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Compile Data Set for Download or QSAR

Found 3696 hits Enz. Inhib. hit(s) with Target = 'Protein tyrosine phosphatase 1B (PTP1B)'   
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))
BDBM48319
PNG
(4-amino-2-hydroxy-benzoic acid | 4-amino-2-hydroxy...)
Show SMILES Nc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
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n/an/an/a 1.20E+3n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant of the compound against protein tyrosine phosphatase PTB1B receptor was determined


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50098803
PNG
(CHEMBL3329937)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(C)(C)C)[C@@H](C)CC)C(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1[C@@H](CSC1(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C70H110N18O20S/c1-14-35(3)51(62(102)83-53(37(5)89)61(101)74-31-48(91)88-46(32-109-70(88,12)13)60(100)79-42(26-38-29-72-33-75-38)57(97)77-40(20-22-49(92)93)56(96)78-41(67(107)108)21-23-50(94)95)81-65(105)55(69(9,10)11)85-63(103)52(36(4)15-2)82-64(104)54(68(6,7)8)84-59(99)45-19-17-25-87(45)66(106)43(27-39-30-73-34-76-39)80-58(98)44-18-16-24-86(44)47(90)28-71/h29-30,33-37,40-46,51-55,89H,14-28,31-32,71H2,1-13H3,(H,72,75)(H,73,76)(H,74,101)(H,77,97)(H,78,96)(H,79,100)(H,80,98)(H,81,105)(H,82,104)(H,83,102)(H,84,99)(H,85,103)(H,92,93)(H,94,95)(H,107,108)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,51-,52-,53-,54+,55+/m0/s1
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n/an/an/a 9.00E+3n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to PTP1B (unknown origin)


J Med Chem 57: 7792-7 (2014)


Article DOI: 10.1021/jm500743t
BindingDB Entry DOI: 10.7270/Q21G0P1G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(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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n/an/an/a 2.60E+4n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant 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 (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13951
PNG
(2-[(2,3-Dimethylphenyl)oxalylamino]benzoic acid | ...)
Show SMILES Cc1cccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C17H15NO5/c1-10-6-5-9-13(11(10)2)18(15(19)17(22)23)14-8-4-3-7-12(14)16(20)21/h3-9H,1-2H3,(H,20,21)(H,22,23)
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n/an/an/a 1.00E+5n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant 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


(Homo sapiens (human))
BDBM50133281
PNG
(5-(4-Bromo-phenyl)-isoxazole-3-carboxylic acid | C...)
Show SMILES OC(=O)c1cc(on1)-c1ccc(Br)cc1
Show InChI InChI=1S/C10H6BrNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
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n/an/an/a 8.00E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant of the compound against Protein-tyrosine phosphatase 1B receptor was determined


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50133281
PNG
(5-(4-Bromo-phenyl)-isoxazole-3-carboxylic acid | C...)
Show SMILES OC(=O)c1cc(on1)-c1ccc(Br)cc1
Show InChI InChI=1S/C10H6BrNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
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n/an/an/a 8.00E+5n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant 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


(Homo sapiens (human))
BDBM50131549
PNG
(4-Amino-3-bromo-5-cyano-2-hydroxy-benzoic acid | C...)
Show SMILES Nc1c(Br)c(O)c(cc1C#N)C(O)=O
Show InChI InChI=1S/C8H5BrN2O3/c9-5-6(11)3(2-10)1-4(7(5)12)8(13)14/h1,12H,11H2,(H,13,14)
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n/an/an/a 9.10E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Protein-tyrosine phosphatase 1B (PTP 1B) site 2 Ligands were identified using [13C]-labeled protein and their Dissociation Constants were 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))
BDBM50149218
PNG
(Benzo[b]thiophene-2-carboxylic acid | CHEMBL312607)
Show SMILES OC(=O)c1cc2ccccc2s1
Show InChI InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
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n/an/an/a>1.00E+6n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant 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
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM48319
PNG
(4-amino-2-hydroxy-benzoic acid | 4-amino-2-hydroxy...)
Show SMILES Nc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
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n/an/an/a 1.20E+6n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant 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
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM48319
PNG
(4-amino-2-hydroxy-benzoic acid | 4-amino-2-hydroxy...)
Show SMILES Nc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
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n/an/an/a 1.20E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Protein-tyrosine phosphatase 1B (PTP 1B) site 2 Ligands were identified using [13C]-labeled protein and their Dissociation Constants were 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))
BDBM50327036
PNG
((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Show SMILES O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
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n/an/an/a 1.50E+6n/an/an/an/an/a



