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PubMed code 19208477

Compile data set for download or QSAR
Found 44 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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28502
PNG
((3R,5S)-5-{2-[4-({1-[(3-fluorophenyl)methyl]-1H-in...)
Show SMILES Fc1cccc(Cn2ncc3cc(Nc4ncnc5cc(sc45)C#C[C@@H]4C[C@H](CN4)OC(=O)N4CCOCC4)ccc23)c1 |r|
Show InChI InChI=1S/C31H28FN7O3S/c32-22-3-1-2-20(12-22)18-39-28-7-5-24(13-21(28)16-36-39)37-30-29-27(34-19-35-30)15-26(43-29)6-4-23-14-25(17-33-23)42-31(40)38-8-10-41-11-9-38/h1-3,5,7,12-13,15-16,19,23,25,33H,8-11,14,17-18H2,(H,34,35,37)/t23-,25-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28502
PNG
((3R,5S)-5-{2-[4-({1-[(3-fluorophenyl)methyl]-1H-in...)
Show SMILES Fc1cccc(Cn2ncc3cc(Nc4ncnc5cc(sc45)C#C[C@@H]4C[C@H](CN4)OC(=O)N4CCOCC4)ccc23)c1 |r|
Show InChI InChI=1S/C31H28FN7O3S/c32-22-3-1-2-20(12-22)18-39-28-7-5-24(13-21(28)16-36-39)37-30-29-27(34-19-35-30)15-26(43-29)6-4-23-14-25(17-33-23)42-31(40)38-8-10-41-11-9-38/h1-3,5,7,12-13,15-16,19,23,25,33H,8-11,14,17-18H2,(H,34,35,37)/t23-,25-/m1/s1
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n/an/a 30n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28490
PNG
((3R,5S)-5-[2-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)...)
Show SMILES Clc1cc(Nc2ncnc3cc(sc23)C#C[C@@H]2C[C@H](CN2)OC(=O)N2CCOCC2)ccc1OCc1ccccn1 |r|
Show InChI InChI=1S/C29H27ClN6O4S/c30-24-14-20(5-7-26(24)39-17-21-3-1-2-8-31-21)35-28-27-25(33-18-34-28)15-23(41-27)6-4-19-13-22(16-32-19)40-29(37)36-9-11-38-12-10-36/h1-3,5,7-8,14-15,18-19,22,32H,9-13,16-17H2,(H,33,34,35)/t19-,22-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28503
PNG
((3R,5S)-5-{2-[4-({1-[(2,5-difluorophenyl)methyl]-1...)
Show SMILES Fc1ccc(F)c(Cn2ncc3cc(Nc4ncnc5cc(sc45)C#C[C@@H]4C[C@H](CN4)OC(=O)N4CCOCC4)ccc23)c1 |r|
Show InChI InChI=1S/C31H27F2N7O3S/c32-21-1-5-26(33)20(11-21)17-40-28-6-3-23(12-19(28)15-37-40)38-30-29-27(35-18-36-30)14-25(44-29)4-2-22-13-24(16-34-22)43-31(41)39-7-9-42-10-8-39/h1,3,5-6,11-12,14-15,18,22,24,34H,7-10,13,16-17H2,(H,35,36,38)/t22-,24-/m1/s1
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n/an/a 33n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28503
PNG
((3R,5S)-5-{2-[4-({1-[(2,5-difluorophenyl)methyl]-1...)
Show SMILES Fc1ccc(F)c(Cn2ncc3cc(Nc4ncnc5cc(sc45)C#C[C@@H]4C[C@H](CN4)OC(=O)N4CCOCC4)ccc23)c1 |r|
Show InChI InChI=1S/C31H27F2N7O3S/c32-21-1-5-26(33)20(11-21)17-40-28-6-3-23(12-19(28)15-37-40)38-30-29-27(35-18-36-30)14-25(44-29)4-2-22-13-24(16-34-22)43-31(41)39-7-9-42-10-8-39/h1,3,5-6,11-12,14-15,18,22,24,34H,7-10,13,16-17H2,(H,35,36,38)/t22-,24-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28490
PNG
((3R,5S)-5-[2-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)...)
