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Compile Data Set for Download or QSAR

Found 60 hits with Last Name = 'affleck' 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
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099960
PNG
((1-Benzyl-1H-indazol-5-yl)-(6,7-dimethoxy-quinazol...)
Show SMILES COc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2cc1OC
Show InChI InChI=1S/C24H21N5O2/c1-30-22-11-19-20(12-23(22)31-2)25-15-26-24(19)28-18-8-9-21-17(10-18)13-27-29(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 1n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of rat Receptor protein-tyrosine kinase erbB2


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 1n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of EGF receptor


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099965
PNG
((1-Benzyl-1H-indazol-5-yl)-quinazolin-4-yl-amine |...)
Show SMILES C(c1ccccc1)n1ncc2cc(Nc3ncnc4ccccc34)ccc12
Show InChI InChI=1S/C22H17N5/c1-2-6-16(7-3-1)14-27-21-11-10-18(12-17(21)13-25-27)26-22-19-8-4-5-9-20(19)23-15-24-22/h1-13,15H,14H2,(H,23,24,26)
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n/an/a 10n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of rat Receptor protein-tyrosine kinase erbB2


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5459
PNG
(6-alkoxy-4-anilinoquinazoline 8e | N-{3-chloro-4-[...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H30ClFN4O4S/c1-39(35,36)14-12-31-11-2-3-13-37-23-8-9-26-24(17-23)28(33-19-32-26)34-22-7-10-27(25(29)16-22)38-18-20-5-4-6-21(30)15-20/h4-10,15-17,19,31H,2-3,11-14,18H2,1H3,(H,32,33,34)
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n/an/a 10n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099969
PNG
((2-Benzyl-1H-benzoimidazol-5-yl)-(6,7-dimethoxy-qu...)
Show SMILES COc1cc2ncnc(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)c2cc1OC
Show InChI InChI=1S/C24H21N5O2/c1-30-21-12-17-19(13-22(21)31-2)25-14-26-24(17)27-16-8-9-18-20(11-16)29-23(28-18)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,28,29)(H,25,26,27)
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Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of rat Receptor protein-tyrosine kinase erbB2


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5456
PNG
(6-alkoxy-4-anilinoquinazoline 8b | N-(3-ethynylphe...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3cccc(c3)C#C)c2c1
Show InChI InChI=1S/C23H26N4O3S/c1-3-18-7-6-8-19(15-18)27-23-21-16-20(9-10-22(21)25-17-26-23)30-13-5-4-11-24-12-14-31(2,28)29/h1,6-10,15-17,24H,4-5,11-14H2,2H3,(H,25,26,27)
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n/an/a 11n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 18n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of erbB2 overexpressing Calu3 cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5460
PNG
(6-alkoxy-4-anilinoquinazoline 8f | N-{1-[(3-fluoro...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c2c1
Show InChI InChI=1S/C29H31FN6O3S/c1-40(37,38)14-12-31-11-2-3-13-39-25-8-9-27-26(17-25)29(33-20-32-27)35-24-7-10-28-22(16-24)18-34-36(28)19-21-5-4-6-23(30)15-21/h4-10,15-18,20,31H,2-3,11-14,19H2,1H3,(H,32,33,35)
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n/an/a 19n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5457
PNG
(6-alkoxy-4-anilinoquinazoline 8c | N-(3-chloro-4-f...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C21H24ClFN4O3S/c1-31(28,29)11-9-24-8-2-3-10-30-16-5-7-20-17(13-16)21(26-14-25-20)27-15-4-6-19(23)18(22)12-15/h4-7,12-14,24H,2-3,8-11H2,1H3,(H,25,26,27)
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n/an/a 20n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4 (HER4)


(Homo sapiens (Human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 20n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of erbB4 receptor


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5460
PNG
(6-alkoxy-4-anilinoquinazoline 8f | N-{1-[(3-fluoro...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c2c1
Show InChI InChI=1S/C29H31FN6O3S/c1-40(37,38)14-12-31-11-2-3-13-39-25-8-9-27-26(17-25)29(33-20-32-27)35-24-7-10-28-22(16-24)18-34-36(28)19-21-5-4-6-23(30)15-21/h4-10,15-18,20,31H,2-3,11-14,19H2,1H3,(H,32,33,35)
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n/an/a 24n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099971
PNG
(CHEMBL288557 | N*4*-(1-Benzyl-1H-indol-5-yl)-pyrid...)
Show SMILES Nc1cc2c(Nc3ccc4n(Cc5ccccc5)ccc4c3)ncnc2cn1
Show InChI InChI=1S/C22H18N6/c23-21-11-18-19(12-24-21)25-14-26-22(18)27-17-6-7-20-16(10-17)8-9-28(20)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H2,23,24)(H,25,26,27)
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n/an/a 26n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of rat Receptor protein-tyrosine kinase erbB2