Washington College



Assay Description
NMR chemical shift perturbations of PTP1B resonances due to binding of CHA and CGA were monitored by acquiring a series of 1H−15N TROSY spectra...


Biochemistry 56: 96-106 (2017)


Article DOI: 10.1021/acs.biochem.6b01025
BindingDB Entry DOI: 10.7270/Q2JW8CQJ
More data for this
Ligand-Target Pair
Protein tyrosine phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM50076273
PNG
((2R,3R)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
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n/an/an/a 1.60E+6n/an/an/an/an/a



Washington College



Assay Description
NMR chemical shift perturbations of PTP1B resonances due to binding of CHA and CGA were monitored by acquiring a series of 1H−15N TROSY spectra...


Biochemistry 56: 96-106 (2017)


Article DOI: 10.1021/acs.biochem.6b01025
BindingDB Entry DOI: 10.7270/Q2JW8CQJ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50131554
PNG
(5-Hydroxy-6,8-dimethyl-quinoline-2-carboxylic acid...)
Show SMILES Cc1cc(C)c2nc(ccc2c1O)C(O)=O
Show InChI InChI=1S/C12H11NO3/c1-6-5-7(2)11(14)8-3-4-9(12(15)16)13-10(6)8/h3-5,14H,1-2H3,(H,15,16)
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n/an/an/a 1.56E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Protein-tyrosine phosphatase 1B (PTP 1B) site 2 Ligands were identified using [13C]-labeled protein and their Dissociation Constants were 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))
BDBM50219599
PNG
(5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phen...)
Show SMILES OC(=O)COc1c(Cl)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C25H25ClN2O7S2/c26-21-22(35-14-20(29)30)24(25(31)32)36-23(21)17-7-4-8-19(13-17)27-18-9-11-28(12-10-18)37(33,34)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,29,30)(H,31,32)
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0.680n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219588
PNG
(4-bromo-3-(carboxymethoxy)-5-(3-{[1-({2-[(methylsu...)
Show SMILES CS(=O)(=O)Nc1ccccc1CS(=O)(=O)N1CCC(CC1)Nc1cccc(c1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C26H28BrN3O9S3/c1-41(35,36)29-20-8-3-2-5-17(20)15-42(37,38)30-11-9-18(10-12-30)28-19-7-4-6-16(13-19)24-22(27)23(39-14-21(31)32)25(40-24)26(33)34/h2-8,13,18,28-29H,9-12,14-15H2,1H3,(H,31,32)(H,33,34)
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1n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13469
PNG
(({4-[(2S)-2-carbamoyl-2-[(2S)-2-(1-{4-[difluoro(ph...)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C28H29F4N3O9P2/c29-27(30,45(39,40)41)20-10-6-18(7-11-20)14-22(25(33)37)35-26(38)23(15-17-4-2-1-3-5-17)34-24(36)16-19-8-12-21(13-9-19)28(31,32)46(42,43)44/h1-13,22-23H,14-16H2,(H2,33,37)(H,34,36)(H,35,38)(H2,39,40,41)(H2,42,43,44)/t22-,23-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Qilu University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B catalytic domain expressed in Escherichia coli assessed as pNPP hydrolysis measured every 30 secs for 15 mins


Bioorg Med Chem 23: 4891-8 (2015)