Show SMILES Clc1cc(Nc2ncnc3cc(sc23)C#C[C@@H]2C[C@H](CN2)OC(=O)N2CCOCC2)ccc1OCc1ccccn1 |r|
Show InChI InChI=1S/C29H27ClN6O4S/c30-24-14-20(5-7-26(24)39-17-21-3-1-2-8-31-21)35-28-27-25(33-18-34-28)15-23(41-27)6-4-19-13-22(16-32-19)40-29(37)36-9-11-38-12-10-36/h1-3,5,7-8,14-15,18-19,22,32H,9-13,16-17H2,(H,33,34,35)/t19-,22-/m1/s1
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n/an/a 50n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28501
PNG
((3R,5S)-5-(2-{4-[(1-benzyl-1H-indazol-5-yl)amino]t...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C31H29N7O3S/c39-31(37-10-12-40-13-11-37)41-25-15-23(32-18-25)6-8-26-16-27-29(42-26)30(34-20-33-27)36-24-7-9-28-22(14-24)17-35-38(28)19-21-4-2-1-3-5-21/h1-5,7,9,14,16-17,20,23,25,32H,10-13,15,18-19H2,(H,33,34,36)/t23-,25-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28498
PNG
((3R,5S)-5-(2-{4-[(4-benzylphenyl)amino]thieno[3,2-...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(Cc4ccccc4)cc3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C30H29N5O3S/c36-30(35-12-14-37-15-13-35)38-25-17-24(31-19-25)10-11-26-18-27-28(39-26)29(33-20-32-27)34-23-8-6-22(7-9-23)16-21-4-2-1-3-5-21/h1-9,18,20,24-25,31H,12-17,19H2,(H,32,33,34)/t24-,25-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28507
PNG
((3R,5S)-5-(2-{4-[(1-benzyl-1H-indol-5-yl)amino]thi...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ccc4c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C32H30N6O3S/c39-32(37-12-14-40-15-13-37)41-26-17-24(33-19-26)6-8-27-18-28-30(42-27)31(35-21-34-28)36-25-7-9-29-23(16-25)10-11-38(29)20-22-4-2-1-3-5-22/h1-5,7,9-11,16,18,21,24,26,33H,12-15,17,19-20H2,(H,34,35,36)/t24-,26-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28491
PNG
((3R,5S)-5-[2-(4-{[3-chloro-4-(1,3-thiazol-4-ylmeth...)
Show SMILES Clc1cc(Nc2ncnc3cc(sc23)C#C[C@@H]2C[C@H](CN2)OC(=O)N2CCOCC2)ccc1OCc1cscn1 |r|
Show InChI InChI=1S/C27H25ClN6O4S2/c28-22-10-18(2-4-24(22)37-13-19-14-39-16-32-19)33-26-25-23(30-15-31-26)11-21(40-25)3-1-17-9-20(12-29-17)38-27(35)34-5-7-36-8-6-34/h2,4,10-11,14-17,20,29H,5-9,12-13H2,(H,30,31,33)/t17-,20-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28494
PNG
((3R,5S)-5-[2-(4-{[3-chloro-4-(pyridin-2-yloxy)phen...)
Show SMILES Clc1cc(Nc2ncnc3cc(sc23)C#C[C@@H]2C[C@H](CN2)OC(=O)N2CCOCC2)ccc1Oc1ccccn1 |r|
Show InChI InChI=1S/C28H25ClN6O4S/c29-22-14-19(5-7-24(22)39-25-3-1-2-8-30-25)34-27-26-23(32-17-33-27)15-21(40-26)6-4-18-13-20(16-31-18)38-28(36)35-9-11-37-12-10-35/h1-3,5,7-8,14-15,17-18,20,31H,9-13,16H2,(H,32,33,34)/t18-,20-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28501
PNG
((3R,5S)-5-(2-{4-[(1-benzyl-1H-indazol-5-yl)amino]t...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C31H29N7O3S/c39-31(37-10-12-40-13-11-37)41-25-15-23(32-18-25)6-8-26-16-27-29(42-26)30(34-20-33-27)36-24-7-9-28-22(14-24)17-35-38(28)19-21-4-2-1-3-5-21/h1-5,7,9,14,16-17,20,23,25,32H,10-13,15,18-19H2,(H,33,34,36)/t23-,25-/m1/s1
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n/an/a 80n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28489
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cc2Cl)c1 |r|
Show InChI InChI=1S/C30H27ClFN5O4S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)36-29-28-26(34-18-35-29)15-24(42-28)6-4-21-13-23(16-33-21)41-30(38)37-8-10-39-11-9-37/h1-3,5,7,12,14-15,18,21,23,33H,8-11,13,16-17H2,(H,34,35,36)/t21-,23-/m1/s1
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n/an/a 80n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28489
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cc2Cl)c1 |r|
Show InChI InChI=1S/C30H27ClFN5O4S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)36-29-28-26(34-18-35-29)15-24(42-28)6-4-21-13-23(16-33-21)41-30(38)37-8-10-39-11-9-37/h1-3,5,7,12,14-15,18,21,23,33H,8-11,13,16-17H2,(H,34,35,36)/t21-,23-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28505
PNG
((3R,5S)-5-{2-[4-({1-[(3-fluorobenzene)sulfonyl]-1H...)
Show SMILES Fc1cccc(c1)S(=O)(=O)n1ncc2cc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)ccc12 |r|
Show InChI InChI=1S/C30H26FN7O5S2/c31-20-2-1-3-25(13-20)45(40,41)38-27-7-5-22(12-19(27)16-35-38)36-29-28-26(33-18-34-29)15-24(44-28)6-4-21-14-23(17-32-21)43-30(39)37-8-10-42-11-9-37/h1-3,5,7,12-13,15-16,18,21,23,32H,8-11,14,17H2,(H,33,34,36)/t21-,23-/m1/s1
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n/an/a 85n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28497
PNG
((3R,5S)-5-[2-(4-{[(3-phenoxyphenyl)methyl]amino}th...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(NCc3cccc(Oc4ccccc4)c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C30H29N5O4S/c36-30(35-11-13-37-14-12-35)39-25-16-22(31-19-25)9-10-26-17-27-28(40-26)29(34-20-33-27)32-18-21-5-4-8-24(15-21)38-23-6-2-1-3-7-23/h1-8,15,17,20,22,25,31H,11-14,16,18-19H2,(H,32,33,34)/t22-,25-/m1/s1
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n/an/a 87n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28507
PNG
((3R,5S)-5-(2-{4-[(1-benzyl-1H-indol-5-yl)amino]thi...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ccc4c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C32H30N6O3S/c39-32(37-12-14-40-15-13-37)41-26-17-24(33-19-26)6-8-27-18-28-30(42-27)31(35-21-34-28)36-25-7-9-29-23(16-25)10-11-38(29)20-22-4-2-1-3-5-22/h1-5,7,9-11,16,18,21,24,26,33H,12-15,17,19-20H2,(H,34,35,36)/t24-,26-/m1/s1
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n/an/a 90n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28504
PNG
((3R,5S)-5-{2-[4-({1-[1-(3-fluorophenyl)ethyl]-1H-i...)
Show SMILES CC(c1cccc(F)c1)n1ncc2cc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)ccc12 |r|
Show InChI InChI=1S/C32H30FN7O3S/c1-20(21-3-2-4-23(33)13-21)40-29-8-6-25(14-22(29)17-37-40)38-31-30-28(35-19-36-31)16-27(44-30)7-5-24-15-26(18-34-24)43-32(41)39-9-11-42-12-10-39/h2-4,6,8,13-14,16-17,19-20,24,26,34H,9-12,15,18H2,1H3,(H,35,36,38)/t20?,24-,26-/m1/s1
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n/an/a 120n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28506
PNG
((3R,5S)-5-[2-(4-{[1-(thiophene-2-sulfonyl)-1H-indo...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(ccc4c3)S(=O)(=O)c3cccs3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C29H26N6O5S3/c36-29(34-9-11-39-12-10-34)40-22-15-20(30-17-22)3-5-23-16-24-27(42-23)28(32-18-31-24)33-21-4-6-25-19(14-21)7-8-35(25)43(37,38)26-2-1-13-41-26/h1-2,4,6-8,13-14,16,18,20,22,30H,9-12,15,17H2,(H,31,32,33)/t20-,22-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28491
PNG
((3R,5S)-5-[2-(4-{[3-chloro-4-(1,3-thiazol-4-ylmeth...)
