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Compile Data Set for Download or QSAR

Found 24 hits with Last Name = 'rapuano' and Initial = 'ta'   
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
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141149
PNG
((E)-4-Dimethylamino-but-2-enoic acid [4-(3-bromo-p...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3cccc(Br)c3)c(cnc2cn1)C#N
Show InChI InChI=1S/C21H19BrN6O/c1-28(2)8-4-7-20(29)27-19-10-17-18(13-25-19)24-12-14(11-23)21(17)26-16-6-3-5-15(22)9-16/h3-7,9-10,12-13H,8H2,1-2H3,(H,24,26)(H,25,27,29)/b7-4+
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n/an/a 1.90n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141149
PNG
((E)-4-Dimethylamino-but-2-enoic acid [4-(3-bromo-p...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3cccc(Br)c3)c(cnc2cn1)C#N
Show InChI InChI=1S/C21H19BrN6O/c1-28(2)8-4-7-20(29)27-19-10-17-18(13-25-19)24-12-14(11-23)21(17)26-16-6-3-5-15(22)9-16/h3-7,9-10,12-13H,8H2,1-2H3,(H,24,26)(H,25,27,29)/b7-4+
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n/an/a 8.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50122562
PNG
(CHEMBL281300 | N-[4-(3-Bromo-phenylamino)-3-cyano-...)
Show SMILES Brc1cccc(Nc2c(cnc3ccc(NC(=O)C=C)cc23)C#N)c1
Show InChI InChI=1S/C19H13BrN4O/c1-2-18(25)23-15-6-7-17-16(9-15)19(12(10-21)11-22-17)24-14-5-3-4-13(20)8-14/h2-9,11H,1H2,(H,22,24)(H,23,25)
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n/an/a 9.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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n/an/a 15n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50122567
PNG
((E)-4-Dimethylamino-but-2-enoic acid [4-(3-bromo-p...)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C22H20BrN5O/c1-28(2)10-4-7-21(29)26-18-8-9-20-19(12-18)22(15(13-24)14-25-20)27-17-6-3-5-16(23)11-17/h3-9,11-12,14H,10H2,1-2H3,(H,25,27)(H,26,29)/b7-4+
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n/an/a 37.2n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50122562
PNG
(CHEMBL281300 | N-[4-(3-Bromo-phenylamino)-3-cyano-...)
Show SMILES Brc1cccc(Nc2c(cnc3ccc(NC(=O)C=C)cc23)C#N)c1
Show InChI InChI=1S/C19H13BrN4O/c1-2-18(25)23-15-6-7-17-16(9-15)19(12(10-21)11-22-17)24-14-5-3-4-13(20)8-14/h2-9,11H,1H2,(H,22,24)(H,23,25)
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n/an/a 87n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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n/an/a 97.6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50122567
PNG
((E)-4-Dimethylamino-but-2-enoic acid [4-(3-bromo-p...)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C22H20BrN5O/c1-28(2)10-4-7-21(29)26-18-8-9-20-19(12-18)22(15(13-24)14-25-20)27-17-6-3-5-16(23)11-17/h3-9,11-12,14H,10H2,1-2H3,(H,25,27)(H,26,29)/b7-4+
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n/an/a 123n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50122573
PNG
(But-2-ynoic acid [4-(3-bromo-phenylamino)-3-cyano-...)
Show SMILES CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C20H13BrN4O/c1-2-4-19(26)24-16-7-8-18-17(10-16)20(13(11-22)12-23-18)25-15-6-3-5-14(21)9-15/h3,5-10,12H,1H3,(H,23,25)(H,24,26)
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n/an/a 259n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141145
PNG
(But-2-ynoic acid [4-(3-chloro-4-fluoro-phenylamino...)
Show SMILES CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C20H12ClFN4O/c1-2-3-19(27)25-13-5-7-18-15(8-13)20(12(10-23)11-24-18)26-14-4-6-17(22)16(21)9-14/h4-9,11H,1H3,(H,24,26)(H,25,27)
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n/an/a 330n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141148
PNG
(CHEMBL281467 | N-[5-(3-Bromo-phenylamino)-6-cyano-...)
Show SMILES Brc1cccc(Nc2c(cnc3ncc(NC(=O)C=C)cc23)C#N)c1
Show InChI InChI=1S/C18H12BrN5O/c1-2-16(25)23-14-7-15-17(24-13-5-3-4-12(19)6-13)11(8-20)9-21-18(15)22-10-14/h2-7,9-10H,1H2,(H,23,25)(H,21,22,24)
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n/an/a 375n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141148
PNG
(CHEMBL281467 | N-[5-(3-Bromo-phenylamino)-6-cyano-...)
Show SMILES Brc1cccc(Nc2c(cnc3ncc(NC(=O)C=C)cc23)C#N)c1
Show InChI InChI=1S/C18H12BrN5O/c1-2-16(25)23-14-7-15-17(24-13-5-3-4-12(19)6-13)11(8-20)9-21-18(15)22-10-14/h2-7,9-10H,1H2,(H,23,25)(H,21,22,24)
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n/an/a 976n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50122573
PNG
(But-2-ynoic acid [4-(3-bromo-phenylamino)-3-cyano-...)