Article DOI: 10.1016/j.bmc.2015.05.032
BindingDB Entry DOI: 10.7270/Q28917N0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219577
PNG
(5-[3-({1-[(2-aminobenzyl)sulfonyl]piperidin-4-yl}a...)
Show SMILES Nc1ccccc1CS(=O)(=O)N1CCC(CC1)Nc1cccc(c1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C25H26BrN3O7S2/c26-21-22(36-13-20(30)31)24(25(32)33)37-23(21)15-5-3-6-18(12-15)28-17-8-10-29(11-9-17)38(34,35)14-16-4-1-2-7-19(16)27/h1-7,12,17,28H,8-11,13-14,27H2,(H,30,31)(H,32,33)
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2n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219584
PNG
(5-{3-[(1-{[2-(acetylamino)benzyl]sulfonyl}piperidi...)
Show SMILES CC(=O)Nc1ccccc1CS(=O)(=O)N1CCC(CC1)Nc1cccc(c1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C27H28BrN3O8S2/c1-16(32)29-21-8-3-2-5-18(21)15-41(37,38)31-11-9-19(10-12-31)30-20-7-4-6-17(13-20)25-23(28)24(39-14-22(33)34)26(40-25)27(35)36/h2-8,13,19,30H,9-12,14-15H2,1H3,(H,29,32)(H,33,34)(H,35,36)
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2n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
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)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50379185
PNG
(CHEMBL1232859)
Show SMILES N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(O)=O
Show InChI InChI=1S/C10H12F2NO5P/c11-10(12,19(16,17)18)7-3-1-6(2-4-7)5-8(13)9(14)15/h1-4,8H,5,13H2,(H,14,15)(H2,16,17,18)/t8-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) cells using p-nitrophenyl phosphate as substrate after 2 to 3 mins by spectrophotometric...


Bioorg Med Chem 20: 1940-6 (2012)


Article DOI: 10.1016/j.bmc.2011.11.004
BindingDB Entry DOI: 10.7270/Q23J3DZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 53: 2333-44 (2010)


Article DOI: 10.1021/jm901090b
BindingDB Entry DOI: 10.7270/Q28P60MB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
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



Max-Planck-Institute of Molecular Physiology

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 19: 2145-55 (2011)


Article DOI: 10.1016/j.bmc.2011.02.047
BindingDB Entry DOI: 10.7270/Q2BR8SHK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
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



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in human HepG2 cells


J Med Chem 50: 856-64 (2007)


Article DOI: 10.1021/jm061146x
BindingDB Entry DOI: 10.7270/Q2B857SK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
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



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 18: 1773-82 (2010)


Article DOI: 10.1016/j.bmc.2010.01.055
BindingDB Entry DOI: 10.7270/Q2X06811
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
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