Show SMILES Clc1cc(Nc2ncnc3cc(sc23)C#C[C@@H]2C[C@H](CN2)OC(=O)N2CCOCC2)ccc1OCc1cscn1 |r|
Show InChI InChI=1S/C27H25ClN6O4S2/c28-22-10-18(2-4-24(22)37-13-19-14-39-16-32-19)33-26-25-23(30-15-31-26)11-21(40-25)3-1-17-9-20(12-29-17)38-27(35)34-5-7-36-8-6-34/h2,4,10-11,14-17,20,29H,5-9,12-13H2,(H,30,31,33)/t17-,20-/m1/s1
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n/an/a 120n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28504
PNG
((3R,5S)-5-{2-[4-({1-[1-(3-fluorophenyl)ethyl]-1H-i...)
Show SMILES CC(c1cccc(F)c1)n1ncc2cc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)ccc12 |r|
Show InChI InChI=1S/C32H30FN7O3S/c1-20(21-3-2-4-23(33)13-21)40-29-8-6-25(14-22(29)17-37-40)38-31-30-28(35-19-36-31)16-27(44-30)7-5-24-15-26(18-34-24)43-32(41)39-9-11-42-12-10-39/h2-4,6,8,13-14,16-17,19-20,24,26,34H,9-12,15,18H2,1H3,(H,35,36,38)/t20?,24-,26-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28506
PNG
((3R,5S)-5-[2-(4-{[1-(thiophene-2-sulfonyl)-1H-indo...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(ccc4c3)S(=O)(=O)c3cccs3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C29H26N6O5S3/c36-29(34-9-11-39-12-10-34)40-22-15-20(30-17-22)3-5-23-16-24-27(42-23)28(32-18-31-24)33-21-4-6-25-19(14-21)7-8-35(25)43(37,38)26-2-1-13-41-26/h1-2,4,6-8,13-14,16,18,20,22,30H,9-12,15,17H2,(H,31,32,33)/t20-,22-/m1/s1
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n/an/a 150n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28497
PNG
((3R,5S)-5-[2-(4-{[(3-phenoxyphenyl)methyl]amino}th...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(NCc3cccc(Oc4ccccc4)c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C30H29N5O4S/c36-30(35-11-13-37-14-12-35)39-25-16-22(31-19-25)9-10-26-17-27-28(40-26)29(34-20-33-27)32-18-21-5-4-8-24(15-21)38-23-6-2-1-3-7-23/h1-8,15,17,20,22,25,31H,11-14,16,18-19H2,(H,32,33,34)/t22-,25-/m1/s1
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n/an/a 180n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28496
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(6-fluoroquinolin-4-...)
Show SMILES Fc1ccc2nccc(Oc3ccc(Nc4ncnc5cc(sc45)C#C[C@@H]4C[C@H](CN4)OC(=O)N4CCOCC4)cc3Cl)c2c1 |r|
Show InChI InChI=1S/C32H26ClFN6O4S/c33-25-15-21(3-6-29(25)44-28-7-8-35-26-5-1-19(34)13-24(26)28)39-31-30-27(37-18-38-31)16-23(45-30)4-2-20-14-22(17-36-20)43-32(41)40-9-11-42-12-10-40/h1,3,5-8,13,15-16,18,20,22,36H,9-12,14,17H2,(H,37,38,39)/t20-,22-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28509
PNG
((3R,5S)-5-[2-(4-{[1-(1,3-thiazol-4-ylmethyl)-1H-in...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(Cc5cscn5)ccc4c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C29H27N7O3S2/c37-29(35-7-9-38-10-8-35)39-23-12-20(30-14-23)1-3-24-13-25-27(41-24)28(32-17-31-25)34-21-2-4-26-19(11-21)5-6-36(26)15-22-16-40-18-33-22/h2,4-6,11,13,16-18,20,23,30H,7-10,12,14-15H2,(H,31,32,34)/t20-,23-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28494
PNG
((3R,5S)-5-[2-(4-{[3-chloro-4-(pyridin-2-yloxy)phen...)