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099966
PNG
(CHEMBL281006 | N*4*-(1-Benzyl-1H-indazol-5-yl)-pyr...)
Show SMILES Nc1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C21H17N7/c22-20-9-17-18(11-23-20)24-13-25-21(17)27-16-6-7-19-15(8-16)10-26-28(19)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,22,23)(H,24,25,27)
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n/an/a 27n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of rat Receptor protein-tyrosine kinase erbB2


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5459
PNG
(6-alkoxy-4-anilinoquinazoline 8e | N-{3-chloro-4-[...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H30ClFN4O4S/c1-39(35,36)14-12-31-11-2-3-13-37-23-8-9-26-24(17-23)28(33-19-32-26)34-22-7-10-27(25(29)16-22)38-18-20-5-4-6-21(30)15-20/h4-10,15-17,19,31H,2-3,11-14,18H2,1H3,(H,32,33,34)
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n/an/a 27n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099970
PNG
((1-Benzyl-1H-indol-5-yl)-(6,7-dimethoxy-quinazolin...)
Show SMILES COc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ccc4c3)c2cc1OC
Show InChI InChI=1S/C25H22N4O2/c1-30-23-13-20-21(14-24(23)31-2)26-16-27-25(20)28-19-8-9-22-18(12-19)10-11-29(22)15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3,(H,26,27,28)
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n/an/a 49n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of rat Receptor protein-tyrosine kinase erbB2


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099968
PNG
(CHEMBL31653 | N*4*-(2-Benzyl-1H-benzoimidazol-5-yl...)
Show SMILES Nc1cc2c(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)ncnc2cn1
Show InChI InChI=1S/C21H17N7/c22-19-10-15-18(11-23-19)24-12-25-21(15)26-14-6-7-16-17(9-14)28-20(27-16)8-13-4-2-1-3-5-13/h1-7,9-12H,8H2,(H2,22,23)(H,27,28)(H,24,25,26)
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n/an/a 49n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of rat Receptor protein-tyrosine kinase erbB2


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5451
PNG
(6-alkoxy-4-anilinoquinazoline 9a | N-[4-(benzyloxy...)
Show SMILES COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C22H19N3O2/c1-26-19-11-12-21-20(13-19)22(24-15-23-21)25-17-7-9-18(10-8-17)27-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,23,24,25)
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n/an/a 68n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 70n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of erbB2 overexpressing BT 474 cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5450
PNG
(6-alkoxy-4-anilinoquinazoline 8a | N-[4-(benzyloxy...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C28H32N4O4S/c1-37(33,34)18-16-29-15-5-6-17-35-25-13-14-27-26(19-25)28(31-21-30-27)32-23-9-11-24(12-10-23)36-20-22-7-3-2-4-8-22/h2-4,7-14,19,21,29H,5-6,15-18,20H2,1H3,(H,30,31,32)
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n/an/a 74n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5455
PNG
(6-alkoxy-4-anilinoquinazoline 14a | N-{4-[(4-{[4-(...)
Show SMILES FC(F)(F)C(=O)NCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C27H25F3N4O3/c28-27(29,30)26(35)31-14-4-5-15-36-22-12-13-24-23(16-22)25(33-18-32-24)34-20-8-10-21(11-9-20)37-17-19-6-2-1-3-7-19/h1-3,6-13,16,18H,4-5,14-15,17H2,(H,31,35)(H,32,33,34)
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n/an/a 74n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5452
PNG
(6-alkoxy-4-anilinoquinazoline 10a | N-[4-(benzylox...)
Show SMILES C=CCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C24H21N3O2/c1-2-14-28-21-12-13-23-22(15-21)24(26-17-25-23)27-19-8-10-20(11-9-19)29-16-18-6-4-3-5-7-18/h2-13,15,17H,1,14,16H2,(H,25,26,27)
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n/an/a 79n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099967
PNG
((1-Benzyl-1H-indol-5-yl)-quinazolin-4-yl-amine | C...)
Show SMILES C(c1ccccc1)n1ccc2cc(Nc3ncnc4ccccc34)ccc12
Show InChI InChI=1S/C23H18N4/c1-2-6-17(7-3-1)15-27-13-12-18-14-19(10-11-22(18)27)26-23-20-8-4-5-9-21(20)24-16-25-23/h1-14,16H,15H2,(H,24,25,26)
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n/an/a 90n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of rat Receptor protein-tyrosine kinase erbB2


