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Compile Data Set for Download or QSAR

Found 34 hits Enz. Inhib. hit(s) with all data for entry = 50030257   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM27973
PNG
(6-Ethynylthieno[3,2-d]pyrimidine, 8 | N-{3-chloro-...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@H]3CCCN3)cc2Cl)c1 |r|
Show InChI InChI=1S/C25H20ClFN4OS/c26-21-12-19(7-9-23(21)32-14-16-3-1-4-17(27)11-16)31-25-24-22(29-15-30-25)13-20(33-24)8-6-18-5-2-10-28-18/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31)/t18-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293255
PNG
((3R,5S)-5-((4-(3-chloro-4-(3-fluorobenzyloxy)pheny...)
Show SMILES O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C25H20ClFN4O2S/c26-21-10-18(5-7-23(21)33-13-15-2-1-3-16(27)8-15)31-25-24-22(29-14-30-25)11-20(34-24)6-4-17-9-19(32)12-28-17/h1-3,5,7-8,10-11,14,17,19,28,32H,9,12-13H2,(H,29,30,31)/t17-,19-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM27973
PNG
(6-Ethynylthieno[3,2-d]pyrimidine, 8 | N-{3-chloro-...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@H]3CCCN3)cc2Cl)c1 |r|
Show InChI InChI=1S/C25H20ClFN4OS/c26-21-12-19(7-9-23(21)32-14-16-3-1-4-17(27)11-16)31-25-24-22(29-15-30-25)13-20(33-24)8-6-18-5-2-10-28-18/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31)/t18-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293255
PNG
((3R,5S)-5-((4-(3-chloro-4-(3-fluorobenzyloxy)pheny...)
Show SMILES O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C25H20ClFN4O2S/c26-21-10-18(5-7-23(21)33-13-15-2-1-3-16(27)8-15)31-25-24-22(29-14-30-25)11-20(34-24)6-4-17-9-19(32)12-28-17/h1-3,5,7-8,10-11,14,17,19,28,32H,9,12-13H2,(H,29,30,31)/t17-,19-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
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



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
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/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
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/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293253
PNG
((R)-1-(2-((4-(3-chloro-4-(3-fluorobenzyloxy)phenyl...)
Show SMILES CC(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C27H22ClFN4O2S/c1-17(34)33-11-3-6-21(33)8-9-22-14-24-26(36-22)27(31-16-30-24)32-20-7-10-25(23(28)13-20)35-15-18-4-2-5-19(29)12-18/h2,4-5,7,10,12-14,16,21H,3,6,11,15H2,1H3,(H,30,31,32)/t21-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293257
PNG
((3R,5S)-5-((4-(3-chloro-4-(3-fluorobenzyloxy)pheny...)
Show SMILES CS(=O)(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C26H22ClFN4O4S2/c1-38(33,34)36-20-10-18(29-13-20)5-7-21-12-23-25(37-21)26(31-15-30-23)32-19-6-8-24(22(27)11-19)35-14-16-3-2-4-17(28)9-16/h2-4,6,8-9,11-12,15,18,20,29H,10,13-14H2,1H3,(H,30,31,32)/t18-,20-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
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