Show SMILES Clc1cc(Nc2ncnc3cc(sc23)C#C[C@@H]2C[C@H](CN2)OC(=O)N2CCOCC2)ccc1Oc1ccccn1 |r|
Show InChI InChI=1S/C28H25ClN6O4S/c29-22-14-19(5-7-24(22)39-25-3-1-2-8-30-25)34-27-26-23(32-17-33-27)15-21(40-26)6-4-18-13-20(16-31-18)38-28(36)35-9-11-37-12-10-35/h1-3,5,7-8,14-15,17-18,20,31H,9-13,16H2,(H,32,33,34)/t18-,20-/m1/s1
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n/an/a 190n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28510
PNG
((3R,5S)-5-(2-{4-[(1-benzyl-3-fluoro-1H-indol-5-yl)...)
Show SMILES Fc1cn(Cc2ccccc2)c2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cc12 |r|
Show InChI InChI=1S/C32H29FN6O3S/c33-27-19-39(18-21-4-2-1-3-5-21)29-9-7-23(15-26(27)29)37-31-30-28(35-20-36-31)16-25(43-30)8-6-22-14-24(17-34-22)42-32(40)38-10-12-41-13-11-38/h1-5,7,9,15-16,19-20,22,24,34H,10-14,17-18H2,(H,35,36,37)/t22-,24-/m1/s1
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n/an/a 210n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28499
PNG
((3R,5S)-5-[2-(4-{[4-(pyridin-2-ylsulfanyl)phenyl]a...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(Sc4ccccn4)cc3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C28H26N6O3S2/c35-28(34-11-13-36-14-12-34)37-21-15-20(30-17-21)6-9-23-16-24-26(39-23)27(32-18-31-24)33-19-4-7-22(8-5-19)38-25-3-1-2-10-29-25/h1-5,7-8,10,16,18,20-21,30H,11-15,17H2,(H,31,32,33)/t20-,21-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28505
PNG
((3R,5S)-5-{2-[4-({1-[(3-fluorobenzene)sulfonyl]-1H...)
Show SMILES Fc1cccc(c1)S(=O)(=O)n1ncc2cc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)ccc12 |r|
Show InChI InChI=1S/C30H26FN7O5S2/c31-20-2-1-3-25(13-20)45(40,41)38-27-7-5-22(12-19(27)16-35-38)36-29-28-26(33-18-34-29)15-24(44-28)6-4-21-14-23(17-32-21)43-30(39)37-8-10-42-11-9-37/h1-3,5,7,12-13,15-16,18,21,23,32H,8-11,14,17H2,(H,33,34,36)/t21-,23-/m1/s1
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n/an/a 230n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28498
PNG
((3R,5S)-5-(2-{4-[(4-benzylphenyl)amino]thieno[3,2-...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(Cc4ccccc4)cc3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C30H29N5O3S/c36-30(35-12-14-37-15-13-35)38-25-17-24(31-19-25)10-11-26-18-27-28(39-26)29(33-20-32-27)34-23-8-6-22(7-9-23)16-21-4-2-1-3-5-21/h1-9,18,20,24-25,31H,12-17,19H2,(H,32,33,34)/t24-,25-/m1/s1
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n/an/a 240n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28510
PNG
((3R,5S)-5-(2-{4-[(1-benzyl-3-fluoro-1H-indol-5-yl)...)
Show SMILES Fc1cn(Cc2ccccc2)c2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cc12 |r|
Show InChI InChI=1S/C32H29FN6O3S/c33-27-19-39(18-21-4-2-1-3-5-21)29-9-7-23(15-26(27)29)37-31-30-28(35-20-36-31)16-25(43-30)8-6-22-14-24(17-34-22)42-32(40)38-10-12-41-13-11-38/h1-5,7,9,15-16,19-20,22,24,34H,10-14,17-18H2,(H,35,36,37)/t22-,24-/m1/s1
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n/an/a 240n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28493
PNG
((3R,5S)-5-[2-(4-{[5-(pyridin-2-yloxy)naphthalen-2-...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4c(Oc5ccccn5)cccc4c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C32H28N6O4S/c39-32(38-12-14-40-15-13-38)41-24-17-22(34-19-24)7-9-25-18-27-30(43-25)31(36-20-35-27)37-23-8-10-26-21(16-23)4-3-5-28(26)42-29-6-1-2-11-33-29/h1-6,8,10-11,16,18,20,22,24,34H,12-15,17,19H2,(H,35,36,37)/t22-,24-/m1/s1
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n/an/a 260n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28496
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(6-fluoroquinolin-4-...)
