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Compile Data Set for Download or QSAR

Found 57 hits with Last Name = 'blom' 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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM13465
PNG
((2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)C(N)=O |r|
Show InChI InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
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180n/an/an/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition constant against protein-tyrosine phosphatase 1B by PNPP enzyme assay


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 2


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 60n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of the dual specificity kinase MEK-2


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 70n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of the dual specificity kinase MEK-1


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13465
PNG
((2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)C(N)=O |r|
Show InChI InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
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n/an/a 135n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration against T cell protein tyrosine phosphatase


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM13465
PNG
((2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)C(N)=O |r|
Show InChI InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 200n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
AP-1 suppression activity using freshly prepared DMSO stock


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 300n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
AP-1 suppression activity using one week old DMSO stock


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 300n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
AP-1 suppression activity using one month old DMSO stock


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072163
PNG
(2,3-Bis-[1-amino-1-(thiophen-2-ylsulfanyl)-meth-(Z...)
Show SMILES N=C(Sc1cccs1)C(C#N)C(C#N)C(=N)Sc1cccs1
Show InChI InChI=1S/C14H10N4S4/c15-7-9(13(17)21-11-3-1-5-19-11)10(8-16)14(18)22-12-4-2-6-20-12/h1-6,9-10,17-18H
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n/an/a 300n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072154
PNG
(2,3-Bis-[1-amino-1-(2-hydroxy-phenylsulfanyl)-meth...)
Show SMILES Oc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1O
Show InChI InChI=1S/C18H14N4O2S2/c19-9-11(17(21)25-15-7-3-1-5-13(15)23)12(10-20)18(22)26-16-8-4-2-6-14(16)24/h1-8,11-12,21-24H
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n/an/a 300n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072154
PNG
(2,3-Bis-[1-amino-1-(2-hydroxy-phenylsulfanyl)-meth...)
Show SMILES Oc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1O
Show InChI InChI=1S/C18H14N4O2S2/c19-9-11(17(21)25-15-7-3-1-5-13(15)23)12(10-20)18(22)26-16-8-4-2-6-14(16)24/h1-8,11-12,21-24H
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n/an/a 400n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072166
PNG
(2,3-Bis-[1-amino-1-(4-hydroxy-phenylsulfanyl)-meth...)
Show SMILES Oc1ccc(SC(=N)C(C#N)C(C#N)C(=N)Sc2ccc(O)cc2)cc1
Show InChI InChI=1S/C18H14N4O2S2/c19-9-15(17(21)25-13-5-1-11(23)2-6-13)16(10-20)18(22)26-14-7-3-12(24)4-8-14/h1-8,15-16,21-24H
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n/an/a 400n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 500n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
AP-1 suppression activity using two months old DMSO stock