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293261
PNG
(CHEMBL501705 | N-((3R,5S)-5-((4-(3-chloro-4-(3-flu...)
Show SMILES CCS(=O)(=O)N[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C27H25ClFN5O3S2/c1-2-39(35,36)34-21-11-19(30-14-21)6-8-22-13-24-26(38-22)27(32-16-31-24)33-20-7-9-25(23(28)12-20)37-15-17-4-3-5-18(29)10-17/h3-5,7,9-10,12-13,16,19,21,30,34H,2,11,14-15H2,1H3,(H,31,32,33)/t19-,21-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
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/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293250
PNG
((S)-N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-(py...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3CCCN3)cc2Cl)c1 |r|
Show InChI InChI=1S/C25H20ClFN4OS/c26-21-12-19(7-9-23(21)32-14-16-3-1-4-17(27)11-16)31-25-24-22(29-15-30-25)13-20(33-24)8-6-18-5-2-10-28-18/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31)/t18-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293253
PNG
((R)-1-(2-((4-(3-chloro-4-(3-fluorobenzyloxy)phenyl...)
Show SMILES CC(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C27H22ClFN4O2S/c1-17(34)33-11-3-6-21(33)8-9-22-14-24-26(36-22)27(31-16-30-24)32-20-7-10-25(23(28)13-20)35-15-18-4-2-5-19(29)12-18/h2,4-5,7,10,12-14,16,21H,3,6,11,15H2,1H3,(H,30,31,32)/t21-/m1/s1
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n/an/a 58n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293260
PNG
(CHEMBL525805 | ethyl (3R,5S)-5-((4-(3-chloro-4-(3-...)
Show SMILES CCOC(=O)N[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-37-28(36)35-21-11-19(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)38-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,2,11,14-15H2,1H3,(H,35,36)(H,32,33,34)/t19-,21-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293258
PNG
((3R,5S)-5-((4-(3-chloro-4-(3-fluorobenzyloxy)pheny...)
Show SMILES CCC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H24ClFN4O3S/c1-2-26(35)37-21-11-19(31-14-21)6-8-22-13-24-27(38-22)28(33-16-32-24)34-20-7-9-25(23(29)12-20)36-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,2,11,14-15H2,1H3,(H,32,33,34)/t19-,21-/m1/s1
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
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/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
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



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293260
PNG
(CHEMBL525805 | ethyl (3R,5S)-5-((4-(3-chloro-4-(3-...)
Show SMILES CCOC(=O)N[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-37-28(36)35-21-11-19(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)38-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,2,11,14-15H2,1H3,(H,35,36)(H,32,33,34)/t19-,21-/m1/s1
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n/an/a 78n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293257
PNG
((3R,5S)-5-((4-(3-chloro-4-(3-fluorobenzyloxy)pheny...)
Show SMILES CS(=O)(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C26H22ClFN4O4S2/c1-38(33,34)36-20-10-18(29-13-20)5-7-21-12-23-25(37-21)26(31-15-30-23)32-19-6-8-24(22(27)11-19)35-14-16-3-2-4-17(28)9-16/h2-4,6,8-9,11-12,15,18,20,29H,10,13-14H2,1H3,(H,30,31,32)/t18-,20-/m1/s1
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n/an/a 81n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
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



