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Compile Data Set for Download or QSAR

Found 2339 hits of ic50 for UniProtKB: P04626   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383274
PNG
(CHEMBL1229592 | US9670213, WZ4002)
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 0.190n/an/an/an/an/an/a



Technische Universit£t Dortmund

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) T790M/L858R mutant expressed in Sf9 cells pre-incubated fo...


Bioorg Med Chem 23: 2767-80 (2015)


Article DOI: 10.1016/j.bmc.2015.04.038
BindingDB Entry DOI: 10.7270/Q2XG9STH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon19 deletion mutant (unknown origin) by HTRF assay in presence of Km of ATP


J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin) by HTRF assay in presence of Km of ATP


J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50183383
PNG
(CHEMBL3818547)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
Show InChI InChI=1S/C19H15ClFN5O4/c1-29-16-6-13-10(5-14(16)25-18(27)15-7-30-19(28)26-15)17(23-8-22-13)24-9-2-3-12(21)11(20)4-9/h2-6,8,15H,7H2,1H3,(H,25,27)(H,26,28)(H,22,23,24)/t15-/m0/s1
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n/an/a 0.310n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for...


Bioorg Med Chem 24: 3359-70 (2016)


Article DOI: 10.1016/j.bmc.2016.04.046
BindingDB Entry DOI: 10.7270/Q2H133ZJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50183406
PNG
(CHEMBL3818062)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C
Show InChI InChI=1S/C20H17ClFN5O4/c1-9-17(27-20(29)31-9)19(28)26-15-6-11-14(7-16(15)30-2)23-8-24-18(11)25-10-3-4-13(22)12(21)5-10/h3-9,17H,1-2H3,(H,26,28)(H,27,29)(H,23,24,25)/t9-,17+/m1/s1
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n/an/a 0.350n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for...


Bioorg Med Chem 24: 3359-70 (2016)


Article DOI: 10.1016/j.bmc.2016.04.046
BindingDB Entry DOI: 10.7270/Q2H133ZJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50183388
PNG
(CHEMBL3818015)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
Show InChI InChI=1S/C19H16BrN5O4/c1-28-16-7-13-12(6-14(16)24-18(26)15-8-29-19(27)25-15)17(22-9-21-13)23-11-4-2-3-10(20)5-11/h2-7,9,15H,8H2,1H3,(H,24,26)(H,25,27)(H,21,22,23)/t15-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for...


Bioorg Med Chem 24: 3359-70 (2016)


Article DOI: 10.1016/j.bmc.2016.04.046
BindingDB Entry DOI: 10.7270/Q2H133ZJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50166941
PNG
(CHEMBL3797606)
Show SMILES COc1cc(ccc1Nc1ncc(SC)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30N6O3S/c1-5-24(33)28-18-7-6-8-20(15-18)35-25-23(36-4)17-27-26(30-25)29-21-10-9-19(16-22(21)34-3)32-13-11-31(2)12-14-32/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,33)(H,27,29,30)
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n/an/a 0.400n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA


Bioorg Med Chem 24: 2673-80 (2016)


Article DOI: 10.1016/j.bmc.2016.04.032
BindingDB Entry DOI: 10.7270/Q26W9D0T
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50383274
PNG
(CHEMBL1229592 | US9670213, WZ4002)
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 0.420n/an/an/an/an/an/a



Technische Universit£t Dortmund

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human recombinant EGFR catalytic domain (668 to 1210 amino acids) L858R mutant expressed in Sf9 cells pre-incubated for 30 m...


Bioorg Med Chem 23: 2767-80 (2015)


Article DOI: 10.1016/j.bmc.2015.04.038
BindingDB Entry DOI: 10.7270/Q2XG9STH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50030383
PNG
(CHEMBL3344216)
Show SMILES CN(C)[C@H](CS(C)(=O)=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H28ClFN4O4S/c1-36(2)26(17-41(3,37)38)29-12-11-27(40-29)20-7-9-25-23(14-20)30(34-18-33-25)35-22-8-10-28(24(31)15-22)39-16-19-5-4-6-21(32)13-19/h4-15,18,26H,16-17H2,1-3H3,(H,33,34,35)/t26-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Southeast University

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method


Eur J Med Chem 87: 631-42 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.006
BindingDB Entry DOI: 10.7270/Q25B043M
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50182684
PNG
(CHEMBL437890 | N-[4-[(3-bromo-4-fluorophenyl)amino...)
Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Br)c4)ncnc3cn2)CC1
Show InChI InChI=1S/C23H23BrFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50182688
PNG
(CHEMBL204638 | N-[4-[(3-bromo-4-fluorophenyl)amino...)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)C#CCCN4CCOCC4)cc23)cc1Br
Show InChI InChI=1S/C22H20BrFN6O2/c23-17-11-15(4-5-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)3-1-2-6-30-7-9-32-10-8-30/h4-5,11-14H,2,6-10H2,(H,25,29,31)(H,26,27,28)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Southeast University