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 500n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072151
PNG
(2,3-Bis-[1-amino-1-(4-amino-phenylsulfanyl)-meth-(...)
Show SMILES Nc1ccc(SC(=N)C(C#N)C(C#N)C(=N)Sc2ccc(N)cc2)cc1
Show InChI InChI=1S/C18H16N6S2/c19-9-15(17(23)25-13-5-1-11(21)2-6-13)16(10-20)18(24)26-14-7-3-12(22)4-8-14/h1-8,15-16,23-24H,21-22H2
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n/an/a 500n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072148
PNG
(2,3-Bis-[3H-benzothiazol-(2Z)-ylidene]-succinonitr...)
Show SMILES N#CC(C(C#N)c1nc2ccccc2s1)c1nc2ccccc2s1
Show InChI InChI=1S/C18H10N4S2/c19-9-11(17-21-13-5-1-3-7-15(13)23-17)12(10-20)18-22-14-6-2-4-8-16(14)24-18/h1-8,11-12H
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n/an/a 700n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072156
PNG
(2,3-Bis-[1-amino-1-(2-fluoro-phenylsulfanyl)-meth-...)
Show SMILES Fc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1F
Show InChI InChI=1S/C18H12F2N4S2/c19-13-5-1-3-7-15(13)25-17(23)11(9-21)12(10-22)18(24)26-16-8-4-2-6-14(16)20/h1-8,11-12,23-24H
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n/an/a 900n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072162
PNG
(2,3-Bis-[1-amino-1-(2-chloro-phenylsulfanyl)-meth-...)
Show SMILES Clc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1Cl
Show InChI InChI=1S/C18H12Cl2N4S2/c19-13-5-1-3-7-15(13)25-17(23)11(9-21)12(10-22)18(24)26-16-8-4-2-6-14(16)20/h1-8,11-12,23-24H
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n/an/a 900n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072164
PNG
(2,3-Bis-[1-amino-1-phenylsulfanyl-meth-(Z)-ylidene...)
Show SMILES N=C(Sc1ccccc1)C(C#N)C(C#N)C(=N)Sc1ccccc1
Show InChI InChI=1S/C18H14N4S2/c19-11-15(17(21)23-13-7-3-1-4-8-13)16(12-20)18(22)24-14-9-5-2-6-10-14/h1-10,15-16,21-22H
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n/an/a 900n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072150
PNG
(2,3-Bis-[1-amino-1-(2-bromo-phenylsulfanyl)-meth-(...)
Show SMILES Brc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1Br
Show InChI InChI=1S/C18H12Br2N4S2/c19-13-5-1-3-7-15(13)25-17(23)11(9-21)12(10-22)18(24)26-16-8-4-2-6-14(16)20/h1-8,11-12,23-24H
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n/an/a 1.10E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072163
PNG
(2,3-Bis-[1-amino-1-(thiophen-2-ylsulfanyl)-meth-(Z...)
Show SMILES N=C(Sc1cccs1)C(C#N)C(C#N)C(=N)Sc1cccs1
Show InChI InChI=1S/C14H10N4S4/c15-7-9(13(17)21-11-3-1-5-19-11)10(8-16)14(18)22-12-4-2-6-20-12/h1-6,9-10,17-18H
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n/an/a 1.20E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072144
PNG
(2-Amino-5-(naphthalen-2-ylsulfanyl)-1H-pyrrole-3,4...)
Show SMILES Nc1[nH]c(Sc2ccc3ccccc3c2)c(C#N)c1C#N
Show InChI InChI=1S/C16H10N4S/c17-8-13-14(9-18)16(20-15(13)19)21-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,20H,19H2
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n/an/a 1.40E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM13472
PNG
(({4-[(2S)-2-carbamoyl-2-[(2S)-2-acetamido-3-phenyl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(N)=O |r|
Show InChI InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1
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n/an/a 1.75E+3n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072157
PNG
(2,3-Bis-[1-amino-1-(3-chloro-phenylsulfanyl)-meth-...)
Show SMILES Clc1cccc(SC(=N)C(C#N)C(C#N)C(=N)Sc2cccc(Cl)c2)c1
Show InChI InChI=1S/C18H12Cl2N4S2/c19-11-3-1-5-13(7-11)25-17(23)15(9-21)16(10-22)18(24)26-14-6-2-4-12(20)8-14/h1-8,15-16,23-24H
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n/an/a 1.90E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072146
PNG
(CHEMBL316635 | N-[3,4-Dicyano-5-(naphthalen-2-ylsu...)
Show SMILES O=S(=O)(Nc1[nH]c(Sc2ccc3ccccc3c2)c(C#N)c1C#N)c1ccccc1
Show InChI InChI=1S/C22H14N4O2S2/c23-13-19-20(14-24)22(29-17-11-10-15-6-4-5-7-16(15)12-17)25-21(19)26-30(27,28)18-8-2-1-3-9-18/h1-12,25-26H
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n/an/a 1.90E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072161
PNG
(2,3-Bis-[1-amino-1-o-tolylsulfanyl-meth-(Z)-yliden...)
Show SMILES Cc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1C
Show InChI InChI=1S/C20H18N4S2/c1-13-7-3-5-9-17(13)25-19(23)15(11-21)16(12-22)20(24)26-18-10-6-4-8-14(18)2/h3-10,15-16,23-24H,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072158
PNG
(2,3-Bis-[1-amino-1-(1-amino-naphthalen-2-ylsulfany...)
Show SMILES Nc1c(SC(=N)C(C#N)C(C#N)C(=N)Sc2ccc3ccccc3c2N)ccc2ccccc12
Show InChI InChI=1S/C26H20N6S2/c27-13-19(25(31)33-21-11-9-15-5-1-3-7-17(15)23(21)29)20(14-28)26(32)34-22-12-10-16-6-2-4-8-18(16)24(22)30/h1-12,19-20,31-32H,29-30H2
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n/an/a 2.10E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072152
PNG
(2,3-Bis-[1-amino-1-(4-chloro-phenylsulfanyl)-meth-...)
Show SMILES Clc1ccc(SC(=N)C(C#N)C(C#N)C(=N)Sc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C18H12Cl2N4S2/c19-11-1-5-13(6-2-11)25-17(23)15(9-21)16(10-22)18(24)26-14-7-3-12(20)4-8-14/h1-8,15-16,23-24H
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n/an/a 2.10E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072160
PNG
(2,5-Bis-(naphthalen-2-ylsulfanyl)-1H-pyrrole-3,4-d...)
Show SMILES N#Cc1c(Sc2ccc3ccccc3c2)[nH]c(Sc2ccc3ccccc3c2)c1C#N
Show InChI InChI=1S/C26H15N3S2/c27-15-23-24(16-28)26(31-22-12-10-18-6-2-4-8-20(18)14-22)29-25(23)30-21-11-9-17-5-1-3-7-19(17)13-21/h1-14,29H
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n/an/a 2.10E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 2.60E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of the dual specificity kinase MEK-1


