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PubMed code 20797871

Compile data set for download or QSAR
Found 18 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
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326519
PNG
((E)-N-(4-(3-chloro-4-fluorophenylamino)-3-cyano-7-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNCC#C
Show InChI InChI=1S/C25H21ClFN5O2/c1-3-9-29-10-5-6-24(33)32-22-12-18-21(13-23(22)34-4-2)30-15-16(14-28)25(18)31-17-7-8-20(27)19(26)11-17/h1,5-8,11-13,15,29H,4,9-10H2,2H3,(H,30,31)(H,32,33)/b6-5+
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n/an/a 0.0300n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
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 0.240n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326514
PNG
((E)-4-(Methylamino)-but-2-enoic acid [4-(3-chloro-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNC
Show InChI InChI=1S/C23H21ClFN5O2/c1-3-32-21-11-19-16(10-20(21)30-22(31)5-4-8-27-2)23(14(12-26)13-28-19)29-15-6-7-18(25)17(24)9-15/h4-7,9-11,13,27H,3,8H2,1-2H3,(H,28,29)(H,30,31)/b5-4+
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n/an/a 0.25n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326513
PNG
((E)-4-Methylamino-but-2-enoicacid[4-(3-chloro-4-fl...)
Show SMILES CNC\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCF)C#N
Show InChI InChI=1S/C23H20ClF2N5O2/c1-28-7-2-3-22(32)31-20-10-16-19(11-21(20)33-8-6-25)29-13-14(12-27)23(16)30-15-4-5-18(26)17(24)9-15/h2-5,9-11,13,28H,6-8H2,1H3,(H,29,30)(H,31,32)/b3-2+
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n/an/a 0.290n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326517
PNG
((E)-4-[(4-Fluorobenzyl)methylamino]-but-2-enoic ac...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)Cc1ccc(F)cc1
Show InChI InChI=1S/C30H26ClF2N5O2/c1-3-40-28-15-26-23(30(20(16-34)17-35-26)36-22-10-11-25(33)24(31)13-22)14-27(28)37-29(39)5-4-12-38(2)18-19-6-8-21(32)9-7-19/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,35,36)(H,37,39)/b5-4+
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n/an/a 0.570n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326518
PNG
((E)-4-[(2-Fluoroethyl)methylamino]-but-2-enoic aci...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)CCF
Show InChI InChI=1S/C25H24ClF2N5O2/c1-3-35-23-13-21-18(12-22(23)32-24(34)5-4-9-33(2)10-8-27)25(16(14-29)15-30-21)31-17-6-7-20(28)19(26)11-17/h4-7,11-13,15H,3,8-10H2,1-2H3,(H,30,31)(H,32,34)/b5-4+
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n/an/a 0.800n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM3303
PNG
(4-Anilinoquinazoline deriv. 54 | 4-N-(3-bromopheny...)
Show SMILES Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
Show InChI InChI=1S/C14H12BrN5/c15-8-2-1-3-9(4-8)20-14-10-5-11(16)12(17)6-13(10)18-7-19-14/h1-7H,16-17H2,(H,18,19,20)
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n/an/a 0.810n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326516
PNG
((E)-4-{[1-(2-Fluoroethyl)-1H-[1,2,3]triazol-4-ylme...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNCc1cn(CCF)nn1
Show InChI InChI=1S/C27H25ClF2N8O2/c1-2-40-25-12-23-20(27(17(13-31)14-33-23)34-18-5-6-22(30)21(28)10-18)11-24(25)35-26(39)4-3-8-32-15-19-16-38(9-7-29)37-36-19/h3-6,10-12,14,16,32H,2,7-9,15H2,1H3,(H,33,34)(H,35,39)/b4-3+
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n/an/a 1.81n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326515
PNG
((E)-N-[4-(3-Chloro-4-fluorophenylamino)-3-cyano-7-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\c1cn(CCF)nn1
Show InChI InChI=1S/C25H20ClF2N7O2/c1-2-37-23-11-21-18(10-22(23)32-24(36)6-4-17-14-35(8-7-27)34-33-17)25(15(12-29)13-30-21)31-16-3-5-20(28)19(26)9-16/h3-6,9-11,13-14H,2,7-8H2,1H3,(H,30,31)(H,32,36)/b6-4+
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n/an/a 4.05n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326514
PNG
((E)-4-(Methylamino)-but-2-enoic acid [4-(3-chloro-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNC
Show InChI InChI=1S/C23H21ClFN5O2/c1-3-32-21-11-19-16(10-20(21)30-22(31)5-4-8-27-2)23(14(12-26)13-28-19)29-15-6-7-18(25)17(24)9-15/h4-7,9-11,13,27H,3,8H2,1-2H3,(H,28,29)(H,30,31)/b5-4+
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n/an/a 5.35n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
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 8.02n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326513
PNG
((E)-4-Methylamino-but-2-enoicacid[4-(3-chloro-4-fl...)
Show SMILES CNC\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCF)C#N
Show InChI InChI=1S/C23H20ClF2N5O2/c1-28-7-2-3-22(32)31-20-10-16-19(11-21(20)33-8-6-25)29-13-14(12-27)23(16)30-15-4-5-18(26)17(24)9-15/h2-5,9-11,13,28H,6-8H2,1H3,(H,29,30)(H,31,32)/b3-2+
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n/an/a 8.12n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326517
PNG
((E)-4-[(4-Fluorobenzyl)methylamino]-but-2-enoic ac...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)Cc1ccc(F)cc1
Show InChI InChI=1S/C30H26ClF2N5O2/c1-3-40-28-15-26-23(30(20(16-34)17-35-26)36-22-10-11-25(33)24(31)13-22)14-27(28)37-29(39)5-4-12-38(2)18-19-6-8-21(32)9-7-19/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,35,36)(H,37,39)/b5-4+
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n/an/a 16.5n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326516
PNG
((E)-4-{[1-(2-Fluoroethyl)-1H-[1,2,3]triazol-4-ylme...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNCc1cn(CCF)nn1
Show InChI InChI=1S/C27H25ClF2N8O2/c1-2-40-25-12-23-20(27(17(13-31)14-33-23)34-18-5-6-22(30)21(28)10-18)11-24(25)35-26(39)4-3-8-32-15-19-16-38(9-7-29)37-36-19/h3-6,10-12,14,16,32H,2,7-9,15H2,1H3,(H,33,34)(H,35,39)/b4-3+
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n/an/a 22.0n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326518
PNG
((E)-4-[(2-Fluoroethyl)methylamino]-but-2-enoic aci...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)CCF
Show InChI InChI=1S/C25H24ClF2N5O2/c1-3-35-23-13-21-18(12-22(23)32-24(34)5-4-9-33(2)10-8-27)25(16(14-29)15-30-21)31-17-6-7-20(28)19(26)11-17/h4-7,11-13,15H,3,8-10H2,1-2H3,(H,30,31)(H,32,34)/b5-4+
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n/an/a 23.0n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326519
PNG
((E)-N-(4-(3-chloro-4-fluorophenylamino)-3-cyano-7-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNCC#C
Show InChI InChI=1S/C25H21ClFN5O2/c1-3-9-29-10-5-6-24(33)32-22-12-18-21(13-23(22)34-4-2)30-15-16(14-28)25(18)31-17-7-8-20(27)19(26)11-17/h1,5-8,11-13,15,29H,4,9-10H2,2H3,(H,30,31)(H,32,33)/b6-5+
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n/an/a 60.2n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM3303
PNG
(4-Anilinoquinazoline deriv. 54 | 4-N-(3-bromopheny...)
Show SMILES Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
Show InChI InChI=1S/C14H12BrN5/c15-8-2-1-3-9(4-8)20-14-10-5-11(16)12(17)6-13(10)18-7-19-14/h1-7H,16-17H2,(H,18,19,20)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50326515
PNG
((E)-N-[4-(3-Chloro-4-fluorophenylamino)-3-cyano-7-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\c1cn(CCF)nn1
Show InChI InChI=1S/C25H20ClF2N7O2/c1-2-37-23-11-21-18(10-22(23)32-24(36)6-4-17-14-35(8-7-27)34-33-17)25(15(12-29)13-30-21)31-16-3-5-20(28)19(26)9-16/h3-6,9-11,13-14H,2,7-8H2,1H3,(H,30,31)(H,32,36)/b6-4+
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n/an/a>1.00E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%