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Compile Data Set for Download or QSAR

Found 326 hits with Last Name = 'foreman' and Initial = 'k'   
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))
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)
Tyrosine-protein phosphatase non-receptor type 2


(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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2n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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
Tyrosine-protein phosphatase non-receptor type 2


(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 TCPTP


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
Tyrosine-protein phosphatase non-receptor type 2


(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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2n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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))
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))
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)
Tyrosine-protein phosphatase non-receptor type 2


(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 TCPTP


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))
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))
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
Tyrosine-protein phosphatase non-receptor type 2


(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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4n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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)
Tyrosine-protein phosphatase non-receptor type 2


(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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5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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))
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)
Tyrosine-protein phosphatase non-receptor type 2


(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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5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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
Tyrosine-protein phosphatase non-receptor type 2


(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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5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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))
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)
Tyrosine-protein phosphatase non-receptor type 2


(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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6n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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
Tyrosine-protein phosphatase non-receptor type 2


(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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6n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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))
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)
Tyrosine-protein phosphatase non-receptor type 2


(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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8n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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
Tyrosine-protein phosphatase non-receptor type 2


(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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9n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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
Tyrosine-protein phosphatase non-receptor type 2


(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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9n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50219580
PNG
(4-bromo-3-(carboxymethoxy)-5-[3-({1-[(4-chlorobenz...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C25H24BrClN2O7S2/c26-21-22(36-13-20(30)31)24(25(32)33)37-23(21)16-2-1-3-19(12-16)28-18-8-10-29(11-9-18)38(34,35)14-15-4-6-17(27)7-5-15/h1-7,12,18,28H,8-11,13-14H2,(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 TCPTP


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))
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)
Tyrosine-protein phosphatase non-receptor type 2


(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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12n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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))
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))
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))
BDBM50219581
PNG
(5-(3-(1-(benzylsulfonyl)piperidin-4-yloxy)phenyl)-...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(OC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C25H24BrNO8S2/c26-21-22(34-14-20(28)29)24(25(30)31)36-23(21)17-7-4-8-19(13-17)35-18-9-11-27(12-10-18)37(32,33)15-16-5-2-1-3-6-16/h1-8,13,18H,9-12,14-15H2,(H,28,29)(H,30,31)
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24n/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
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50219573
PNG
(4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMET...)
Show SMILES CC1(C)CC(CC(C)(C)C1)Nc1cccc(c1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C23H28BrNO5S/c1-22(2)9-15(10-23(3,4)12-22)25-14-7-5-6-13(8-14)19-17(24)18(30-11-16(26)27)20(31-19)21(28)29/h5-8,15,25H,9-12H2,1-4H3,(H,26,27)(H,28,29)
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26n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP


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))
BDBM50219573
PNG
(4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMET...)
Show SMILES CC1(C)CC(CC(C)(C)C1)Nc1cccc(c1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C23H28BrNO5S/c1-22(2)9-15(10-23(3,4)12-22)25-14-7-5-6-13(8-14)19-17(24)18(30-11-16(26)27)20(31-19)21(28)29/h5-8,15,25H,9-12H2,1-4H3,(H,26,27)(H,28,29)
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36n/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))
BDBM50219580
PNG
(4-bromo-3-(carboxymethoxy)-5-[3-({1-[(4-chlorobenz...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C25H24BrClN2O7S2/c26-21-22(36-13-20(30)31)24(25(32)33)37-23(21)16-2-1-3-19(12-16)28-18-8-10-29(11-9-18)38(34,35)14-15-4-6-17(27)7-5-15/h1-7,12,18,28H,8-11,13-14H2,(H,30,31)(H,32,33)
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38n/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))
BDBM50219596
PNG
(4-bromo-3-carboxymethoxy-5-[3-(1-methanesulfonylpi...)
Show SMILES CS(=O)(=O)N1CCC(CC1)Nc1cccc(c1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C19H21BrN2O7S2/c1-31(27,28)22-7-5-12(6-8-22)21-13-4-2-3-11(9-13)17-15(20)16(29-10-14(23)24)18(30-17)19(25)26/h2-4,9,12,21H,5-8,10H2,1H3,(H,23,24)(H,25,26)
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44n/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))
BDBM50219572
PNG
(5-[3-(1-benzenesulfonylpiperidin-4-ylamino)phenyl]...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C24H23BrN2O7S2/c25-20-21(34-14-19(28)29)23(24(30)31)35-22(20)15-5-4-6-17(13-15)26-16-9-11-27(12-10-16)36(32,33)18-7-2-1-3-8-18/h1-8,13,16,26H,9-12,14H2,(H,28,29)(H,30,31)
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55n/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))
BDBM50219592
PNG
(5-[3-({[1-(benzylsulfonyl)piperidin-4-yl]methyl}am...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NCC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C26H27BrN2O7S2/c27-22-23(36-15-21(30)31)25(26(32)33)37-24(22)19-7-4-8-20(13-19)28-14-17-9-11-29(12-10-17)38(34,35)16-18-5-2-1-3-6-18/h1-8,13,17,28H,9-12,14-16H2,(H,30,31)(H,32,33)
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74n/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))
BDBM50219578
PNG
(4-bromo-3-carboxymethoxy-5-(3-cycloheptylaminophen...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCCCCC2)c1
Show InChI InChI=1S/C20H22BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)12-6-5-9-14(10-12)22-13-7-3-1-2-4-8-13/h5-6,9-10,13,22H,1-4,7-8,11H2,(H,23,24)(H,25,26)
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120n/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))
BDBM50219594
PNG
(5-[3-(1-acetylpiperidin-4-ylamino)phenyl]-4-bromo-...)
Show SMILES CC(=O)N1CCC(CC1)Nc1cccc(c1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C20H21BrN2O6S/c1-11(24)23-7-5-13(6-8-23)22-14-4-2-3-12(9-14)18-16(21)17(29-10-15(25)26)19(30-18)20(27)28/h2-4,9,13,22H,5-8,10H2,1H3,(H,25,26)(H,27,28)
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190n/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))
BDBM50219601
PNG
(4-bromo-3-carboxymethoxy-5-[3-(cyclohexylmethylami...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NCC2CCCCC2)c1
Show InChI InChI=1S/C20H22BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h4,7-9,12,22H,1-3,5-6,10-11H2,(H,23,24)(H,25,26)
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200n/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))
BDBM50219597
PNG
(4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)P...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCCCC2)c1
Show InChI InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)
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Article
PubMed
210n/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))
BDBM50219600
PNG
(5-[3-(1-benzylcarbamoylpiperidin-4-ylamino)phenyl]...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)C(=O)NCc2ccccc2)c1
Show InChI InChI=1S/C26H26BrN3O6S/c27-21-22(36-15-20(31)32)24(25(33)34)37-23(21)17-7-4-8-19(13-17)29-18-9-11-30(12-10-18)26(35)28-14-16-5-2-1-3-6-16/h1-8,13,18,29H,9-12,14-15H2,(H,28,35)(H,31,32)(H,33,34)
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300n/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))
BDBM50219571
PNG
(5-{3-[(1-benzenesulfonylpiperidin-4-ylmethyl)amino...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NCC2CCN(CC2)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C25H25BrN2O7S2/c26-21-22(35-15-20(29)30)24(25(31)32)36-23(21)17-5-4-6-18(13-17)27-14-16-9-11-28(12-10-16)37(33,34)19-7-2-1-3-8-19/h1-8,13,16,27H,9-12,14-15H2,(H,29,30)(H,31,32)
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310n/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))
BDBM50219590
PNG
(4-bromo-3-carboxymethoxy-5-[3-(tetrahydropyran-4-y...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCOCC2)c1
Show InChI InChI=1S/C18H18BrNO6S/c19-14-15(26-9-13(21)22)17(18(23)24)27-16(14)10-2-1-3-12(8-10)20-11-4-6-25-7-5-11/h1-3,8,11,20H,4-7,9H2,(H,21,22)(H,23,24)
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310n/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 (PTP1B)


(Homo sapiens (Human))
BDBM14239
PNG
(5-(carboxymethoxy)-10-{[1-(phenylmethane)sulfonylp...)
Show SMILES OC(=O)COc1c(sc2c1sc1cc(NC3CCN(CC3)S(=O)(=O)Cc3ccccc3)ccc21)C(O)=O
Show InChI InChI=1S/C25H24N2O7S3/c28-20(29)13-34-21-23-22(36-24(21)25(30)31)18-7-6-17(12-19(18)35-23)26-16-8-10-27(11-9-16)37(32,33)14-15-4-2-1-3-5-15/h1-7,12,16,26H,8-11,13-14H2,(H,28,29)(H,30,31)
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370 -36.7n/an/an/an/an/an/a25



Wyeth Research



Assay Description
The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...


Bioorg Med Chem 14: 2162-77 (2006)


Article DOI: 10.1016/j.bmc.2005.11.005
BindingDB Entry DOI: 10.7270/Q289143K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM14239
PNG
(5-(carboxymethoxy)-10-{[1-(phenylmethane)sulfonylp...)
Show SMILES OC(=O)COc1c(sc2c1sc1cc(NC3CCN(CC3)S(=O)(=O)Cc3ccccc3)ccc21)C(O)=O
Show InChI InChI=1S/C25H24N2O7S3/c28-20(29)13-34-21-23-22(36-24(21)25(30)31)18-7-6-17(12-19(18)35-23)26-16-8-10-27(11-9-16)37(32,33)14-15-4-2-1-3-5-15/h1-7,12,16,26H,8-11,13-14H2,(H,28,29)(H,30,31)
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380 -36.6n/an/an/an/an/an/a25



Wyeth Research



Assay Description
The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...


Bioorg Med Chem 14: 2162-77 (2006)


Article DOI: 10.1016/j.bmc.2005.11.005
BindingDB Entry DOI: 10.7270/Q289143K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50219587
PNG
(4-bromo-3-carboxymethoxy-5-(3-cyclopentylaminophen...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCCC2)c1
Show InChI InChI=1S/C18H18BrNO5S/c19-14-15(25-9-13(21)22)17(18(23)24)26-16(14)10-4-3-7-12(8-10)20-11-5-1-2-6-11/h3-4,7-8,11,20H,1-2,5-6,9H2,(H,21,22)(H,23,24)
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390n/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)
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