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M mutant (unknown origin) incubated for 1 hr by spectrophotometric analysis


Bioorg Med Chem 24: 3483-93 (2016)


Article DOI: 10.1016/j.bmc.2016.05.057
BindingDB Entry DOI: 10.7270/Q29G5PQT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 0.637n/an/an/an/an/an/a



Southern Medical University

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R mutant expressed in baculovirus system by z-lyte assay


Eur J Med Chem 118: 276-89 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.026
BindingDB Entry DOI: 10.7270/Q2KH0Q8B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50182697
PNG
(CHEMBL203599 | N-[4-[(3-chloro-4-fluorophenyl)amin...)
Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
Show InChI InChI=1S/C23H23ClFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50166942
PNG
(CHEMBL3798501)
Show SMILES COc1cc(ccc1Nc1ncc(SC)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C27H30N6O4S/c1-5-25(35)29-19-7-6-8-21(15-19)37-26-24(38-4)17-28-27(31-26)30-22-10-9-20(16-23(22)36-3)33-13-11-32(12-14-33)18(2)34/h5-10,15-17H,1,11-14H2,2-4H3,(H,29,35)(H,28,30,31)
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA


Bioorg Med Chem 24: 2673-80 (2016)


Article DOI: 10.1016/j.bmc.2016.04.032
BindingDB Entry DOI: 10.7270/Q26W9D0T
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50182688
PNG
(CHEMBL204638 | N-[4-[(3-bromo-4-fluorophenyl)amino...)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)C#CCCN4CCOCC4)cc23)cc1Br
Show InChI InChI=1S/C22H20BrFN6O2/c23-17-11-15(4-5-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)3-1-2-6-30-7-9-32-10-8-30/h4-5,11-14H,2,6-10H2,(H,25,29,31)(H,26,27,28)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50183391
PNG
(CHEMBL3818563)
Show SMILES CCOc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1NC(=O)[C@@H]1COC(=O)N1
Show InChI InChI=1S/C22H23N5O4/c1-3-30-19-10-16-15(9-17(19)26-21(28)18-11-31-22(29)27-18)20(24-12-23-16)25-13(2)14-7-5-4-6-8-14/h4-10,12-13,18H,3,11H2,1-2H3,(H,26,28)(H,27,29)(H,23,24,25)/t13-,18-/m0/s1
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n/an/a 0.710n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for...


Bioorg Med Chem 24: 3359-70 (2016)


Article DOI: 10.1016/j.bmc.2016.04.046
BindingDB Entry DOI: 10.7270/Q2H133ZJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50182697
PNG
(CHEMBL203599 | N-[4-[(3-chloro-4-fluorophenyl)amin...)
Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
Show InChI InChI=1S/C23H23ClFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ligand stimulated erbB2 autophosphorylation in T24 NIH cells


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50182682
PNG
(CHEMBL203661 | N-[4-[(3-chloro-4-fluorophenyl)amin...)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)C#CCCN4CCOCC4)cc23)cc1Cl
Show InChI InChI=1S/C22H20ClFN6O2/c23-17-11-15(4-5-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)3-1-2-6-30-7-9-32-10-8-30/h4-5,11-14H,2,6-10H2,(H,25,29,31)(H,26,27,28)
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50183395
PNG
(CHEMBL3818289)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)[C@@H]4COC(=O)N4)cc23)cc1Cl
Show InChI InChI=1S/C25H26ClFN6O5/c26-17-10-15(2-3-18(17)27)30-23-16-11-20(31-24(34)21-13-38-25(35)32-21)22(12-19(16)28-14-29-23)37-7-1-4-33-5-8-36-9-6-33/h2-3,10-12,14,21H,1,4-9,13H2,(H,31,34)(H,32,35)(H,28,29,30)/t21-/m0/s1
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n/an/a 0.830n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for...


Bioorg Med Chem 24: 3359-70 (2016)


Article DOI: 10.1016/j.bmc.2016.04.046
BindingDB Entry DOI: 10.7270/Q2H133ZJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50386696
PNG
(CHEMBL2048911)
Show SMILES Clc1cc(Nc2ncnc3ccn(CCNC(=O)[C@@H]4CCCN4)c23)ccc1Oc1cccc2sncc12
Show InChI InChI=1S/C26H24ClN7O2S/c27-18-13-16(6-7-22(18)36-21-4-1-5-23-17(21)14-32-37-23)33-25-24-19(30-15-31-25)8-11-34(24)12-10-29-26(35)20-3-2-9-28-20/h1,4-8,11,13-15,20,28H,2-3,9-10,12H2,(H,29,35)(H,30,31,33)/t20-/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 0.970n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR T790M mutant (unknown origin) incubated for 5 mins by HTRF assay


J Med Chem 57: 9889-900 (2014)


Article DOI: 10.1021/jm5014659
BindingDB Entry DOI: 10.7270/Q26W9CPC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50386693
PNG
(CHEMBL2048912)
Show SMILES CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c12
Show InChI InChI=1S/C25H24ClN7O2S/c1-25(2,27)24(34)28-9-11-33-10-8-18-22(33)23(30-14-29-18)32-15-6-7-20(17(26)12-15)35-19-4-3-5-21-16(19)13-31-36-21/h3-8,10,12-14H,9,11,27H2,1-2H3,(H,28,34)(H,29,30,32)
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n/an/a 0.980n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50271271
PNG
((R)-N-(3-chloro-4-(pyrazin-2-ylmethoxy)phenyl)-5-(...)
Show SMILES C[C@H](CN(C)C)Oc1cccc2ncnc(Nc3ccc(OCc4cnccn4)c(Cl)c3)c12
Show InChI InChI=1S/C24H25ClN6O2/c1-16(13-31(2)3)33-22-6-4-5-20-23(22)24(29-15-28-20)30-17-7-8-21(19(25)11-17)32-14-18-12-26-9-10-27-18/h4-12,15-16H,13-14H2,1-3H3,(H,28,29,30)/t16-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin)


J Med Chem 51: 3367-77 (2008)


Article DOI: 10.1021/jm7013875
BindingDB Entry DOI: 10.7270/Q2086532
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50373853
PNG
(CHEMBL258282)
Show SMILES CN1CCN(CCOc2[nH]nc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
Show InChI InChI=1S/C24H27ClN8O2/c1-32-8-10-33(11-9-32)12-13-34-24-21-22(27-16-28-23(21)30-31-24)29-17-5-6-20(19(25)14-17)35-15-18-4-2-3-7-26-18/h2-7,14,16H,8-13,15H2,1H3,(H2,27,28,29,30,31)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of erbB2


Bioorg Med Chem Lett 18: 959-62 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.035
BindingDB Entry DOI: 10.7270/Q21N81ZG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50271272
PNG
(CHEMBL490062 | N-(1-benzyl-1H-indazol-5-yl)-6-(5-(...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2c1
Show InChI InChI=1S/C30H28N6O3S/c1-40(37,38)14-13-31-18-25-9-12-29(39-25)22-7-10-27-26(16-22)30(33-20-32-27)35-24-8-11-28-23(15-24)17-34-36(28)19-21-5-3-2-4-6-21/h2-12,15-17,20,31H,13-14,18-19H2,1H3,(H,32,33,35)
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University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin)


J Med Chem 51: 3367-77 (2008)


Article DOI: 10.1021/jm7013875
BindingDB Entry DOI: 10.7270/Q2086532
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50030379
PNG
(CHEMBL3344210)
Show SMILES CNC(CS(C)(=O)=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-32-25(16-40(2,36)37)28-11-10-26(39-28)19-6-8-24-22(13-19)29(34-17-33-24)35-21-7-9-27(23(30)14-21)38-15-18-4-3-5-20(31)12-18/h3-14,17,25,32H,15-16H2,1-2H3,(H,33,34,35)
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n/an/a 1n/an/an/an/an/an/a



Southeast University

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin) assessed as reduction in autophosphorylation by ELISA method


Eur J Med Chem 87: 631-42 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.006
BindingDB Entry DOI: 10.7270/Q25B043M
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50177903
PNG
(CHEMBL3814825)
Show SMILES CN1CCC(CC1)n1cc(cn1)-c1cnc(N)c(n1)-c1nc2ccccc2n1-c1cccc(NC(=O)C=C)c1
Show InChI InChI=1S/C29H29N9O/c1-3-26(39)33-20-7-6-8-22(15-20)38-25-10-5-4-9-23(25)35-29(38)27-28(30)31-17-24(34-27)19-16-32-37(18-19)21-11-13-36(2)14-12-21/h3-10,15-18,21H,1,11-14H2,2H3,(H2,30,31)(H,33,39)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R double mutant using biotinylated TK substrate incubated for 50 mins by HTRF as...


