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31 similar compounds to monomer 50219573

Compile data set for download or QSAR
Wt: 372.1
BDBM14254
Wt: 400.2
BDBM14255
Wt: 414.2
BDBM14256
Wt: 476.2
BDBM14260
Wt: 510.4
BDBM14266
Wt: 458.2
BDBM14267
Wt: 476.2
BDBM50219562
Wt: 430.2
BDBM50219564
Wt: 609.5
BDBM50219566
Wt: 622.9
BDBM50219568
Wt: 616.5
BDBM50219569
Wt: 602.4
BDBM50219570
Wt: 609.5
BDBM50219571
Wt: 595.4
BDBM50219572
Wt: 462.3
BDBM50219574
Displayed 1 to 15 (of 31 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 14254,14255,14256,14260,14266,14267,50219562,50219564,50219566,50219568,50219569,50219570,50219571,50219572,50219574   
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))
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))
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))
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)
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
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
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



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of TCPTP


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
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))
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
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 (PTP1B)


(Homo sapiens (Human))
BDBM14267
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(2-formamidoacetic...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1ccc(NC(=O)CC(O)=O)cc1
Show InChI InChI=1S/C16H12BrNO8S/c17-12-13(26-6-11(22)23)15(16(24)25)27-14(12)7-1-3-8(4-2-7)18-9(19)5-10(20)21/h1-4H,5-6H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
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140 -9.34n/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 Lett 16: 4941-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.051
BindingDB Entry DOI: 10.7270/Q24J0CBD
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM14267
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(2-formamidoacetic...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1ccc(NC(=O)CC(O)=O)cc1
Show InChI InChI=1S/C16H12BrNO8S/c17-12-13(26-6-11(22)23)15(16(24)25)27-14(12)7-1-3-8(4-2-7)18-9(19)5-10(20)21/h1-4H,5-6H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
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140n/an/an/an/an/an/an/an/a



University of Miami

Curated by ChEMBL


Assay Description
Inhibition of PTPN2


J Med Chem 52: 6649-59 (2009)


Article DOI: 10.1021/jm9008899
BindingDB Entry DOI: 10.7270/Q29023T5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM14267
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(2-formamidoacetic...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1ccc(NC(=O)CC(O)=O)cc1
Show InChI InChI=1S/C16H12BrNO8S/c17-12-13(26-6-11(22)23)15(16(24)25)27-14(12)7-1-3-8(4-2-7)18-9(19)5-10(20)21/h1-4H,5-6H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
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180n/an/an/an/an/an/an/an/a



University of Miami

Curated by ChEMBL


Assay Description
Inhibition of PTPN1


J Med Chem 52: 6649-59 (2009)


Article DOI: 10.1021/jm9008899
BindingDB Entry DOI: 10.7270/Q29023T5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM14267
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(2-formamidoacetic...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1ccc(NC(=O)CC(O)=O)cc1
Show InChI InChI=1S/C16H12BrNO8S/c17-12-13(26-6-11(22)23)15(16(24)25)27-14(12)7-1-3-8(4-2-7)18-9(19)5-10(20)21/h1-4H,5-6H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
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180 -9.19n/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 Lett 16: 4941-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.051
BindingDB Entry DOI: 10.7270/Q24J0CBD
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM14266
PNG
(4-bromo-3-(carboxymethoxy)-5-{4-[(3,3,5,5-tetramet...)
Show SMILES CC1(C)CC(CC(C)(C)C1)Nc1ccc(cc1)-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)25-14-7-5-13(6-8-14)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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250 -9.00n/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 Lett 16: 4941-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.051
BindingDB Entry DOI: 10.7270/Q24J0CBD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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))
BDBM50219574
PNG
(5-(3-benzylaminophenyl)-4-bromo-3-carboxymethoxyth...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NCc2ccccc2)c1
Show InChI InChI=1S/C20H16BrNO5S/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/h1-9,22H,10-11H2,(H,23,24)(H,25,26)
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470n/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 (PTP1B)


