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PubMed code 19028424

Compile data set for download or QSAR
Found 38 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))		BDBM28511
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES NC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C26H21ClFN5O3S/c27-21-10-18(5-7-23(21)35-13-15-2-1-3-16(28)8-15)33-25-24-22(31-14-32-25)11-20(37-24)6-4-17-9-19(12-30-17)36-26(29)34/h1-3,5,7-8,10-11,14,17,19,30H,9,12-13H2,(H2,29,34)(H,31,32,33)/t17-,19-/m1/s1
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n/an/a 16n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28512
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C27H23ClFN5O3S/c1-30-27(35)37-20-10-18(31-13-20)5-7-21-12-23-25(38-21)26(33-15-32-23)34-19-6-8-24(22(28)11-19)36-14-16-3-2-4-17(29)9-16/h2-4,6,8-9,11-12,15,18,20,31H,10,13-14H2,1H3,(H,30,35)(H,32,33,34)/t18-,20-/m1/s1
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n/an/a 20n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28526
PNG
((3R,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCNC(=O)O[C@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21+/m0/s1
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n/an/a 20n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28518
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)N3CCNCC3)cc2Cl)c1 |r|
Show InChI InChI=1S/C30H28ClFN6O3S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)37-29-28-26(35-18-36-29)15-24(42-28)6-4-21-13-23(16-34-21)41-30(39)38-10-8-33-9-11-38/h1-3,5,7,12,14-15,18,21,23,33-34H,8-11,13,16-17H2,(H,35,36,37)/t21-,23-/m1/s1
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n/an/a 20n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28514
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CN(C)C(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-35(2)28(36)38-21-11-19(31-14-21)6-8-22-13-24-26(39-22)27(33-16-32-24)34-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,11,14-15H2,1-2H3,(H,32,33,34)/t19-,21-/m1/s1
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n/an/a 28n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28522
PNG
((3S,5R)-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-/m0/s1
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n/an/a 32n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28519
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CS(=O)(=O)CCNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C29H27ClFN5O5S2/c1-43(38,39)10-9-32-29(37)41-22-12-20(33-15-22)5-7-23-14-25-27(42-23)28(35-17-34-25)36-21-6-8-26(24(30)13-21)40-16-18-3-2-4-19(31)11-18/h2-4,6,8,11,13-14,17,20,22,33H,9-10,12,15-16H2,1H3,(H,32,37)(H,34,35,36)/t20-,22-/m1/s1
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n/an/a 32n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28513
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21-/m1/s1
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n/an/a 32n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28516
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCN(C)C(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C29H27ClFN5O3S/c1-3-36(2)29(37)39-22-12-20(32-15-22)7-9-23-14-25-27(40-23)28(34-17-33-25)35-21-8-10-26(24(30)13-21)38-16-18-5-4-6-19(31)11-18/h4-6,8,10-11,13-14,17,20,22,32H,3,12,15-16H2,1-2H3,(H,33,34,35)/t20-,22-/m1/s1
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n/an/a 32n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28520
PNG
((3S,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCNC(=O)O[C@@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21-/m0/s1
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n/an/a 32n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28517
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)N3CCCC3)cc2Cl)c1 |r|
Show InChI InChI=1S/C30H27ClFN5O3S/c31-25-14-22(7-9-27(25)39-17-19-4-3-5-20(32)12-19)36-29-28-26(34-18-35-29)15-24(41-28)8-6-21-13-23(16-33-21)40-30(38)37-10-1-2-11-37/h3-5,7,9,12,14-15,18,21,23,33H,1-2,10-11,13,16-17H2,(H,34,35,36)/t21-,23-/m1/s1
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n/an/a 32n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28526
PNG
((3R,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCNC(=O)O[C@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21+/m0/s1
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n/an/a 32n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28519
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CS(=O)(=O)CCNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C29H27ClFN5O5S2/c1-43(38,39)10-9-32-29(37)41-22-12-20(33-15-22)5-7-23-14-25-27(42-23)28(35-17-34-25)36-21-6-8-26(24(30)13-21)40-16-18-3-2-4-19(31)11-18/h2-4,6,8,11,13-14,17,20,22,33H,9-10,12,15-16H2,1H3,(H,32,37)(H,34,35,36)/t20-,22-/m1/s1
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n/an/a 40n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28522
PNG
((3S,5R)-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-/m0/s1
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n/an/a 40n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28521
PNG
((3S,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CN(C)C(=O)O[C@@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-35(2)28(36)38-21-11-19(31-14-21)6-8-22-13-24-26(39-22)27(33-16-32-24)34-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,11,14-15H2,1-2H3,(H,32,33,34)/t19-,21-/m0/s1
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n/an/a 40n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28525
PNG
((3S,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 40n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28511
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES NC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C26H21ClFN5O3S/c27-21-10-18(5-7-23(21)35-13-15-2-1-3-16(28)8-15)33-25-24-22(31-14-32-25)11-20(37-24)6-4-17-9-19(12-30-17)36-26(29)34/h1-3,5,7-8,10-11,14,17,19,30H,9,12-13H2,(H2,29,34)(H,31,32,33)/t17-,19-/m1/s1
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n/an/a 40n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28521
PNG
((3S,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CN(C)C(=O)O[C@@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-35(2)28(36)38-21-11-19(31-14-21)6-8-22-13-24-26(39-22)27(33-16-32-24)34-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,11,14-15H2,1-2H3,(H,32,33,34)/t19-,21-/m0/s1
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n/an/a 40n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28513
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21-/m1/s1