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5458
PNG
(6-alkoxy-4-anilinoquinazoline 8d | N-[4-(benzenesu...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(cc3)S(=O)(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C27H30N4O5S2/c1-37(32,33)18-16-28-15-5-6-17-36-22-11-14-26-25(19-22)27(30-20-29-26)31-21-9-12-24(13-10-21)38(34,35)23-7-3-2-4-8-23/h2-4,7-14,19-20,28H,5-6,15-18H2,1H3,(H,29,30,31)
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n/an/a 93n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5450
PNG
(6-alkoxy-4-anilinoquinazoline 8a | N-[4-(benzyloxy...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C28H32N4O4S/c1-37(33,34)18-16-29-15-5-6-17-35-25-13-14-27-26(19-25)28(31-21-30-27)32-23-9-11-24(12-10-23)36-20-22-7-3-2-4-8-22/h2-4,7-14,19,21,29H,5-6,15-18,20H2,1H3,(H,30,31,32)
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n/an/a 95n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 97n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of erbB2 overexpressing HB4a.e5.2 cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50099966
PNG
(CHEMBL281006 | N*4*-(1-Benzyl-1H-indazol-5-yl)-pyr...)
Show SMILES Nc1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C21H17N7/c22-20-9-17-18(11-23-20)24-13-25-21(17)27-16-6-7-19-15(8-16)10-26-28(19)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,22,23)(H,24,25,27)
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n/an/a 97n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of c-erbB-2 overexpressing HB4a cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5448
PNG
(4-anilinoquinazoline 4a | 4-{[4-(benzyloxy)phenyl]...)
Show SMILES Oc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C21H17N3O2/c25-17-8-11-20-19(12-17)21(23-14-22-20)24-16-6-9-18(10-7-16)26-13-15-4-2-1-3-5-15/h1-12,14,25H,13H2,(H,22,23,24)
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n/an/a 98n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5453
PNG
(6-alkoxy-4-anilinoquinazoline 12a | N-[4-(benzylox...)
Show SMILES CS(=O)(=O)CCNCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C27H30N4O4S/c1-36(32,33)17-15-28-14-5-16-34-24-12-13-26-25(18-24)27(30-20-29-26)31-22-8-10-23(11-9-22)35-19-21-6-3-2-4-7-21/h2-4,6-13,18,20,28H,5,14-17,19H2,1H3,(H,29,30,31)
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n/an/a 104n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5455
PNG
(6-alkoxy-4-anilinoquinazoline 14a | N-{4-[(4-{[4-(...)
Show SMILES FC(F)(F)C(=O)NCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C27H25F3N4O3/c28-27(29,30)26(35)31-14-4-5-15-36-22-12-13-24-23(16-22)25(33-18-32-24)34-20-8-10-21(11-9-20)37-17-19-6-2-1-3-7-19/h1-3,6-13,16,18H,4-5,14-15,17H2,(H,31,35)(H,32,33,34)
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n/an/a 117n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5458
PNG
(6-alkoxy-4-anilinoquinazoline 8d | N-[4-(benzenesu...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(cc3)S(=O)(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C27H30N4O5S2/c1-37(32,33)18-16-28-15-5-6-17-36-22-11-14-26-25(19-22)27(30-20-29-26)31-21-9-12-24(13-10-21)38(34,35)23-7-3-2-4-8-23/h2-4,7-14,19-20,28H,5-6,15-18H2,1H3,(H,29,30,31)
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n/an/a 147n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 210n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of EGF receptor overexpressing HN5 cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5457
PNG
(6-alkoxy-4-anilinoquinazoline 8c | N-(3-chloro-4-f...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C21H24ClFN4O3S/c1-31(28,29)11-9-24-8-2-3-10-30-16-5-7-20-17(13-16)21(26-14-25-20)27-15-4-6-19(23)18(22)12-15/h4-7,12-14,24H,2-3,8-11H2,1H3,(H,25,26,27)
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n/an/a 210n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5456
PNG
(6-alkoxy-4-anilinoquinazoline 8b | N-(3-ethynylphe...)
Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3cccc(c3)C#C)c2c1
Show InChI InChI=1S/C23H26N4O3S/c1-3-18-7-6-8-19(15-18)27-23-21-16-20(9-10-22(21)25-17-26-23)30-13-5-4-11-24-12-14-31(2,28)29/h1,6-10,15-17,24H,4-5,11-14H2,2H3,(H,25,26,27)
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n/an/a 234n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5453
PNG
(6-alkoxy-4-anilinoquinazoline 12a | N-[4-(benzylox...)
Show SMILES CS(=O)(=O)CCNCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C27H30N4O4S/c1-36(32,33)17-15-28-14-5-16-34-24-12-13-26-25(18-24)27(30-20-29-26)31-22-8-10-23(11-9-22)35-19-21-6-3-2-4-7-21/h2-4,6-13,18,20,28H,5,14-17,19H2,1H3,(H,29,30,31)
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n/an/a 234n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5448
PNG
(4-anilinoquinazoline 4a | 4-{[4-(benzyloxy)phenyl]...)
Show SMILES Oc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C21H17N3O2/c25-17-8-11-20-19(12-17)21(23-14-22-20)24-16-6-9-18(10-7-16)26-13-15-4-2-1-3-5-15/h1-12,14,25H,13H2,(H,22,23,24)
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n/an/a 263n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5449
PNG
(6-alkoxy-4-anilinoquinazoline 7a | N-{4-[(4-{[4-(b...)
Show SMILES CS(=O)(=O)CCN(CCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H31F3N4O5S/c1-43(39,40)18-16-37(29(38)30(31,32)33)15-5-6-17-41-25-13-14-27-26(19-25)28(35-21-34-27)36-23-9-11-24(12-10-23)42-20-22-7-3-2-4-8-22/h2-4,7-14,19,21H,5-6,15-18,20H2,1H3,(H,34,35,36)
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n/an/a 263n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099961
PNG
((2-Benzyl-2H-indazol-5-yl)-(6,7-dimethoxy-quinazol...)
Show SMILES COc1cc2ncnc(Nc3ccc4nn(Cc5ccccc5)cc4c3)c2cc1OC
Show InChI InChI=1S/C24H21N5O2/c1-30-22-11-19-21(12-23(22)31-2)25-15-26-24(19)27-18-8-9-20-17(10-18)14-29(28-20)13-16-6-4-3-5-7-16/h3-12,14-15H,13H2,1-2H3,(H,25,26,27)
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n/an/a 290n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of rat Receptor protein-tyrosine kinase erbB2