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072159
PNG
(2,3-Bis-[1-amino-1-(2,6-dichloro-phenylsulfanyl)-m...)
Show SMILES Clc1cccc(Cl)c1SC(=N)C(C#N)C(C#N)C(=N)Sc1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H10Cl4N4S2/c19-11-3-1-4-12(20)15(11)27-17(25)9(7-23)10(8-24)18(26)28-16-13(21)5-2-6-14(16)22/h1-6,9-10,25-26H
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n/an/a 2.80E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM13811
PNG
((2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-2,3-di...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C1=CC(=O)NS1(=O)=O)C(N)=O |r,t:25|
Show InChI InChI=1S/C23H24N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,13,18-19H,11-12H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072165
PNG
(2-[1-Amino-1-(2-amino-phenylsulfanyl)-meth-(Z)-yli...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)c1nc2ccccc2s1
Show InChI InChI=1S/C18H13N5S2/c19-9-11(17(22)24-15-7-3-1-5-13(15)21)12(10-20)18-23-14-6-2-4-8-16(14)25-18/h1-8,11-12,22H,21H2
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n/an/a 3.20E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072155
PNG
(2,3-Bis-[1-amino-1-(2-methoxy-phenylsulfanyl)-meth...)
Show SMILES COc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1OC
Show InChI InChI=1S/C20H18N4O2S2/c1-25-15-7-3-5-9-17(15)27-19(23)13(11-21)14(12-22)20(24)28-18-10-6-4-8-16(18)26-2/h3-10,13-14,23-24H,1-2H3
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n/an/a 4.50E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072149
PNG
(2,3-Bis-[1-amino-1-(3-amino-phenylsulfanyl)-meth-(...)
Show SMILES Nc1cccc(SC(=N)C(C#N)C(C#N)C(=N)Sc2cccc(N)c2)c1
Show InChI InChI=1S/C18H16N6S2/c19-9-15(17(23)25-13-5-1-3-11(21)7-13)16(10-20)18(24)26-14-6-2-4-12(22)8-14/h1-8,15-16,23-24H,21-22H2
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n/an/a 4.80E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072159
PNG
(2,3-Bis-[1-amino-1-(2,6-dichloro-phenylsulfanyl)-m...)
Show SMILES Clc1cccc(Cl)c1SC(=N)C(C#N)C(C#N)C(=N)Sc1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H10Cl4N4S2/c19-11-3-1-4-12(20)15(11)27-17(25)9(7-23)10(8-24)18(26)28-16-13(21)5-2-6-14(16)22/h1-6,9-10,25-26H
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n/an/a 6.50E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072162
PNG
(2,3-Bis-[1-amino-1-(2-chloro-phenylsulfanyl)-meth-...)
Show SMILES Clc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1Cl
Show InChI InChI=1S/C18H12Cl2N4S2/c19-13-5-1-3-7-15(13)25-17(23)11(9-21)12(10-22)18(24)26-16-8-4-2-6-14(16)20/h1-8,11-12,23-24H
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n/an/a 6.60E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072156
PNG
(2,3-Bis-[1-amino-1-(2-fluoro-phenylsulfanyl)-meth-...)
Show SMILES Fc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1F
Show InChI InChI=1S/C18H12F2N4S2/c19-13-5-1-3-7-15(13)25-17(23)11(9-21)12(10-22)18(24)26-16-8-4-2-6-14(16)20/h1-8,11-12,23-24H
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n/an/a 7.60E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072150
PNG
(2,3-Bis-[1-amino-1-(2-bromo-phenylsulfanyl)-meth-(...)
Show SMILES Brc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1Br
Show InChI InChI=1S/C18H12Br2N4S2/c19-13-5-1-3-7-15(13)25-17(23)11(9-21)12(10-22)18(24)26-16-8-4-2-6-14(16)20/h1-8,11-12,23-24H
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n/an/a 7.90E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072146
PNG
(CHEMBL316635 | N-[3,4-Dicyano-5-(naphthalen-2-ylsu...)
Show SMILES O=S(=O)(Nc1[nH]c(Sc2ccc3ccccc3c2)c(C#N)c1C#N)c1ccccc1
Show InChI InChI=1S/C22H14N4O2S2/c23-13-19-20(14-24)22(29-17-11-10-15-6-4-5-7-16(15)12-17)25-21(19)26-30(27,28)18-8-2-1-3-9-18/h1-12,25-26H
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n/an/a 8.00E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072151
PNG
(2,3-Bis-[1-amino-1-(4-amino-phenylsulfanyl)-meth-(...)
Show SMILES Nc1ccc(SC(=N)C(C#N)C(C#N)C(=N)Sc2ccc(N)cc2)cc1
Show InChI InChI=1S/C18H16N6S2/c19-9-15(17(23)25-13-5-1-11(21)2-6-13)16(10-20)18(24)26-14-7-3-12(22)4-8-14/h1-8,15-16,23-24H,21-22H2
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n/an/a 1.05E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072164
PNG
(2,3-Bis-[1-amino-1-phenylsulfanyl-meth-(Z)-ylidene...)
Show SMILES N=C(Sc1ccccc1)C(C#N)C(C#N)C(=N)Sc1ccccc1
Show InChI InChI=1S/C18H14N4S2/c19-11-15(17(21)23-13-7-3-1-4-8-13)16(12-20)18(22)24-14-9-5-2-6-10-14/h1-10,15-16,21-22H
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n/an/a 1.22E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072161
PNG
(2,3-Bis-[1-amino-1-o-tolylsulfanyl-meth-(Z)-yliden...)
Show SMILES Cc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1C
Show InChI InChI=1S/C20H18N4S2/c1-13-7-3-5-9-17(13)25-19(23)15(11-21)16(12-22)20(24)26-18-10-6-4-8-14(18)2/h3-10,15-16,23-24H,1-2H3
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n/an/a 1.33E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072145
PNG
(2-Amino-5-(2-amino-phenylsulfanyl)-1H-pyrrole-3,4-...)
Show SMILES Nc1[nH]c(Sc2ccccc2N)c(C#N)c1C#N
Show InChI InChI=1S/C12H9N5S/c13-5-7-8(6-14)12(17-11(7)16)18-10-4-2-1-3-9(10)15/h1-4,17H,15-16H2
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n/an/a 1.35E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Non-competitive inhibition of the dual specificity kinase MEK


