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Compile Data Set for Download or QSAR

Found 171 hits Enz. Inhib. hit(s) with all data for entry = 50008580   
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))		BDBM50520596
PNG
(CHEMBL4558227)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(F)c(Nc2ccccc2P(C)(C)=O)n1
Show InChI InChI=1S/C27H35FN7O3P/c1-8-25(36)30-20-15-21(23(38-5)16-22(20)35(4)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)39(6,7)37/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,36)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fer


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST/His-tagged human FER catalytic domain expressed in baculovirus expression system by Z-LYTE assay

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520588
PNG
(CHEMBL4449391)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H35ClN8O4S/c1-8-25(37)30-20-15-21(23(40-7)16-22(20)36(6)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)41(38,39)35(4)5/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520584
PNG
(CHEMBL4448107)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36FN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human ROS1 cytoplasmic domain expressed in baculovirus expression system by Z-LYTE assay

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length His-tagged human BTK cytoplasmic domain expressed in baculovirus expression system by Z-LYTE assay

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520584
PNG
(CHEMBL4448107)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36FN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520585
PNG
(CHEMBL4581316)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(I)c(Nc2ccccc2P(C)(C)=O)n1
Show InChI InChI=1S/C27H35IN7O3P/c1-8-25(36)30-20-15-21(23(38-5)16-22(20)35(4)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)39(6,7)37/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,36)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520593
PNG
(CHEMBL4520341)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Show InChI InChI=1S/C27H35ClN7O3P/c1-8-25(36)30-20-15-21(23(38-5)16-22(20)35(4)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)39(6,7)37/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,36)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520595
PNG
(CHEMBL4565984)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H35FN8O4S/c1-8-25(37)30-20-15-21(23(40-7)16-22(20)36(6)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)41(38,39)35(4)5/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human ErbB4 cytoplasmic domain expressed in baculovirus expression system by Z-LYTE assay

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520591
PNG
(CHEMBL4467561)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(I)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H35IN8O4S/c1-8-25(37)30-20-15-21(23(40-7)16-22(20)36(6)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)41(38,39)35(4)5/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520595
PNG
(CHEMBL4565984)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H35FN8O4S/c1-8-25(37)30-20-15-21(23(40-7)16-22(20)36(6)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)41(38,39)35(4)5/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Leukocyte tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human LTK cytoplasmic domain (440 to 864 residues) expressed in baculovirus expression system by Z-LYTE assay

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520588
PNG
(CHEMBL4449391)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H35ClN8O4S/c1-8-25(37)30-20-15-21(23(40-7)16-22(20)36(6)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)41(38,39)35(4)5/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50383274
PNG
(CHEMBL1229592 | US10167264, WZ4002 | US9670213, WZ...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520587
PNG
(CHEMBL4540442)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H36N8O4S/c1-8-26(36)30-20-17-21(23(39-7)18-22(20)35(6)16-15-33(2)3)31-27-28-14-13-25(32-27)29-19-11-9-10-12-24(19)40(37,38)34(4)5/h8-14,17-18H,1,15-16H2,2-7H3,(H,30,36)(H2,28,29,31,32)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520594
PNG
(CHEMBL4465103)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(Nc2ccccc2P(C)(C)=O)n1
Show InChI InChI=1S/C27H36N7O3P/c1-8-26(35)30-20-17-21(23(37-5)18-22(20)34(4)16-15-33(2)3)31-27-28-14-13-25(32-27)29-19-11-9-10-12-24(19)38(6,7)36/h8-14,17-18H,1,15-16H2,2-7H3,(H,30,35)(H2,28,29,31,32)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50383274
PNG
(CHEMBL1229592 | US10167264, WZ4002 | US9670213, WZ...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
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n/an/a 5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520591
PNG
(CHEMBL4467561)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(I)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H35IN8O4S/c1-8-25(37)30-20-15-21(23(40-7)16-22(20)36(6)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)41(38,39)35(4)5/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520596
PNG
(CHEMBL4558227)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(F)c(Nc2ccccc2P(C)(C)=O)n1
Show InChI InChI=1S/C27H35FN7O3P/c1-8-25(36)30-20-15-21(23(38-5)16-22(20)35(4)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)39(6,7)37/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,36)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 7n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520585
PNG
(CHEMBL4581316)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(I)c(Nc2ccccc2P(C)(C)=O)n1
Show InChI InChI=1S/C27H35IN7O3P/c1-8-25(36)30-20-15-21(23(38-5)16-22(20)35(4)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)39(6,7)37/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,36)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human InsR (1011 to 1382 residues) expressed in baculovirus expression system by Z-LYTE assay

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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n/an/a 8n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length His-tagged human Blk cytoplasmic domain expressed in Baculovirus expression system by Z-LYTE assay

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520586
PNG
(CHEMBL4531697)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(I)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36IN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520587
PNG
(CHEMBL4540442)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H36N8O4S/c1-8-26(36)30-20-17-21(23(39-7)18-22(20)35(6)16-15-33(2)3)31-27-28-14-13-25(32-27)29-19-11-9-10-12-24(19)40(37,38)34(4)5/h8-14,17-18H,1,15-16H2,2-7H3,(H,30,36)(H2,28,29,31,32)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520593
PNG
(CHEMBL4520341)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Show InChI InChI=1S/C27H35ClN7O3P/c1-8-25(36)30-20-15-21(23(38-5)16-22(20)35(4)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)39(6,7)37/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,36)(H2,29,31,32,33)
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Activated CDC42 kinase 1


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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n/an/a 13n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human TNK2 catalytic/cytoplasmic domain (110 to 476 residues) expressed in baculovirus expression system by Lant...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50520595
PNG
(CHEMBL4565984)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H35FN8O4S/c1-8-25(37)30-20-15-21(23(40-7)16-22(20)36(6)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)41(38,39)35(4)5/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H2,29,31,32,33)
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n/an/a 15n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using Poly G:T (4:1) as subs...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50520584
PNG
(CHEMBL4448107)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36FN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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n/an/a 17n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using Poly G:T (4:1) as subs...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50520588
PNG
(CHEMBL4449391)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H35ClN8O4S/c1-8-25(37)30-20-15-21(23(40-7)16-22(20)36(6)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)41(38,39)35(4)5/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H2,29,31,32,33)
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n/an/a 17n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using Poly G:T (4:1) as subs...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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n/an/a 18n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using Poly G:T (4:1) as subs...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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n/an/a 18n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length GST-tagged human FAK expressed in baculovirus expression system by Z-LYTE assay

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 19n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 20n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using Poly G:T (4:1) as subs...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520592
PNG
(CHEMBL4516287)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H37N7O4S/c1-8-27(36)31-21-17-22(24(39-7)18-23(21)35(6)16-15-34(4)5)32-28-29-14-13-26(33-28)30-20-11-9-10-12-25(20)40(37,38)19(2)3/h8-14,17-19H,1,15-16H2,2-7H3,(H,31,36)(H2,29,30,32,33)
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n/an/a 26n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 28n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T ...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50520587
PNG
(CHEMBL4540442)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H36N8O4S/c1-8-26(36)30-20-17-21(23(39-7)18-22(20)35(6)16-15-33(2)3)31-27-28-14-13-25(32-27)29-19-11-9-10-12-24(19)40(37,38)34(4)5/h8-14,17-18H,1,15-16H2,2-7H3,(H,30,36)(H2,28,29,31,32)
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n/an/a 31n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using Poly G:T (4:1) as subs...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520586
PNG
(CHEMBL4531697)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(I)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36IN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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n/an/a 33n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520594
PNG
(CHEMBL4465103)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(Nc2ccccc2P(C)(C)=O)n1
Show InChI InChI=1S/C27H36N7O3P/c1-8-26(35)30-20-17-21(23(37-5)18-22(20)34(4)16-15-33(2)3)31-27-28-14-13-25(32-27)29-19-11-9-10-12-24(19)38(6,7)36/h8-14,17-18H,1,15-16H2,2-7H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 35n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system us...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50520589
PNG
(CHEMBL4473365)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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n/an/a 37n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human ErbB2 cytoplasmic domain expressed in baculovirus expression system by Z-LYTE assay

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50520591
PNG
(CHEMBL4467561)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(I)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C27H35IN8O4S/c1-8-25(37)30-20-15-21(23(40-7)16-22(20)36(6)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)41(38,39)35(4)5/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H2,29,31,32,33)
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n/an/a 38n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using Poly G:T (4:1) as subs...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50520593
PNG
(CHEMBL4520341)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Show InChI InChI=1S/C27H35ClN7O3P/c1-8-25(36)30-20-15-21(23(38-5)16-22(20)35(4)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)39(6,7)37/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,36)(H2,29,31,32,33)
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n/an/a 40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using Poly G:T (4:1) as subs...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50520585
PNG
(CHEMBL4581316)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(I)c(Nc2ccccc2P(C)(C)=O)n1
Show InChI InChI=1S/C27H35IN7O3P/c1-8-25(36)30-20-15-21(23(38-5)16-22(20)35(4)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)39(6,7)37/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,36)(H2,29,31,32,33)
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n/an/a 41n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using Poly G:T (4:1) as subs...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520584
PNG
(CHEMBL4448107)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36FN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H2,30,32,33,34)
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n/an/a 46n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged human EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50520585
PNG
(CHEMBL4581316)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(I)c(Nc2ccccc2P(C)(C)=O)n1
Show InChI InChI=1S/C27H35IN7O3P/c1-8-25(36)30-20-15-21(23(38-5)16-22(20)35(4)14-13-34(2)3)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)39(6,7)37/h8-12,15-17H,1,13-14H2,2-7H3,(H,30,36)(H2,29,31,32,33)
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n/an/a 54n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged human EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:...

Eur J Med Chem 136: 497-510 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.079
BindingDB Entry DOI: 10.7270/Q2WH2TCG
More data for this
Ligand-Target Pair
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