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50099960
PNG
((1-Benzyl-1H-indazol-5-yl)-(6,7-dimethoxy-quinazol...)
Show SMILES COc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2cc1OC
Show InChI InChI=1S/C24H21N5O2/c1-30-22-11-19-20(12-23(22)31-2)25-15-26-24(19)28-18-8-9-21-17(10-18)13-27-29(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 290n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of c-erbB-2 overexpressing HB4a cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5451
PNG
(6-alkoxy-4-anilinoquinazoline 9a | N-[4-(benzyloxy...)
Show SMILES COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C22H19N3O2/c1-26-19-11-12-21-20(13-19)22(24-15-23-21)25-17-7-9-18(10-8-17)27-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,23,24,25)
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n/an/a 309n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5452
PNG
(6-alkoxy-4-anilinoquinazoline 10a | N-[4-(benzylox...)
Show SMILES C=CCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
Show InChI InChI=1S/C24H21N3O2/c1-2-14-28-21-12-13-23-22(15-21)24(26-17-25-23)27-19-8-10-20(11-9-19)29-16-18-6-4-3-5-7-18/h2-13,15,17H,1,14,16H2,(H,25,26,27)
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n/an/a 347n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50099970
PNG
((1-Benzyl-1H-indol-5-yl)-(6,7-dimethoxy-quinazolin...)
Show SMILES COc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ccc4c3)c2cc1OC
Show InChI InChI=1S/C25H22N4O2/c1-30-23-13-20-21(14-24(23)31-2)26-16-27-25(20)28-19-8-9-22-18(12-19)10-11-29(22)15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3,(H,26,27,28)
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n/an/a 350n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of c-erbB-2 overexpressing HB4a cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099963
PNG
(CHEMBL30432 | N*4*-(1-Benzyl-1H-indazol-5-yl)-N*6*...)
Show SMILES CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1
Show InChI InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
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n/an/a 390n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of erbB2 overexpressing Calu3 cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Receptor protein-tyrosine kinase erbB-2


(Rattus norvegicus)
BDBM50099959
PNG
((2-Benzyl-1H-benzoimidazol-5-yl)-quinazolin-4-yl-a...)
Show SMILES C(c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1)c1ccccc1
Show InChI InChI=1S/C22H17N5/c1-2-6-15(7-3-1)12-21-26-19-11-10-16(13-20(19)27-21)25-22-17-8-4-5-9-18(17)23-14-24-22/h1-11,13-14H,12H2,(H,26,27)(H,23,24,25)
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n/an/a 560n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of rat Receptor protein-tyrosine kinase erbB2


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5454
PNG
(6-alkoxy-4-anilinoquinazoline 13a | N-[4-(benzylox...)
Show SMILES CN(CCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)CCS(C)(=O)=O
Show InChI InChI=1S/C28H32N4O4S/c1-32(16-18-37(2,33)34)15-6-17-35-25-13-14-27-26(19-25)28(30-21-29-27)31-23-9-11-24(12-10-23)36-20-22-7-4-3-5-8-22/h3-5,7-14,19,21H,6,15-18,20H2,1-2H3,(H,29,30,31)
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n/an/a 830n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5449
PNG
(6-alkoxy-4-anilinoquinazoline 7a | N-{4-[(4-{[4-(b...)
Show SMILES CS(=O)(=O)CCN(CCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H31F3N4O5S/c1-43(39,40)18-16-37(29(38)30(31,32)33)15-5-6-17-41-25-13-14-27-26(19-25)28(35-21-34-27)36-23-9-11-24(12-10-23)42-20-22-7-3-2-4-8-22/h2-4,7-14,19,21H,5-6,15-18,20H2,1H3,(H,34,35,36)
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n/an/a 977n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50099969
PNG
((2-Benzyl-1H-benzoimidazol-5-yl)-(6,7-dimethoxy-qu...)
Show SMILES COc1cc2ncnc(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)c2cc1OC
Show InChI InChI=1S/C24H21N5O2/c1-30-21-12-17-19(13-22(21)31-2)25-14-26-24(17)27-16-8-9-18-20(11-16)29-23(28-18)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,28,29)(H,25,26,27)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of c-erbB-2 overexpressing HB4a cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50099959
PNG
((2-Benzyl-1H-benzoimidazol-5-yl)-quinazolin-4-yl-a...)
Show SMILES C(c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1)c1ccccc1
Show InChI InChI=1S/C22H17N5/c1-2-6-15(7-3-1)12-21-26-19-11-10-16(13-20(19)27-21)25-22-17-8-4-5-9-18(17)23-14-24-22/h1-11,13-14H,12H2,(H,26,27)(H,23,24,25)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of c-erbB-2 overexpressing HB4a cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50099967
PNG
((1-Benzyl-1H-indol-5-yl)-quinazolin-4-yl-amine | C...)
Show SMILES C(c1ccccc1)n1ccc2cc(Nc3ncnc4ccccc34)ccc12
Show InChI InChI=1S/C23H18N4/c1-2-6-17(7-3-1)15-27-13-12-18-14-19(10-11-22(18)27)26-23-20-8-4-5-9-21(20)24-16-25-23/h1-14,16H,15H2,(H,24,25,26)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of c-erbB-2 overexpressing HB4a cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM5454
PNG
(6-alkoxy-4-anilinoquinazoline 13a | N-[4-(benzylox...)
Show SMILES CN(CCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)CCS(C)(=O)=O
Show InChI InChI=1S/C28H32N4O4S/c1-32(16-18-37(2,33)34)15-6-17-35-25-13-14-27-26(19-25)28(30-21-29-27)31-23-9-11-24(12-10-23)36-20-22-7-4-3-5-8-22/h3-5,7-14,19,21H,6,15-18,20H2,1-2H3,(H,29,30,31)
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n/an/a 1.78E+3n/an/an/an/a7.523



GlaxoSmithKline



Assay Description
Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...


Bioorg Med Chem Lett 13: 637-40 (2003)


Article DOI: 10.1016/s0960-894x(02)01047-8
BindingDB Entry DOI: 10.7270/Q2D21VS2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50099968
PNG
(CHEMBL31653 | N*4*-(2-Benzyl-1H-benzoimidazol-5-yl...)
Show SMILES Nc1cc2c(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)ncnc2cn1
Show InChI InChI=1S/C21H17N7/c22-19-10-15-18(11-23-19)24-12-25-21(15)26-14-6-7-16-17(9-14)28-20(27-16)8-13-4-2-1-3-5-13/h1-7,9-12H,8H2,(H2,22,23)(H,27,28)(H,24,25,26)
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n/an/a 1.86E+3n/an/an/an/an/an/a



Research Biomet. Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of c-erbB-2 overexpressing HB4a cell proliferation


Bioorg Med Chem Lett 11: 1401-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00219-0
BindingDB Entry DOI: 10.7270/Q2W37VKB
More data for this
Ligand-Target Pair
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