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM13812
PNG
((2S)-N-[(1S)-1-carbamoyl-2-{4-[(5R)-1,1,3-trioxo-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)[C@H]1CC(=O)NS1(=O)=O)C(N)=O |r|
Show InChI InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20+/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay


J Med Chem 48: 6544-8 (2005)


Article DOI: 10.1021/jm0504555
BindingDB Entry DOI: 10.7270/Q2805252
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072155
PNG
(2,3-Bis-[1-amino-1-(2-methoxy-phenylsulfanyl)-meth...)
Show SMILES COc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1OC
Show InChI InChI=1S/C20H18N4O2S2/c1-25-15-7-3-5-9-17(15)27-19(23)13(11-21)14(12-22)20(24)28-18-10-6-4-8-16(18)26-2/h3-10,13-14,23-24H,1-2H3
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n/an/a 1.65E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of the dual specificity kinase MEK-1


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072149
PNG
(2,3-Bis-[1-amino-1-(3-amino-phenylsulfanyl)-meth-(...)
Show SMILES Nc1cccc(SC(=N)C(C#N)C(C#N)C(=N)Sc2cccc(N)c2)c1
Show InChI InChI=1S/C18H16N6S2/c19-9-15(17(23)25-13-5-1-3-11(21)7-13)16(10-20)18(24)26-14-6-2-4-12(22)8-14/h1-8,15-16,23-24H,21-22H2
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n/an/a 1.81E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072157
PNG
(2,3-Bis-[1-amino-1-(3-chloro-phenylsulfanyl)-meth-...)
Show SMILES Clc1cccc(SC(=N)C(C#N)C(C#N)C(=N)Sc2cccc(Cl)c2)c1
Show InChI InChI=1S/C18H12Cl2N4S2/c19-11-3-1-5-13(7-11)25-17(23)15(9-21)16(10-22)18(24)26-14-6-2-4-12(20)8-14/h1-8,15-16,23-24H
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n/an/a 1.84E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))
BDBM50072165
PNG
(2-[1-Amino-1-(2-amino-phenylsulfanyl)-meth-(Z)-yli...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)c1nc2ccccc2s1
Show InChI InChI=1S/C18H13N5S2/c19-9-11(17(22)24-15-7-3-1-5-13(15)21)12(10-20)18-23-14-6-2-4-8-16(14)25-18/h1-8,11-12,22H,21H2
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n/an/a 1.87E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Ability to antagonise AP-1 transcriptional activity


Bioorg Med Chem Lett 8: 2839-44 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2HNN
More data for this
Ligand-Target Pair
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