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293261
PNG
(CHEMBL501705 | N-((3R,5S)-5-((4-(3-chloro-4-(3-flu...)
Show SMILES CCS(=O)(=O)N[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C27H25ClFN5O3S2/c1-2-39(35,36)34-21-11-19(30-14-21)6-8-22-13-24-26(38-22)27(32-16-31-24)33-20-7-9-25(23(28)12-20)37-15-17-4-3-5-18(29)10-17/h3-5,7,9-10,12-13,16,19,21,30,34H,2,11,14-15H2,1H3,(H,31,32,33)/t19-,21-/m1/s1
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n/an/a 87n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293252
PNG
((R)-N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-((1...)
Show SMILES CS(=O)(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C26H22ClFN4O3S2/c1-37(33,34)32-11-3-6-20(32)8-9-21-14-23-25(36-21)26(30-16-29-23)31-19-7-10-24(22(27)13-19)35-15-17-4-2-5-18(28)12-17/h2,4-5,7,10,12-14,16,20H,3,6,11,15H2,1H3,(H,29,30,31)/t20-/m1/s1
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n/an/a 88n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293258
PNG
((3R,5S)-5-((4-(3-chloro-4-(3-fluorobenzyloxy)pheny...)
Show SMILES CCC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H24ClFN4O3S/c1-2-26(35)37-21-11-19(31-14-21)6-8-22-13-24-27(38-22)28(33-16-32-24)34-20-7-9-25(23(29)12-20)36-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,2,11,14-15H2,1H3,(H,32,33,34)/t19-,21-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293256
PNG
(CHEMBL497184 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CCO[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C27H24ClFN4O2S/c1-2-34-21-11-19(30-14-21)6-8-22-13-24-26(36-22)27(32-16-31-24)33-20-7-9-25(23(28)12-20)35-15-17-4-3-5-18(29)10-17/h3-5,7,9-10,12-13,16,19,21,30H,2,11,14-15H2,1H3,(H,31,32,33)/t19-,21-/m1/s1
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n/an/a 98n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293250
PNG
((S)-N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-(py...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3CCCN3)cc2Cl)c1 |r|
Show InChI InChI=1S/C25H20ClFN4OS/c26-21-12-19(7-9-23(21)32-14-16-3-1-4-17(27)11-16)31-25-24-22(29-15-30-25)13-20(33-24)8-6-18-5-2-10-28-18/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31)/t18-/m0/s1
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n/an/a 109n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293251
PNG
((R)-N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-((1...)
Show SMILES COCCN1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H26ClFN4O2S/c1-35-13-12-34-11-3-6-22(34)8-9-23-16-25-27(37-23)28(32-18-31-25)33-21-7-10-26(24(29)15-21)36-17-19-4-2-5-20(30)14-19/h2,4-5,7,10,14-16,18,22H,3,6,11-13,17H2,1H3,(H,31,32,33)/t22-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293256
PNG
(CHEMBL497184 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CCO[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C27H24ClFN4O2S/c1-2-34-21-11-19(30-14-21)6-8-22-13-24-26(36-22)27(32-16-31-24)33-20-7-9-25(23(28)12-20)35-15-17-4-3-5-18(29)10-17/h3-5,7,9-10,12-13,16,19,21,30H,2,11,14-15H2,1H3,(H,31,32,33)/t19-,21-/m1/s1
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n/an/a 115n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293254
PNG
((R)-methyl 2-((4-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES COC(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C27H22ClFN4O3S/c1-35-27(34)33-11-3-6-20(33)8-9-21-14-23-25(37-21)26(31-16-30-23)32-19-7-10-24(22(28)13-19)36-15-17-4-2-5-18(29)12-17/h2,4-5,7,10,12-14,16,20H,3,6,11,15H2,1H3,(H,30,31,32)/t20-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293252
PNG
((R)-N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-((1...)
Show SMILES CS(=O)(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C26H22ClFN4O3S2/c1-37(33,34)32-11-3-6-20(32)8-9-21-14-23-25(36-21)26(30-16-29-23)31-19-7-10-24(22(27)13-19)35-15-17-4-2-5-18(28)12-17/h2,4-5,7,10,12-14,16,20H,3,6,11,15H2,1H3,(H,29,30,31)/t20-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293251
PNG
((R)-N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-((1...)
Show SMILES COCCN1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H26ClFN4O2S/c1-35-13-12-34-11-3-6-22(34)8-9-23-16-25-27(37-23)28(32-18-31-25)33-21-7-10-26(24(29)15-21)36-17-19-4-2-5-20(30)14-19/h2,4-5,7,10,14-16,18,22H,3,6,11-13,17H2,1H3,(H,31,32,33)/t22-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293259
PNG
((3R,5S)-5-((4-(3-chloro-4-(3-fluorobenzyloxy)pheny...)
Show SMILES CCOC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H24ClFN4O4S/c1-2-36-28(35)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,2,11,14-15H2,1H3,(H,32,33,34)/t19-,21-/m1/s1
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n/an/a 135n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293254
PNG
((R)-methyl 2-((4-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES COC(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C27H22ClFN4O3S/c1-35-27(34)33-11-3-6-20(33)8-9-21-14-23-25(37-21)26(31-16-30-23)32-19-7-10-24(22(28)13-19)36-15-17-4-2-5-18(29)12-17/h2,4-5,7,10,12-14,16,20H,3,6,11,15H2,1H3,(H,30,31,32)/t20-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50293259
PNG
((3R,5S)-5-((4-(3-chloro-4-(3-fluorobenzyloxy)pheny...)
Show SMILES CCOC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r|
Show InChI InChI=1S/C28H24ClFN4O4S/c1-2-36-28(35)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,2,11,14-15H2,1H3,(H,32,33,34)/t19-,21-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 141n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair