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PubMed code 24632506

Compile data set for download or QSAR
Found 23 hits of Enzyme Inhibition Constant Data   
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 kinase CSK


(Homo sapiens (Human))
BDBM50142887
PNG
(1-(tert-butyl)-3-(4-chlorophenyl)-4-aminopyrazolo[...)
Show SMILES CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
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PubMed
n/an/a 500n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 600n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110206
PNG
(1-[2-(Dimethylamino)ethyl]-5-(2-hydroxy-4-methoxyb...)
Show SMILES COc1ccc(C(=O)c2ccc(=O)n(CCN(C)C)c2)c(O)c1
Show InChI InChI=1S/C17H20N2O4/c1-18(2)8-9-19-11-12(4-7-16(19)21)17(22)14-6-5-13(23-3)10-15(14)20/h4-7,10-11,20H,8-9H2,1-3H3
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n/an/a 1.25E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110208
PNG
(5-(2-Hydroxy-4-methoxybenzoyl)-1-(2-hydroxyethyl)p...)
Show SMILES COc1ccc(C(=O)c2ccc(=O)n(CCO)c2)c(O)c1
Show InChI InChI=1S/C15H15NO5/c1-21-11-3-4-12(13(18)8-11)15(20)10-2-5-14(19)16(9-10)6-7-17/h2-5,8-9,17-18H,6-7H2,1H3
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n/an/a 1.99E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110215
PNG
((E)-1-Cyclohexyl-5-[(cyclohexylimino)(2-hydroxyphe...)
Show SMILES Oc1ccccc1\C(=N\C1CCCCC1)c1ccc(=O)n(c1)C1CCCCC1
Show InChI InChI=1S/C24H30N2O2/c27-22-14-8-7-13-21(22)24(25-19-9-3-1-4-10-19)18-15-16-23(28)26(17-18)20-11-5-2-6-12-20/h7-8,13-17,19-20,27H,1-6,9-12H2/b25-24+
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n/an/a 2.01E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110199
PNG
(5-(2-Hydroxybenzoyl)-1-isopropylpyridin-2(1H)-one ...)
Show SMILES CC(C)n1cc(ccc1=O)C(=O)c1ccccc1O
Show InChI InChI=1S/C15H15NO3/c1-10(2)16-9-11(7-8-14(16)18)15(19)12-5-3-4-6-13(12)17/h3-10,17H,1-2H3
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n/an/a 2.18E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110213
PNG
(t-Butyl [2-{5-(2-hydroxy-5-methoxybenzoyl)-2-oxopy...)
Show SMILES COc1ccc(O)c(c1)C(=O)c1ccc(=O)n(CCNC(=O)OC(C)(C)C)c1
Show InChI InChI=1S/C20H24N2O6/c1-20(2,3)28-19(26)21-9-10-22-12-13(5-8-17(22)24)18(25)15-11-14(27-4)6-7-16(15)23/h5-8,11-12,23H,9-10H2,1-4H3,(H,21,26)
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n/an/a 2.19E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110209
PNG
(5-(2,5-Dihydroxybenzoyl)-1-hexylpyridin-2(1H)-one ...)
Show SMILES CCCCCCn1cc(ccc1=O)C(=O)c1cc(O)ccc1O
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-10-19-12-13(6-9-17(19)22)18(23)15-11-14(20)7-8-16(15)21/h6-9,11-12,20-21H,2-5,10H2,1H3
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n/an/a 2.21E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110211
PNG
(1-Hexyl-5-(2-hydroxy-5-methoxybenzoyl)pyridin-2(1H...)
Show SMILES CCCCCCn1cc(ccc1=O)C(=O)c1cc(OC)ccc1O
Show InChI InChI=1S/C19H23NO4/c1-3-4-5-6-11-20-13-14(7-10-18(20)22)19(23)16-12-15(24-2)8-9-17(16)21/h7-10,12-13,21H,3-6,11H2,1-2H3
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n/an/a 2.35E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110212
PNG
(1-Cyclohexyl-5-(2-hydroxy-5-methoxybenzoyl)pyridin...)
Show SMILES COc1ccc(O)c(c1)C(=O)c1ccc(=O)n(c1)C1CCCCC1
Show InChI InChI=1S/C19H21NO4/c1-24-15-8-9-17(21)16(11-15)19(23)13-7-10-18(22)20(12-13)14-5-3-2-4-6-14/h7-12,14,21H,2-6H2,1H3
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n/an/a 2.48E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110200
PNG
(1-Cyclohexyl-5-(2-hydroxybenzoyl)pyridin-2(1H)-one...)
Show SMILES Oc1ccccc1C(=O)c1ccc(=O)n(c1)C1CCCCC1
Show InChI InChI=1S/C18H19NO3/c20-16-9-5-4-8-15(16)18(22)13-10-11-17(21)19(12-13)14-6-2-1-3-7-14/h4-5,8-12,14,20H,1-3,6-7H2
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n/an/a 2.54E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110210
PNG
(5-(2,5-Dihydroxybenzoyl)-1-isopropylpyridin-2(1H)-...)
Show SMILES CC(C)n1cc(ccc1=O)C(=O)c1cc(O)ccc1O
Show InChI InChI=1S/C15H15NO4/c1-9(2)16-8-10(3-6-14(16)19)15(20)12-7-11(17)4-5-13(12)18/h3-9,17-18H,1-2H3
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n/an/a 2.61E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110207
PNG
(t-Butyl [2-{5-(2-hydroxy-4-methoxybenzoyl)-2-oxopy...)
Show SMILES COc1ccc(C(=O)c2ccc(=O)n(CCNC(=O)OC(C)(C)C)c2)c(O)c1
Show InChI InChI=1S/C20H24N2O6/c1-20(2,3)28-19(26)21-9-10-22-12-13(5-8-17(22)24)18(25)15-7-6-14(27-4)11-16(15)23/h5-8,11-12,23H,9-10H2,1-4H3,(H,21,26)
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n/an/a 2.76E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110202
PNG
(5-(2,4-Dihydroxybenzoyl)-1-hexylpyridin-2(1H)-one ...)
Show SMILES CCCCCCn1cc(ccc1=O)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-10-19-12-13(6-9-17(19)22)18(23)15-8-7-14(20)11-16(15)21/h6-9,11-12,20-21H,2-5,10H2,1H3
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n/an/a 2.77E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110198
PNG
(1-Hexyl-5-(2-hydroxybenzoyl)pyridin-2(1H)-one (28))
Show SMILES CCCCCCn1cc(ccc1=O)C(=O)c1ccccc1O
Show InChI InChI=1S/C18H21NO3/c1-2-3-4-7-12-19-13-14(10-11-17(19)21)18(22)15-8-5-6-9-16(15)20/h5-6,8-11,13,20H,2-4,7,12H2,1H3
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n/an/a 2.81E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110201
PNG
(1-[2-(Dimethylamino)ethyl]-5-(2-hydroxybenzoyl)pyr...)
Show SMILES CN(C)CCn1cc(ccc1=O)C(=O)c1ccccc1O
Show InChI InChI=1S/C16H18N2O3/c1-17(2)9-10-18-11-12(7-8-15(18)20)16(21)13-5-3-4-6-14(13)19/h3-8,11,19H,9-10H2,1-2H3
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n/an/a 2.82E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110204
PNG
(1-Hexyl-5-(2-hydroxy-4-methoxybenzoyl)pyridin-2(1H...)
Show SMILES CCCCCCn1cc(ccc1=O)C(=O)c1ccc(OC)cc1O
Show InChI InChI=1S/C19H23NO4/c1-3-4-5-6-11-20-13-14(7-10-18(20)22)19(23)16-9-8-15(24-2)12-17(16)21/h7-10,12-13,21H,3-6,11H2,1-2H3
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n/an/a 3.41E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110214
PNG
((E)-5-[(2-Hydroxyphenyl)(isopropylimino)methyl]-1-...)
Show SMILES CC(C)\N=C(/c1ccc(=O)n(c1)C(C)C)c1ccccc1O
Show InChI InChI=1S/C18H22N2O2/c1-12(2)19-18(15-7-5-6-8-16(15)21)14-9-10-17(22)20(11-14)13(3)4/h5-13,21H,1-4H3/b19-18+
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n/an/a 3.79E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110205
PNG
(5-(2-Hydroxy-4-methoxybenzoyl)-1-isopropylpyridin-...)
Show SMILES COc1ccc(C(=O)c2ccc(=O)n(c2)C(C)C)c(O)c1
Show InChI InChI=1S/C16H17NO4/c1-10(2)17-9-11(4-7-15(17)19)16(20)13-6-5-12(21-3)8-14(13)18/h4-10,18H,1-3H3
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n/an/a 4.70E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM110203
PNG
(t-Butyl [2-{5-(2,4-dihydroxybenzoyl)-2-oxopyridin-...)
Show SMILES CC(C)(C)OC(=O)NCCn1cc(ccc1=O)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C19H22N2O6/c1-19(2,3)27-18(26)20-8-9-21-11-12(4-7-16(21)24)17(25)14-6-5-13(22)10-15(14)23/h4-7,10-11,22-23H,8-9H2,1-3H3,(H,20,26)
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n/an/a 5.78E+4n/an/an/an/a7.525



University of Delhi, Delhi 110007, India



Assay Description
The kinase reaction was initiated with the incubation of the 2.5 µL of the reaction cocktail (0.7 nM of His6-Src kinase domain in kinase buffer)...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM110206
PNG
(1-[2-(Dimethylamino)ethyl]-5-(2-hydroxy-4-methoxyb...)
Show SMILES COc1ccc(C(=O)c2ccc(=O)n(CCN(C)C)c2)c(O)c1
Show InChI InChI=1S/C17H20N2O4/c1-18(2)8-9-19-11-12(4-7-16(19)21)17(22)14-6-5-13(23-3)10-15(14)20/h4-7,10-11,20H,8-9H2,1-3H3
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+5n/an/an/an/a7.0n/a



University of Delhi, Delhi 110007, India



Assay Description
EGFR was incubated with 8 mM MOPS (pH 7.0), 0.2 mM EDTA, 10 mM MnCl2, 0.1 mg/mL poly(Glu, Tyr) 4:1. MAPK1 was incubated with 25 mM Tris (pH 7.5), 0.0...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM110206
PNG
(1-[2-(Dimethylamino)ethyl]-5-(2-hydroxy-4-methoxyb...)
Show SMILES COc1ccc(C(=O)c2ccc(=O)n(CCN(C)C)c2)c(O)c1
Show InChI InChI=1S/C17H20N2O4/c1-18(2)8-9-19-11-12(4-7-16(19)21)17(22)14-6-5-13(23-3)10-15(14)20/h4-7,10-11,20H,8-9H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+5n/an/an/an/a7.0n/a



University of Delhi, Delhi 110007, India



Assay Description
EGFR was incubated with 8 mM MOPS (pH 7.0), 0.2 mM EDTA, 10 mM MnCl2, 0.1 mg/mL poly(Glu, Tyr) 4:1. MAPK1 was incubated with 25 mM Tris (pH 7.5), 0.0...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM110206
PNG
(1-[2-(Dimethylamino)ethyl]-5-(2-hydroxy-4-methoxyb...)
Show SMILES COc1ccc(C(=O)c2ccc(=O)n(CCN(C)C)c2)c(O)c1
Show InChI InChI=1S/C17H20N2O4/c1-18(2)8-9-19-11-12(4-7-16(19)21)17(22)14-6-5-13(23-3)10-15(14)20/h4-7,10-11,20H,8-9H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+5n/an/an/an/a7.0n/a



University of Delhi, Delhi 110007, India



Assay Description
EGFR was incubated with 8 mM MOPS (pH 7.0), 0.2 mM EDTA, 10 mM MnCl2, 0.1 mg/mL poly(Glu, Tyr) 4:1. MAPK1 was incubated with 25 mM Tris (pH 7.5), 0.0...


Bioorg Chem 53: 75-82 (2014)


Article DOI: 10.1016/j.bioorg.2014.02.001
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%