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 (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219569
PNG
(4-bromo-3-carboxymethoxy-5-(3-{[1-(2,6-dimethylphe...)
Show SMILES Cc1cccc(C)c1NC(=O)N1CCC(CNc2cccc(c2)-c2sc(C(O)=O)c(OCC(O)=O)c2Br)CC1
Show InChI InChI=1S/C28H30BrN3O6S/c1-16-5-3-6-17(2)23(16)31-28(37)32-11-9-18(10-12-32)14-30-20-8-4-7-19(13-20)25-22(29)24(38-15-21(33)34)26(39-25)27(35)36/h3-8,13,18,30H,9-12,14-15H2,1-2H3,(H,31,37)(H,33,34)(H,35,36)
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3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219570
PNG
(4-bromo-3-carboxymethoxy-5-{3-[(1-o-tolylcarbamoyl...)
Show SMILES Cc1ccccc1NC(=O)N1CCC(CNc2cccc(c2)-c2sc(C(O)=O)c(OCC(O)=O)c2Br)CC1
Show InChI InChI=1S/C27H28BrN3O6S/c1-16-5-2-3-8-20(16)30-27(36)31-11-9-17(10-12-31)14-29-19-7-4-6-18(13-19)24-22(28)23(37-15-21(32)33)25(38-24)26(34)35/h2-8,13,17,29H,9-12,14-15H2,1H3,(H,30,36)(H,32,33)(H,34,35)
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3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219585
PNG
(4-bromo-3-carboxymethoxy-5-(3-{[1-(2-methoxyphenyl...)
Show SMILES COc1ccccc1NC(=O)N1CCC(CNc2cccc(c2)-c2sc(C(O)=O)c(OCC(O)=O)c2Br)CC1
Show InChI InChI=1S/C27H28BrN3O7S/c1-37-20-8-3-2-7-19(20)30-27(36)31-11-9-16(10-12-31)14-29-18-6-4-5-17(13-18)24-22(28)23(38-15-21(32)33)25(39-24)26(34)35/h2-8,13,16,29H,9-12,14-15H2,1H3,(H,30,36)(H,32,33)(H,34,35)
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3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219566
PNG
(4-bromo-3-carboxymethoxy-5-[3-(1-phenylmethanesulf...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C25H25BrN2O7S2/c26-21-22(35-14-20(29)30)24(25(31)32)36-23(21)17-7-4-8-19(13-17)27-18-9-11-28(12-10-18)37(33,34)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,29,30)(H,31,32)
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4n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219568
PNG
(4-bromo-3-carboxymethoxy-5-(3-{[1-(2-chlorophenylc...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NCC2CCN(CC2)C(=O)Nc2ccccc2Cl)c1
Show InChI InChI=1S/C26H25BrClN3O6S/c27-21-22(37-14-20(32)33)24(25(34)35)38-23(21)16-4-3-5-17(12-16)29-13-15-8-10-31(11-9-15)26(36)30-19-7-2-1-6-18(19)28/h1-7,12,15,29H,8-11,13-14H2,(H,30,36)(H,32,33)(H,34,35)
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4n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219567
PNG
(4-bromo-3-(carboxymethoxy)-5-[3-({1-[(2-methylbenz...)
Show SMILES Cc1ccccc1CS(=O)(=O)N1CCC(CC1)Nc1cccc(c1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C26H27BrN2O7S2/c1-16-5-2-3-6-18(16)15-38(34,35)29-11-9-19(10-12-29)28-20-8-4-7-17(13-20)24-22(27)23(36-14-21(30)31)25(37-24)26(32)33/h2-8,13,19,28H,9-12,14-15H2,1H3,(H,30,31)(H,32,33)
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4n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219566
PNG
(4-bromo-3-carboxymethoxy-5-[3-(1-phenylmethanesulf...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C25H25BrN2O7S2/c26-21-22(35-14-20(29)30)24(25(31)32)36-23(21)17-7-4-8-19(13-17)27-18-9-11-28(12-10-18)37(33,34)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,29,30)(H,31,32)
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4n/an/an/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 53: 2333-44 (2010)


Article DOI: 10.1021/jm901090b
BindingDB Entry DOI: 10.7270/Q28P60MB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50183060
PNG
(CHEMBL3818452)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C28H29F4N3O10P2/c29-27(30,46(40,41)42)19-7-1-16(2-8-19)13-22(25(33)38)35-26(39)23(14-17-5-11-21(36)12-6-17)34-24(37)15-18-3-9-20(10-4-18)28(31,32)47(43,44)45/h1-12,22-23,36H,13-15H2,(H2,33,38)(H,34,37)(H,35,39)(H2,40,41,42)(H2,43,44,45)/t22-,23-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using p-Nitrophenyl phosphat...


Bioorg Med Chem 24: 3343-52 (2016)