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n/an/a 43n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28520
PNG
((3S,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCNC(=O)O[C@@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21-/m0/s1
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n/an/a 50n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28528
PNG
((3R,5R)-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+/m0/s1
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n/an/a 50n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28516
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCN(C)C(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C29H27ClFN5O3S/c1-3-36(2)29(37)39-22-12-20(32-15-22)7-9-23-14-25-27(40-23)28(34-17-33-25)35-21-8-10-26(24(30)13-21)38-16-18-5-4-6-19(31)11-18/h4-6,8,10-11,13-14,17,20,22,32H,3,12,15-16H2,1-2H3,(H,33,34,35)/t20-,22-/m1/s1
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n/an/a 50n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28512
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C27H23ClFN5O3S/c1-30-27(35)37-20-10-18(31-13-20)5-7-21-12-23-25(38-21)26(33-15-32-23)34-19-6-8-24(22(28)11-19)36-14-16-3-2-4-17(29)9-16/h2-4,6,8-9,11-12,15,18,20,31H,10,13-14H2,1H3,(H,30,35)(H,32,33,34)/t18-,20-/m1/s1
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n/an/a 50n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28515
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCN(CC)C(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C30H29ClFN5O3S/c1-3-37(4-2)30(38)40-23-13-21(33-16-23)8-10-24-15-26-28(41-24)29(35-18-34-26)36-22-9-11-27(25(31)14-22)39-17-19-6-5-7-20(32)12-19/h5-7,9,11-12,14-15,18,21,23,33H,3-4,13,16-17H2,1-2H3,(H,34,35,36)/t21-,23-/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28515
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCN(CC)C(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C30H29ClFN5O3S/c1-3-37(4-2)30(38)40-23-13-21(33-16-23)8-10-24-15-26-28(41-24)29(35-18-34-26)36-22-9-11-27(25(31)14-22)39-17-19-6-5-7-20(32)12-19/h5-7,9,11-12,14-15,18,21,23,33H,3-4,13,16-17H2,1-2H3,(H,34,35,36)/t21-,23-/m1/s1
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n/an/a 63n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28528
PNG
((3R,5R)-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+/m0/s1
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n/an/a 63n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28527
PNG
((3R,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CN(C)C(=O)O[C@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-35(2)28(36)38-21-11-19(31-14-21)6-8-22-13-24-26(39-22)27(33-16-32-24)34-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,11,14-15H2,1-2H3,(H,32,33,34)/t19-,21+/m0/s1
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n/an/a 63n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28524
PNG
((3S,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CN(C)C(=O)O[C@@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-35(2)28(36)38-21-11-19(31-14-21)6-8-22-13-24-26(39-22)27(33-16-32-24)34-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,11,14-15H2,1-2H3,(H,32,33,34)/t19-,21+/m1/s1
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n/an/a 63n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28518
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)N3CCNCC3)cc2Cl)c1 |r|
Show InChI InChI=1S/C30H28ClFN6O3S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)37-29-28-26(35-18-36-29)15-24(42-28)6-4-21-13-23(16-34-21)41-30(39)38-10-8-33-9-11-38/h1-3,5,7,12,14-15,18,21,23,33-34H,8-11,13,16-17H2,(H,35,36,37)/t21-,23-/m1/s1
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n/an/a 63n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28523
PNG
((3S,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCNC(=O)O[C@@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21+/m1/s1
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n/an/a 63n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
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 65n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM28514
PNG
((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CN(C)C(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-35(2)28(36)38-21-11-19(31-14-21)6-8-22-13-24-26(39-22)27(33-16-32-24)34-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,11,14-15H2,1-2H3,(H,32,33,34)/t19-,21-/m1/s1
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n/an/a 68n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28527
PNG
((3R,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CN(C)C(=O)O[C@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-35(2)28(36)38-21-11-19(31-14-21)6-8-22-13-24-26(39-22)27(33-16-32-24)34-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,11,14-15H2,1-2H3,(H,32,33,34)/t19-,21+/m0/s1
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n/an/a 79n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28525
PNG
((3S,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 79n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28524
PNG
((3S,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CN(C)C(=O)O[C@@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-35(2)28(36)38-21-11-19(31-14-21)6-8-22-13-24-26(39-22)27(33-16-32-24)34-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,11,14-15H2,1-2H3,(H,32,33,34)/t19-,21+/m1/s1
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n/an/a 79n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
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 84n/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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28517
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)N3CCCC3)cc2Cl)c1 |r|
Show InChI InChI=1S/C30H27ClFN5O3S/c31-25-14-22(7-9-27(25)39-17-19-4-3-5-20(32)12-19)36-29-28-26(34-18-35-29)15-24(41-28)8-6-21-13-23(16-33-21)40-30(38)37-10-1-2-11-37/h3-5,7,9,12,14-15,18,21,23,33H,1-2,10-11,13,16-17H2,(H,34,35,36)/t21-,23-/m1/s1
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n/an/a 99n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM28523
PNG
((3S,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...)
Show SMILES CCNC(=O)O[C@@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21+/m1/s1
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n/an/a 125n/an/an/an/a7.523



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: 21-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.023
BindingDB Entry DOI: 10.7270/Q2NV9GKZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%