mixture | 2-({4-[2-acetamido-2-({4-[(2...)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NCCc2ccccc2)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C35H40N4O8/c1-3-26-21-25(16-17-29(26)39(33(43)35(46)47)30-14-8-7-13-27(30)34(44)45)22-28(38-23(2)40)32(42)37-19-10-9-15-31(41)36-20-18-24-11-5-4-6-12-24/h4-8,11-14,16-17,21,28H,3,9-10,15,18-20,22H2,1-2H3,(H,36,41)(H,37,42)(H,38,40)(H,44,45)(H,46,47)
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3.40E+3 -7.38n/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...


Bioorg Med Chem Lett 13: 1887-90 (2003)


Article DOI: 10.1016/S0960-894X(03)00302-0
BindingDB Entry DOI: 10.7270/Q29S1P91
More data for this
Ligand-Target Pair
3D
3D Structure (docked)