Article DOI: 10.1016/j.bmc.2016.06.035
BindingDB Entry DOI: 10.7270/Q20Z756P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219575
PNG
(3-carboxymethoxy-5-{3-[1-(2-chlorobenzenesulfonyl)...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2Cl)c1
Show InChI InChI=1S/C25H24BrClN2O7S2/c26-21-22(36-13-20(30)31)24(25(32)33)37-23(21)15-5-3-6-18(12-15)28-17-8-10-29(11-9-17)38(34,35)14-16-4-1-2-7-19(16)27/h1-7,12,17,28H,8-11,13-14H2,(H,30,31)(H,32,33)
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5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219586
PNG
(4-bromo-3-(carboxymethoxy)-5-{3-[(1-{[2-(trifluoro...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2C(F)(F)F)c1
Show InChI InChI=1S/C26H24BrF3N2O7S2/c27-21-22(39-13-20(33)34)24(25(35)36)40-23(21)15-5-3-6-18(12-15)31-17-8-10-32(11-9-17)41(37,38)14-16-4-1-2-7-19(16)26(28,29)30/h1-7,12,17,31H,8-11,13-14H2,(H,33,34)(H,35,36)
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6n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219565
PNG
(4-bromo-3-(carboxymethoxy)-5-[3-({1-[(2,6-dimethyl...)
Show SMILES Cc1cccc(C)c1CS(=O)(=O)N1CCC(CC1)Nc1cccc(c1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C27H29BrN2O7S2/c1-16-5-3-6-17(2)21(16)15-39(35,36)30-11-9-19(10-12-30)29-20-8-4-7-18(13-20)25-23(28)24(37-14-22(31)32)26(38-25)27(33)34/h3-8,13,19,29H,9-12,14-15H2,1-2H3,(H,31,32)(H,33,34)
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6n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219591
PNG
(5-[3-({[1-(anilinocarbonyl)piperidin-4-yl]methyl}a...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NCC2CCN(CC2)C(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C26H26BrN3O6S/c27-21-22(36-15-20(31)32)24(25(33)34)37-23(21)17-5-4-8-19(13-17)28-14-16-9-11-30(12-10-16)26(35)29-18-6-2-1-3-7-18/h1-8,13,16,28H,9-12,14-15H2,(H,29,35)(H,31,32)(H,33,34)
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7n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219589
PNG
(5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phen...)
Show SMILES Cc1c(OCC(O)=O)c(sc1-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1)C(O)=O
Show InChI InChI=1S/C26H28N2O7S2/c1-17-23(35-15-22(29)30)25(26(31)32)36-24(17)19-8-5-9-21(14-19)27-20-10-12-28(13-11-20)37(33,34)16-18-6-3-2-4-7-18/h2-9,14,20,27H,10-13,15-16H2,1H3,(H,29,30)(H,31,32)
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8n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219576
PNG
(4-bromo-3-(carboxymethoxy)-5-(3-(1-(3-chlorobenzyl...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2cccc(Cl)c2)c1
Show InChI InChI=1S/C25H24BrClN2O7S2/c26-21-22(36-13-20(30)31)24(25(32)33)37-23(21)16-4-2-6-19(12-16)28-18-7-9-29(10-8-18)38(34,35)14-15-3-1-5-17(27)11-15/h1-6,11-12,18,28H,7-10,13-14H2,(H,30,31)(H,32,33)
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10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50171117
PNG
(2-(4-(N-(3-bromo-4-(difluoro(phosphono)methyl)benz...)
Show SMILES CN(C)S(=O)(=O)c1ccc(CN(Cc2ccc(c(Br)c2)C(F)(F)P(O)(O)=O)S(=O)(=O)c2ccc(OCC(O)=O)cc2)cc1
Show InChI InChI=1S/C25H26BrF2N2O10PS2/c1-29(2)42(36,37)20-8-3-17(4-9-20)14-30(43(38,39)21-10-6-19(7-11-21)40-16-24(31)32)15-18-5-12-22(23(26)13-18)25(27,28)41(33,34)35/h3-13H,14-16H2,1-2H3,(H,31,32)(H2,33,34,35)
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13n/an/an/an/an/an/an/an/a



Affymax, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate


Bioorg Med Chem Lett 15: 4336-41 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.061
BindingDB Entry DOI: 10.7270/Q2M61JSK
More data for this
Ligand-Target Pair
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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13n/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
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219563
PNG
(5-(3-{[1-(anilinocarbonyl)piperidin-4-yl]methoxy}p...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(OCC2CCN(CC2)C(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C26H25BrN2O7S/c27-21-22(36-15-20(30)31)24(25(32)33)37-23(21)17-5-4-8-19(13-17)35-14-16-9-11-29(12-10-16)26(34)28-18-6-2-1-3-7-18/h1-8,13,16H,9-12,14-15H2,(H,28,34)(H,30,31)(H,32,33)
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13n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50171106
PNG
((4-{[(Benzyl-methyl-carbamoyl)-methyl]-[3-bromo-4-...)
Show SMILES CN(Cc1ccccc1)C(=O)CN(Cc1ccc(c(Br)c1)C(F)(F)P(O)(O)=O)S(=O)(=O)c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C26H26BrF2N2O9PS/c1-30(14-18-5-3-2-4-6-18)24(32)16-31(42(38,39)21-10-8-20(9-11-21)40-17-25(33)34)15-19-7-12-22(23(27)13-19)26(28,29)41(35,36)37/h2-13H,14-17H2,1H3,(H,33,34)(H2,35,36,37)
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14n/an/an/an/an/an/an/an/a



Affymax, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate


Bioorg Med Chem Lett 15: 4336-41 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.061
BindingDB Entry DOI: 10.7270/Q2M61JSK
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50219583
PNG
(4-bromo-3-(carboxymethoxy)-5-[3-({1-[(2-{[(ethylam...)
Show SMILES CCNC(=O)Nc1ccccc1CS(=O)(=O)N1CCC(CC1)Nc1cccc(c1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C28H31BrN4O8S2/c1-2-30-28(38)32-21-9-4-3-6-18(21)16-43(39,40)33-12-10-19(11-13-33)31-20-8-5-7-17(14-20)25-23(29)24(41-15-22(34)35)26(42-25)27(36)37/h3-9,14,19,31H,2,10-13,15-16H2,1H3,(H,34,35)(H,36,37)(H2,30,32,38)
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14n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


J Med Chem 50: 4681-98 (2007)


Article DOI: 10.1021/jm0702478
BindingDB Entry DOI: 10.7270/Q2TX3F37
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50326165
PNG
(CHEMBL1241315 | oxalylaminobenzoic acid)
Show SMILES CCc1cc(C[C@H]2NC(=O)CN(CCCCOc3cccc(O)c3C(=O)OC)C2=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H35N3O11/c1-3-21-17-20(13-14-24(21)37(31(41)33(44)45)25-10-5-4-9-22(25)32(42)43)18-23-30(40)36(19-28(39)35-23)15-6-7-16-48-27-12-8-11-26(38)29(27)34(46)47-2/h4-5,8-14,17,23,38H,3,6-7,15-16,18-19H2,1-2H3,(H,35,39)(H,42,43)(H,44,45)/t23-/m1/s1
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18n/an/an/an/an/an/an/an/a



Glenmark Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry


Eur J Med Chem 45: 3709-18 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.020
BindingDB Entry DOI: 10.7270/Q24Q7V6S
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50308852
PNG
((S)-2-(N-(4-(2-acetamido-3-(4-(3-hydroxy-2-(methox...)
Show SMILES CCc1cc(C[C@H](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)/t24-/m0/s1
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18n/an/an/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 53: 2333-44 (2010)


Article DOI: 10.1021/jm901090b
BindingDB Entry DOI: 10.7270/Q28P60MB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50308849
PNG
((S)-2-(carboxyformamido)-7-((5-fluoro-1H-indole-2-...)
Show SMILES OC(=O)C(=O)Nc1sc2[C@H](CNC(=O)c3cc4cc(F)ccc4[nH]3)NCCc2c1C(O)=O
Show InChI InChI=1S/C20H17FN4O6S/c21-9-1-2-11-8(5-9)6-12(24-11)16(26)23-7-13-15-10(3-4-22-13)14(19(28)29)18(32-15)25-17(27)20(30)31/h1-2,5-6,13,22,24H,3-4,7H2,(H,23,26)(H,25,27)(H,28,29)(H,30,31)/t13-/m0/s1
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18n/an/an/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 53: 2333-44 (2010)


Article DOI: 10.1021/jm901090b
BindingDB Entry DOI: 10.7270/Q28P60MB
More data for this
Ligand-Target Pair
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



Glenmark Research Center

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Eur J Med Chem 44: 3147-57 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.009
BindingDB Entry DOI: 10.7270/Q2FJ2GTG
More data for this
Ligand-Target Pair
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



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
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
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