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PubMed code 22101132

Compile data set for download or QSAR
Found 41 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))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 1n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 1n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360457
PNG
(CHEMBL1934623)
Show SMILES CC(C)NCc1ccc(cc1)C#Cc1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C30H28ClFN4O/c1-20(2)33-17-23-9-7-22(8-10-23)11-13-27-21(3)34-19-35-30(27)36-26-12-14-29(28(31)16-26)37-18-24-5-4-6-25(32)15-24/h4-10,12,14-16,19-20,33H,17-18H2,1-3H3,(H,34,35,36)
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Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360459
PNG
(CHEMBL1934625)
Show SMILES CN(C)Cc1ccc(cc1)C#Cc1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C29H26ClFN4O/c1-20-26(13-11-21-7-9-22(10-8-21)17-35(2)3)29(33-19-32-20)34-25-12-14-28(27(30)16-25)36-18-23-5-4-6-24(31)15-23/h4-10,12,14-16,19H,17-18H2,1-3H3,(H,32,33,34)
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n/an/a 7n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360458
PNG
(CHEMBL1934624)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C31H28ClFN4O/c1-22-28(13-11-23-7-9-24(10-8-23)19-37-15-2-3-16-37)31(35-21-34-22)36-27-12-14-30(29(32)18-27)38-20-25-5-4-6-26(33)17-25/h4-10,12,14,17-18,21H,2-3,15-16,19-20H2,1H3,(H,34,35,36)
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Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 9n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 9n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 10n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360457
PNG
(CHEMBL1934623)
Show SMILES CC(C)NCc1ccc(cc1)C#Cc1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C30H28ClFN4O/c1-20(2)33-17-23-9-7-22(8-10-23)11-13-27-21(3)34-19-35-30(27)36-26-12-14-29(28(31)16-26)37-18-24-5-4-6-25(32)15-24/h4-10,12,14-16,19-20,33H,17-18H2,1-3H3,(H,34,35,36)
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Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360456
PNG
(CHEMBL1934622)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)cc1
Show InChI InChI=1S/C30H28ClFN4O3S/c1-21-27(12-10-22-6-8-23(9-7-22)18-33-14-15-40(2,37)38)30(35-20-34-21)36-26-11-13-29(28(31)17-26)39-19-24-4-3-5-25(32)16-24/h3-9,11,13,16-17,20,33H,14-15,18-19H2,1-2H3,(H,34,35,36)
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Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360466
PNG
(CHEMBL1934632)
Show SMILES CC(C)NCc1ccc(\C=C\c2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1
Show InChI InChI=1S/C30H30ClFN4O/c1-20(2)33-17-23-9-7-22(8-10-23)11-13-27-21(3)34-19-35-30(27)36-26-12-14-29(28(31)16-26)37-18-24-5-4-6-25(32)15-24/h4-16,19-20,33H,17-18H2,1-3H3,(H,34,35,36)/b13-11+
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Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360461
PNG
(CHEMBL1934628)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)s1
Show InChI InChI=1S/C29H26ClFN4OS/c1-20-26(11-10-24-8-9-25(37-24)17-35-13-2-3-14-35)29(33-19-32-20)34-23-7-12-28(27(30)16-23)36-18-21-5-4-6-22(31)15-21/h4-9,12,15-16,19H,2-3,13-14,17-18H2,1H3,(H,32,33,34)
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Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360466
PNG
(CHEMBL1934632)
Show SMILES CC(C)NCc1ccc(\C=C\c2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1