Show SMILES Fc1ccc2nccc(Oc3ccc(Nc4ncnc5cc(sc45)C#C[C@@H]4C[C@H](CN4)OC(=O)N4CCOCC4)cc3Cl)c2c1 |r|
Show InChI InChI=1S/C32H26ClFN6O4S/c33-25-15-21(3-6-29(25)44-28-7-8-35-26-5-1-19(34)13-24(26)28)39-31-30-27(37-18-38-31)16-23(45-30)4-2-20-14-22(17-36-20)43-32(41)40-9-11-42-12-10-40/h1,3,5-8,13,15-16,18,20,22,36H,9-12,14,17H2,(H,37,38,39)/t20-,22-/m1/s1
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n/an/a 280n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28495
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(5-methyl-1,2-oxazol...)
Show SMILES Cc1cc(Oc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cc2Cl)no1 |r|
Show InChI InChI=1S/C27H25ClN6O5S/c1-16-10-24(33-39-16)38-23-5-3-18(12-21(23)28)32-26-25-22(30-15-31-26)13-20(40-25)4-2-17-11-19(14-29-17)37-27(35)34-6-8-36-9-7-34/h3,5,10,12-13,15,17,19,29H,6-9,11,14H2,1H3,(H,30,31,32)/t17-,19-/m1/s1
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n/an/a 370n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28495
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(5-methyl-1,2-oxazol...)
Show SMILES Cc1cc(Oc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cc2Cl)no1 |r|
Show InChI InChI=1S/C27H25ClN6O5S/c1-16-10-24(33-39-16)38-23-5-3-18(12-21(23)28)32-26-25-22(30-15-31-26)13-20(40-25)4-2-17-11-19(14-29-17)37-27(35)34-6-8-36-9-7-34/h3,5,10,12-13,15,17,19,29H,6-9,11,14H2,1H3,(H,30,31,32)/t17-,19-/m1/s1
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n/an/a 400n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28492
PNG
((3R,5S)-5-{2-[4-({6-[(3-fluorophenyl)methoxy]pyrid...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cn2)c1 |r|
Show InChI InChI=1S/C29H27FN6O4S/c30-20-3-1-2-19(12-20)17-39-26-7-5-22(15-32-26)35-28-27-25(33-18-34-28)14-24(41-27)6-4-21-13-23(16-31-21)40-29(37)36-8-10-38-11-9-36/h1-3,5,7,12,14-15,18,21,23,31H,8-11,13,16-17H2,(H,33,34,35)/t21-,23-/m1/s1
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n/an/a 450n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28500
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)sulf...)
Show SMILES Fc1cccc(Sc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cc2Cl)c1 |r|
Show InChI InChI=1S/C29H25ClFN5O3S2/c30-24-14-20(5-7-26(24)40-22-3-1-2-18(31)12-22)35-28-27-25(33-17-34-28)15-23(41-27)6-4-19-13-21(16-32-19)39-29(37)36-8-10-38-11-9-36/h1-3,5,7,12,14-15,17,19,21,32H,8-11,13,16H2,(H,33,34,35)/t19-,21-/m1/s1
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n/an/a 630n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28509
PNG
((3R,5S)-5-[2-(4-{[1-(1,3-thiazol-4-ylmethyl)-1H-in...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(Cc5cscn5)ccc4c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C29H27N7O3S2/c37-29(35-7-9-38-10-8-35)39-23-12-20(30-14-23)1-3-24-13-25-27(41-24)28(32-17-31-25)34-21-2-4-26-19(11-21)5-6-36(26)15-22-16-40-18-33-22/h2,4-6,11,13,16-18,20,23,30H,7-10,12,14-15H2,(H,31,32,34)/t20-,23-/m1/s1
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n/an/a 680n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28500
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)sulf...)