Show SMILES CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C20H13BrN4O/c1-2-4-19(26)24-16-7-8-18-17(10-16)20(13(11-22)12-23-18)25-15-6-3-5-14(21)9-15/h3,5-10,12H,1H3,(H,23,25)(H,24,26)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141145
PNG
(But-2-ynoic acid [4-(3-chloro-4-fluoro-phenylamino...)
Show SMILES CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C20H12ClFN4O/c1-2-3-19(27)25-13-5-7-18-15(8-13)20(12(10-23)11-24-18)26-14-4-6-17(22)16(21)9-14/h4-9,11H,1H3,(H,24,26)(H,25,27)
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n/an/a 1.03E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141147
PNG
((E)-4-Dimethylamino-but-2-enoic acid [5-(3-bromo-p...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C21H19BrN6O/c1-28(2)8-4-7-19(29)26-17-10-18-20(27-16-6-3-5-15(22)9-16)14(11-23)12-24-21(18)25-13-17/h3-7,9-10,12-13H,8H2,1-2H3,(H,26,29)(H,24,25,27)/b7-4+
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n/an/a 2.04E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141146
PNG
(But-2-ynoic acid [5-(3-chloro-4-fluoro-phenylamino...)
Show SMILES CC#CC(=O)Nc1cnc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C19H11ClFN5O/c1-2-3-17(27)25-13-6-14-18(11(8-22)9-23-19(14)24-10-13)26-12-4-5-16(21)15(20)7-12/h4-7,9-10H,1H3,(H,25,27)(H,23,24,26)
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n/an/a 3.76E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141147
PNG
((E)-4-Dimethylamino-but-2-enoic acid [5-(3-bromo-p...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C21H19BrN6O/c1-28(2)8-4-7-19(29)26-17-10-18-20(27-16-6-3-5-15(22)9-16)14(11-23)12-24-21(18)25-13-17/h3-7,9-10,12-13H,8H2,1-2H3,(H,26,29)(H,24,25,27)/b7-4+
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n/an/a 4.13E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141151
PNG
(But-2-ynoic acid [5-(3-bromo-phenylamino)-6-cyano-...)
Show SMILES CC#CC(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C19H12BrN5O/c1-2-4-17(26)24-15-8-16-18(25-14-6-3-5-13(20)7-14)12(9-21)10-22-19(16)23-11-15/h3,5-8,10-11H,1H3,(H,24,26)(H,22,23,25)
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n/an/a 6.27E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141146
PNG
(But-2-ynoic acid [5-(3-chloro-4-fluoro-phenylamino...)
Show SMILES CC#CC(=O)Nc1cnc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C19H11ClFN5O/c1-2-3-17(27)25-13-6-14-18(11(8-22)9-23-19(14)24-10-13)26-12-4-5-16(21)15(20)7-12/h4-7,9-10H,1H3,(H,25,27)(H,23,24,26)
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n/an/a 6.80E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141152
PNG
(4-(3-Bromo-phenylamino)-6-(2-dimethylamino-ethoxy)...)
Show SMILES CN(C)CCOc1cc2c(Nc3cccc(Br)c3)c(cnc2cn1)C#N
Show InChI InChI=1S/C19H18BrN5O/c1-25(2)6-7-26-18-9-16-17(12-23-18)22-11-13(10-21)19(16)24-15-5-3-4-14(20)8-15/h3-5,8-9,11-12H,6-7H2,1-2H3,(H,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141150
PNG
(4-(3-Chloro-4-fluoro-phenylamino)-6-(2-dimethylami...)
Show SMILES CN(C)CCOc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cn1)C#N
Show InChI InChI=1S/C19H17ClFN5O/c1-26(2)5-6-27-18-8-14-17(11-24-18)23-10-12(9-22)19(14)25-13-3-4-16(21)15(20)7-13/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,23,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141150
PNG
(4-(3-Chloro-4-fluoro-phenylamino)-6-(2-dimethylami...)
Show SMILES CN(C)CCOc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cn1)C#N
Show InChI InChI=1S/C19H17ClFN5O/c1-26(2)5-6-27-18-8-14-17(11-24-18)23-10-12(9-22)19(14)25-13-3-4-16(21)15(20)7-13/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,23,25)
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141151
PNG
(But-2-ynoic acid [5-(3-bromo-phenylamino)-6-cyano-...)
Show SMILES CC#CC(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C19H12BrN5O/c1-2-4-17(26)24-15-8-16-18(25-14-6-3-5-13(20)7-14)12(9-21)10-22-19(16)23-11-15/h3,5-8,10-11H,1H3,(H,24,26)(H,22,23,25)
PDB
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase autophosphorylation


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50141152
PNG
(4-(3-Bromo-phenylamino)-6-(2-dimethylamino-ethoxy)...)
Show SMILES CN(C)CCOc1cc2c(Nc3cccc(Br)c3)c(cnc2cn1)C#N
Show InChI InChI=1S/C19H18BrN5O/c1-25(2)6-7-26-18-9-16-17(12-23-18)22-11-13(10-21)19(16)24-15-5-3-4-14(20)8-15/h3-5,8-9,11-12H,6-7H2,1-2H3,(H,22,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor


Bioorg Med Chem Lett 14: 1411-6 (2004)

More data for this
Ligand-Target Pair