Show InChI InChI=1S/C30H30ClFN4O/c1-20(2)33-17-23-9-7-22(8-10-23)11-13-27-21(3)34-19-35-30(27)36-26-12-14-29(28(31)16-26)37-18-24-5-4-6-25(32)15-24/h4-16,19-20,33H,17-18H2,1-3H3,(H,34,35,36)/b13-11+
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Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360458
PNG
(CHEMBL1934624)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C31H28ClFN4O/c1-22-28(13-11-23-7-9-24(10-8-23)19-37-15-2-3-16-37)31(35-21-34-22)36-27-12-14-30(29(32)18-27)38-20-25-5-4-6-26(33)17-25/h4-10,12,14,17-18,21H,2-3,15-16,19-20H2,1H3,(H,34,35,36)
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Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360459
PNG
(CHEMBL1934625)
Show SMILES CN(C)Cc1ccc(cc1)C#Cc1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C29H26ClFN4O/c1-20-26(13-11-21-7-9-22(10-8-21)17-35(2)3)29(33-19-32-20)34-25-12-14-28(27(30)16-25)36-18-23-5-4-6-24(31)15-23/h4-10,12,14-16,19H,17-18H2,1-3H3,(H,32,33,34)
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n/an/a 41n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360463
PNG
(CHEMBL1933083)
Show SMILES CN(C)Cc1cccc(c1)C#Cc1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C29H26ClFN4O/c1-20-26(12-10-21-6-4-7-22(14-21)17-35(2)3)29(33-19-32-20)34-25-11-13-28(27(30)16-25)36-18-23-8-5-9-24(31)15-23/h4-9,11,13-16,19H,17-18H2,1-3H3,(H,32,33,34)
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n/an/a 55n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360453
PNG
(CHEMBL1934626)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
Show InChI InChI=1S/C31H27ClF2N4O/c1-21-27(11-8-22-7-9-24(29(34)16-22)18-38-13-2-3-14-38)31(36-20-35-21)37-26-10-12-30(28(32)17-26)39-19-23-5-4-6-25(33)15-23/h4-7,9-10,12,15-17,20H,2-3,13-14,18-19H2,1H3,(H,35,36,37)
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n/an/a 62n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360463
PNG
(CHEMBL1933083)
Show SMILES CN(C)Cc1cccc(c1)C#Cc1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C29H26ClFN4O/c1-20-26(12-10-21-6-4-7-22(14-21)17-35(2)3)29(33-19-32-20)34-25-11-13-28(27(30)16-25)36-18-23-8-5-9-24(31)15-23/h4-9,11,13-16,19H,17-18H2,1-3H3,(H,32,33,34)
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n/an/a 73n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360462
PNG
(CHEMBL1934629)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ncc(CN2CCCC2)s1
Show InChI InChI=1S/C28H25ClFN5OS/c1-19-24(8-10-27-31-15-23(37-27)16-35-11-2-3-12-35)28(33-18-32-19)34-22-7-9-26(25(29)14-22)36-17-20-5-4-6-21(30)13-20/h4-7,9,13-15,18H,2-3,11-12,16-17H2,1H3,(H,32,33,34)
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n/an/a 74n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360460
PNG
(CHEMBL1934627)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)o1
Show InChI InChI=1S/C29H26ClFN4O2/c1-20-26(11-10-24-8-9-25(37-24)17-35-13-2-3-14-35)29(33-19-32-20)34-23-7-12-28(27(30)16-23)36-18-21-5-4-6-22(31)15-21/h4-9,12,15-16,19H,2-3,13-14,17-18H2,1H3,(H,32,33,34)
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n/an/a 79n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360464
PNG
(CHEMBL1934630)
Show SMILES CC(C)NCc1ccc(OCC#Cc2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1
Show InChI InChI=1S/C31H30ClFN4O2/c1-21(2)34-18-23-9-12-27(13-10-23)38-15-5-8-28-22(3)35-20-36-31(28)37-26-11-14-30(29(32)17-26)39-19-24-6-4-7-25(33)16-24/h4,6-7,9-14,16-17,20-21,34H,15,18-19H2,1-3H3,(H,35,36,37)
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n/an/a 86n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360467
PNG
(CHEMBL1934633)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=C\c1ccc(CNC2CC2)cc1
Show InChI InChI=1S/C30H28ClFN4O/c1-20-27(13-9-21-5-7-22(8-6-21)17-33-25-10-11-25)30(35-19-34-20)36-26-12-14-29(28(31)16-26)37-18-23-3-2-4-24(32)15-23/h2-9,12-16,19,25,33H,10-11,17-18H2,1H3,(H,34,35,36)/b13-9+
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n/an/a 86n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360465
PNG
(CHEMBL1934631)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=C\c1ccc(CNCCS(C)(=O)=O)cc1
Show InChI InChI=1S/C30H30ClFN4O3S/c1-21-27(12-10-22-6-8-23(9-7-22)18-33-14-15-40(2,37)38)30(35-20-34-21)36-26-11-13-29(28(31)17-26)39-19-24-4-3-5-25(32)16-24/h3-13,16-17,20,33H,14-15,18-19H2,1-2H3,(H,34,35,36)/b12-10+
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n/an/a 94n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360467
PNG
(CHEMBL1934633)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=C\c1ccc(CNC2CC2)cc1
Show InChI InChI=1S/C30H28ClFN4O/c1-20-27(13-9-21-5-7-22(8-6-21)17-33-25-10-11-25)30(35-19-34-20)36-26-12-14-29(28(31)16-26)37-18-23-3-2-4-24(32)15-23/h2-9,12-16,19,25,33H,10-11,17-18H2,1H3,(H,34,35,36)/b13-9+
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n/an/a 98n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360462
PNG
(CHEMBL1934629)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ncc(CN2CCCC2)s1
Show InChI InChI=1S/C28H25ClFN5OS/c1-19-24(8-10-27-31-15-23(37-27)16-35-11-2-3-12-35)28(33-18-32-19)34-22-7-9-26(25(29)14-22)36-17-20-5-4-6-21(30)13-20/h4-7,9,13-15,18H,2-3,11-12,16-17H2,1H3,(H,32,33,34)
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n/an/a 110n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360465
PNG
(CHEMBL1934631)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=C\c1ccc(CNCCS(C)(=O)=O)cc1
Show InChI InChI=1S/C30H30ClFN4O3S/c1-21-27(12-10-22-6-8-23(9-7-22)18-33-14-15-40(2,37)38)30(35-20-34-21)36-26-11-13-29(28(31)17-26)39-19-24-4-3-5-25(32)16-24/h3-13,16-17,20,33H,14-15,18-19H2,1-2H3,(H,34,35,36)/b12-10+
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n/an/a 120n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360464
PNG
(CHEMBL1934630)
Show SMILES CC(C)NCc1ccc(OCC#Cc2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1
Show InChI InChI=1S/C31H30ClFN4O2/c1-21(2)34-18-23-9-12-27(13-10-23)38-15-5-8-28-22(3)35-20-36-31(28)37-26-11-14-30(29(32)17-26)39-19-24-6-4-7-25(33)16-24/h4,6-7,9-14,16-17,20-21,34H,15,18-19H2,1-3H3,(H,35,36,37)
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n/an/a 130n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360460
PNG
(CHEMBL1934627)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)o1
Show InChI InChI=1S/C29H26ClFN4O2/c1-20-26(11-10-24-8-9-25(37-24)17-35-13-2-3-14-35)29(33-19-32-20)34-23-7-12-28(27(30)16-23)36-18-21-5-4-6-22(31)15-21/h4-9,12,15-16,19H,2-3,13-14,17-18H2,1H3,(H,32,33,34)
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n/an/a 140n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360461
PNG
(CHEMBL1934628)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)s1
Show InChI InChI=1S/C29H26ClFN4OS/c1-20-26(11-10-24-8-9-25(37-24)17-35-13-2-3-14-35)29(33-19-32-20)34-23-7-12-28(27(30)16-23)36-18-21-5-4-6-22(31)15-21/h4-9,12,15-16,19H,2-3,13-14,17-18H2,1H3,(H,32,33,34)
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n/an/a 180n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360453
PNG