Show SMILES Fc1cccc(Sc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cc2Cl)c1 |r|
Show InChI InChI=1S/C29H25ClFN5O3S2/c30-24-14-20(5-7-26(24)40-22-3-1-2-18(31)12-22)35-28-27-25(33-17-34-28)15-23(41-27)6-4-19-13-21(16-32-19)39-29(37)36-8-10-38-11-9-36/h1-3,5,7,12,14-15,17,19,21,32H,8-11,13,16H2,(H,33,34,35)/t19-,21-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28493
PNG
((3R,5S)-5-[2-(4-{[5-(pyridin-2-yloxy)naphthalen-2-...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4c(Oc5ccccn5)cccc4c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C32H28N6O4S/c39-32(38-12-14-40-15-13-38)41-24-17-22(34-19-24)7-9-25-18-27-30(43-25)31(36-20-35-27)37-23-8-10-26-21(16-23)4-3-5-28(26)42-29-6-1-2-11-33-29/h1-6,8,10-11,16,18,20,22,24,34H,12-15,17,19H2,(H,35,36,37)/t22-,24-/m1/s1
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n/an/a 1.05E+3n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28499
PNG
((3R,5S)-5-[2-(4-{[4-(pyridin-2-ylsulfanyl)phenyl]a...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(Sc4ccccn4)cc3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C28H26N6O3S2/c35-28(34-11-13-36-14-12-34)37-21-15-20(30-17-21)6-9-23-16-24-26(39-23)27(32-18-31-24)33-19-4-7-22(8-5-19)38-25-3-1-2-10-29-25/h1-5,7-8,10,16,18,20-21,30H,11-15,17H2,(H,31,32,33)/t20-,21-/m1/s1
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n/an/a 1.65E+3n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28492
PNG
((3R,5S)-5-{2-[4-({6-[(3-fluorophenyl)methoxy]pyrid...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cn2)c1 |r|
Show InChI InChI=1S/C29H27FN6O4S/c30-20-3-1-2-19(12-20)17-39-26-7-5-22(15-32-26)35-28-27-25(33-18-34-28)14-24(41-27)6-4-21-13-23(16-31-21)40-29(37)36-8-10-38-11-9-36/h1-3,5,7,12,14-15,18,21,23,31H,8-11,13,16-17H2,(H,33,34,35)/t21-,23-/m1/s1
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n/an/a 2.60E+3n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28508
PNG
((3R,5S)-5-[2-(4-{[1-(2-phenylethyl)-1H-indol-5-yl]...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(CCc5ccccc5)ccc4c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C33H32N6O3S/c40-33(39-14-16-41-17-15-39)42-27-19-25(34-21-27)6-8-28-20-29-31(43-28)32(36-22-35-29)37-26-7-9-30-24(18-26)11-13-38(30)12-10-23-4-2-1-3-5-23/h1-5,7,9,11,13,18,20,22,25,27,34H,10,12,14-17,19,21H2,(H,35,36,37)/t25-,27-/m1/s1
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n/an/a 2.66E+3n/an/an/an/an/an/a



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28508
PNG
((3R,5S)-5-[2-(4-{[1-(2-phenylethyl)-1H-indol-5-yl]...)
Show SMILES O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(CCc5ccccc5)ccc4c3)c2s1)N1CCOCC1 |r|
Show InChI InChI=1S/C33H32N6O3S/c40-33(39-14-16-41-17-15-39)42-27-19-25(34-21-27)6-8-28-20-29-31(43-28)32(36-22-35-29)37-26-7-9-30-24(18-26)11-13-38(30)12-10-23-4-2-1-3-5-23/h1-5,7,9,11,13,18,20,22,25,27,34H,10,12,14-17,19,21H2,(H,35,36,37)/t25-,27-/m1/s1
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n/an/a 3.16E+3n/an/an/an/a7.522



GSK



Assay Description
Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...

Bioorg Med Chem Lett 19: 1332-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.080
BindingDB Entry DOI: 10.7270/Q2SN078S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%