(Homo sapiens (Human))
BDBM14256
PNG
(4-bromo-3-(carboxymethoxy)-5-(4-acetamidophenyl)th...)
Show SMILES CC(=O)Nc1ccc(cc1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C15H12BrNO6S/c1-7(18)17-9-4-2-8(3-5-9)13-11(16)12(23-6-10(19)20)14(24-13)15(21)22/h2-5H,6H2,1H3,(H,17,18)(H,19,20)(H,21,22)
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500 -8.59n/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 Lett 16: 4941-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.051
BindingDB Entry DOI: 10.7270/Q24J0CBD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM14255
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phe...)
Show SMILES CN(C)c1ccc(cc1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C15H14BrNO5S/c1-17(2)9-5-3-8(4-6-9)13-11(16)12(22-7-10(18)19)14(23-13)15(20)21/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21)
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1.00E+3 -8.18n/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 Lett 16: 4941-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.051
BindingDB Entry DOI: 10.7270/Q24J0CBD
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM14255
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phe...)
Show SMILES CN(C)c1ccc(cc1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C15H14BrNO5S/c1-17(2)9-5-3-8(4-6-9)13-11(16)12(22-7-10(18)19)14(23-13)15(20)21/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21)
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1.00E+3n/an/an/an/an/an/an/an/a



University of Miami

Curated by ChEMBL


Assay Description
Inhibition of PTPN1


J Med Chem 52: 6649-59 (2009)


Article DOI: 10.1021/jm9008899
BindingDB Entry DOI: 10.7270/Q29023T5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM14254
PNG
(5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thioph...)
Show SMILES Nc1ccc(cc1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C13H10BrNO5S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4H,5,15H2,(H,16,17)(H,18,19)
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1.60E+3 -7.90n/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 Lett 16: 4941-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.051
BindingDB Entry DOI: 10.7270/Q24J0CBD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM14255
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phe...)
Show SMILES CN(C)c1ccc(cc1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C15H14BrNO5S/c1-17(2)9-5-3-8(4-6-9)13-11(16)12(22-7-10(18)19)14(23-13)15(20)21/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21)
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1.60E+3n/an/an/an/an/an/an/an/a



University of Miami

Curated by ChEMBL


Assay Description
Inhibition of PTPN2


J Med Chem 52: 6649-59 (2009)


Article DOI: 10.1021/jm9008899
BindingDB Entry DOI: 10.7270/Q29023T5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50219564
PNG
(4-bromo-3-carboxymethoxy-5-(3-methoxycarbonylamino...)
Show SMILES COC(=O)Nc1cccc(c1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C15H12BrNO7S/c1-23-15(22)17-8-4-2-3-7(5-8)12-10(16)11(24-6-9(18)19)13(25-12)14(20)21/h2-5H,6H2,1H3,(H,17,22)(H,18,19)(H,20,21)
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2.00E+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))
BDBM50219562
PNG
(5-(3-benzoylaminophenyl)-4-bromo-3-carboxymethoxyt...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC(=O)c2ccccc2)c1
Show InChI InChI=1S/C20H14BrNO6S/c21-15-16(28-10-14(23)24)18(20(26)27)29-17(15)12-7-4-8-13(9-12)22-19(25)11-5-2-1-3-6-11/h1-9H,10H2,(H,22,25)(H,23,24)(H,26,27)
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2.10E+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 (PTP1B)


(Homo sapiens (Human))
BDBM14260
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(phenylcarbamoyl)p...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1ccc(cc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C20H14BrNO6S/c21-15-16(28-10-14(23)24)18(20(26)27)29-17(15)11-6-8-12(9-7-11)19(25)22-13-4-2-1-3-5-13/h1-9H,10H2,(H,22,25)(H,23,24)(H,26,27)
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2.50E+3 -7.64n/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 Lett 16: 4941-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.051
BindingDB Entry DOI: 10.7270/Q24J0CBD
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (Human))
BDBM14255
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phe...)
Show SMILES CN(C)c1ccc(cc1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C15H14BrNO5S/c1-17(2)9-5-3-8(4-6-9)13-11(16)12(22-7-10(18)19)14(23-13)15(20)21/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21)
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9.00E+3 -6.88n/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 Lett 16: 4941-5 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.051
BindingDB Entry DOI: 10.7270/Q24J0CBD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-Protein Phosphatase (CD45)


(Homo sapiens (Human))
BDBM14267
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(2-formamidoacetic...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1ccc(NC(=O)CC(O)=O)cc1
Show InChI InChI=1S/C16H12BrNO8S/c17-12-13(26-6-11(22)23)15(16(24)25)27-14(12)7-1-3-8(4-2-7)18-9(19)5-10(20)21/h1-4H,5-6H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
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3.30E+4n/an/an/an/an/an/an/an/a



University of Miami

Curated by ChEMBL


Assay Description
Inhibition of PTPRC


J Med Chem 52: 6649-59 (2009)


Article DOI: 10.1021/jm9008899
BindingDB Entry DOI: 10.7270/Q29023T5
More data for this
Ligand-Target Pair
Tyrosine-Protein Phosphatase (CD45)


(Homo sapiens (Human))
BDBM14255
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phe...)
Show SMILES CN(C)c1ccc(cc1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C15H14BrNO5S/c1-17(2)9-5-3-8(4-6-9)13-11(16)12(22-7-10(18)19)14(23-13)15(20)21/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21)
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6.40E+4n/an/an/an/an/an/an/an/a



University of Miami

Curated by ChEMBL


Assay Description
Inhibition of PTPRC


J Med Chem 52: 6649-59 (2009)


Article DOI: 10.1021/jm9008899
BindingDB Entry DOI: 10.7270/Q29023T5
More data for this
Ligand-Target Pair
Tyrosine-Protein Phosphatase (CD45)


(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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7.70E+4n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CD45


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
Receptor-type tyrosine-protein phosphatase F (LAR)


(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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>5.00E+5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LAR


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
Receptor-type tyrosine-protein phosphatase F (LAR)


(Homo sapiens (Human))
BDBM14267
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(2-formamidoacetic...)
Show SMILES OC(=O)COc1c(Br)c(sc1C(O)=O)-c1ccc(NC(=O)CC(O)=O)cc1
Show InChI InChI=1S/C16H12BrNO8S/c17-12-13(26-6-11(22)23)15(16(24)25)27-14(12)7-1-3-8(4-2-7)18-9(19)5-10(20)21/h1-4H,5-6H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Miami

Curated by ChEMBL


Assay Description
Inhibition of PTPRF


J Med Chem 52: 6649-59 (2009)


Article DOI: 10.1021/jm9008899
BindingDB Entry DOI: 10.7270/Q29023T5
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase F (LAR)


(Homo sapiens (Human))
BDBM14255
PNG
(4-bromo-3-(carboxymethoxy)-5-[4-(dimethylamino)phe...)
Show SMILES CN(C)c1ccc(cc1)-c1sc(C(O)=O)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C15H14BrNO5S/c1-17(2)9-5-3-8(4-6-9)13-11(16)12(22-7-10(18)19)14(23-13)15(20)21/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21)
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Miami

Curated by ChEMBL


Assay Description
Inhibition of PTPRF


J Med Chem 52: 6649-59 (2009)


Article DOI: 10.1021/jm9008899
BindingDB Entry DOI: 10.7270/Q29023T5
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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n/an/a>5.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8


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
Cytochrome P450 2C9


(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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n/an/a 4.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


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
Cytochrome P450 2D6 (2D6)


(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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n/an/a>5.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


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
Cytochrome P450 3A


(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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n/an/a>5.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


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
Cytochrome P450 1A


(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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n/an/a>5.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


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
Cytochrome P450 2C19


(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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n/an/a>5.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


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
Cytochrome P450 2A6


(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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n/an/a>5.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6


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