(CHEMBL1934626)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
Show InChI InChI=1S/C31H27ClF2N4O/c1-21-27(11-8-22-7-9-24(29(34)16-22)18-38-13-2-3-14-38)31(36-20-35-21)37-26-10-12-30(28(32)17-26)39-19-23-5-4-6-25(33)15-23/h4-7,9-10,12,15-17,20H,2-3,13-14,18-19H2,1H3,(H,35,36,37)
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n/an/a 190n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360456
PNG
(CHEMBL1934622)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)cc1
Show InChI InChI=1S/C30H28ClFN4O3S/c1-21-27(12-10-22-6-8-23(9-7-22)18-33-14-15-40(2,37)38)30(35-20-34-21)36-26-11-13-29(28(31)17-26)39-19-24-4-3-5-25(32)16-24/h3-9,11,13,16-17,20,33H,14-15,18-19H2,1-2H3,(H,34,35,36)
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n/an/a 220n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 240n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50360455
PNG
(CHEMBL1934621)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccccc1
Show InChI InChI=1S/C26H19ClFN3O/c1-18-23(12-10-19-6-3-2-4-7-19)26(30-17-29-18)31-22-11-13-25(24(27)15-22)32-16-20-8-5-9-21(28)14-20/h2-9,11,13-15,17H,16H2,1H3,(H,29,30,31)
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n/an/a 650n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50360455
PNG
(CHEMBL1934621)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccccc1
Show InChI InChI=1S/C26H19ClFN3O/c1-18-23(12-10-19-6-3-2-4-7-19)26(30-17-29-18)31-22-11-13-25(24(27)15-22)32-16-20-8-5-9-21(28)14-20/h2-9,11,13-15,17H,16H2,1H3,(H,29,30,31)
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n/an/a 750n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 760n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50360453
PNG
(CHEMBL1934626)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
Show InChI InChI=1S/C31H27ClF2N4O/c1-21-27(11-8-22-7-9-24(29(34)16-22)18-38-13-2-3-14-38)31(36-20-35-21)37-26-10-12-30(28(32)17-26)39-19-23-5-4-6-25(33)15-23/h4-7,9-10,12,15-17,20H,2-3,13-14,18-19H2,1H3,(H,35,36,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50360453
PNG
(CHEMBL1934626)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
Show InChI InChI=1S/C31H27ClF2N4O/c1-21-27(11-8-22-7-9-24(29(34)16-22)18-38-13-2-3-14-38)31(36-20-35-21)37-26-10-12-30(28(32)17-26)39-19-23-5-4-6-25(33)15-23/h4-7,9-10,12,15-17,20H,2-3,13-14,18-19H2,1H3,(H,35,36,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50360453
PNG
(CHEMBL1934626)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
Show InChI InChI=1S/C31H27ClF2N4O/c1-21-27(11-8-22-7-9-24(29(34)16-22)18-38-13-2-3-14-38)31(36-20-35-21)37-26-10-12-30(28(32)17-26)39-19-23-5-4-6-25(33)15-23/h4-7,9-10,12,15-17,20H,2-3,13-14,18-19H2,1H3,(H,35,36,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of INSR


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50360453
PNG
(CHEMBL1934626)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
Show InChI InChI=1S/C31H27ClF2N4O/c1-21-27(11-8-22-7-9-24(29(34)16-22)18-38-13-2-3-14-38)31(36-20-35-21)37-26-10-12-30(28(32)17-26)39-19-23-5-4-6-25(33)15-23/h4-7,9-10,12,15-17,20H,2-3,13-14,18-19H2,1H3,(H,35,36,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50360453
PNG
(CHEMBL1934626)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
Show InChI InChI=1S/C31H27ClF2N4O/c1-21-27(11-8-22-7-9-24(29(34)16-22)18-38-13-2-3-14-38)31(36-20-35-21)37-26-10-12-30(28(32)17-26)39-19-23-5-4-6-25(33)15-23/h4-7,9-10,12,15-17,20H,2-3,13-14,18-19H2,1H3,(H,35,36,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%