ACS Med Chem Lett 7: 514-9 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00058
BindingDB Entry DOI: 10.7270/Q2474CSN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50182697
PNG
(CHEMBL203599 | N-[4-[(3-chloro-4-fluorophenyl)amin...)
Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
Show InChI InChI=1S/C23H23ClFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Southeast University

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) incubated for 1 hr by spectrophotometric analysis


Bioorg Med Chem 24: 3483-93 (2016)


Article DOI: 10.1016/j.bmc.2016.05.057
BindingDB Entry DOI: 10.7270/Q29G5PQT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50077231
PNG
(CHEMBL54091 | N-[4-(3-Bromo-4-fluoro-phenylamino)-...)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)C=C)cc23)cc1Br
Show InChI InChI=1S/C16H11BrFN5O/c1-2-15(24)23-14-6-10-13(7-19-14)20-8-21-16(10)22-9-3-4-12(18)11(17)5-9/h2-8H,1H2,(H,19,23,24)(H,20,21,22)
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n/an/a 1.10n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.


J Med Chem 42: 1803-15 (1999)


Article DOI: 10.1021/jm9806603
BindingDB Entry DOI: 10.7270/Q2B56HZG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50182693
PNG
(CHEMBL203644 | N-[4-[(3-chloro-4-fluorophenyl)amin...)
Show SMILES CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
Show InChI InChI=1S/C17H11ClFN5O/c1-2-3-16(25)24-15-7-11-14(8-20-15)21-9-22-17(11)23-10-4-5-13(19)12(18)6-10/h4-9H,1H3,(H,20,24,25)(H,21,22,23)
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264170
PNG
((E)-N-(7-(((R)-1,4-dioxan-2-yl)methoxy)-4-(3-chlor...)
Show SMILES COC[C@H]1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@H]1COCCO1
Show InChI InChI=1S/C28H31ClFN5O5/c1-37-14-19-6-8-35(19)7-2-3-27(36)34-25-12-21-24(13-26(25)40-16-20-15-38-9-10-39-20)31-17-32-28(21)33-18-4-5-23(30)22(29)11-18/h2-5,11-13,17,19-20H,6-10,14-16H2,1H3,(H,34,36)(H,31,32,33)/b3-2+/t19-,20-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50386694
PNG
(CHEMBL2048789)
Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4ccc5CNC(=O)c5c4)c(Cl)c3)c12
Show InChI InChI=1S/C22H18ClN5O3/c23-17-9-14(27-21-20-18(25-12-26-21)5-6-28(20)7-8-29)2-4-19(17)31-15-3-1-13-11-24-22(30)16(13)10-15/h1-6,9-10,12,29H,7-8,11H2,(H,24,30)(H,25,26,27)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50033374
PNG
(CHEMBL3357637)
Show SMILES CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C(\F)=C\CN(C)C
Show InChI InChI=1S/C28H28ClFN6O3/c1-4-38-26-15-23-20(14-24(26)35-28(37)22(30)10-12-36(2)3)27(33-17-32-23)34-18-8-9-25(21(29)13-18)39-16-19-7-5-6-11-31-19/h5-11,13-15,17H,4,12,16H2,1-3H3,(H,35,37)(H,32,33,34)/b22-10-
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n/an/a 1.40n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of wild type HER2 (unknown origin) incubated for 5 mins by HTRF assay


J Med Chem 57: 9889-900 (2014)


Article DOI: 10.1021/jm5014659
BindingDB Entry DOI: 10.7270/Q26W9CPC
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264168
PNG
((E)-N-(4-(3-chloro-4-fluorophenylamino)-7-((S)-tet...)
Show SMILES COCC1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C27H29ClFN5O4/c1-36-14-18-6-9-34(18)8-2-3-26(35)33-24-12-20-23(13-25(24)38-19-7-10-37-15-19)30-16-31-27(20)32-17-4-5-22(29)21(28)11-17/h2-5,11-13,16,18-19H,6-10,14-15H2,1H3,(H,33,35)(H,30,31,32)/b3-2+/t18?,19-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50386708
PNG
(CHEMBL2048795)
Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5CC(=O)Nc45)c(Cl)c3)c12
Show InChI InChI=1S/C22H18ClN5O3/c23-15-11-14(26-22-21-16(24-12-25-22)6-7-28(21)8-9-29)4-5-17(15)31-18-3-1-2-13-10-19(30)27-20(13)18/h1-7,11-12,29H,8-10H2,(H,27,30)(H,24,25,26)
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n/an/a 1.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264129
PNG
((R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-methox...)
Show SMILES COC[C@H]1CCN1C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
Show InChI InChI=1S/C24H25ClFN5O3/c1-33-13-16-7-9-31(16)8-3-4-23(32)30-21-11-17-20(12-22(21)34-2)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM228121
PNG
((e)-n-(7-ethoxy-4-((1-(3-fluorobenzyl)-1h-indazol-...)
Show SMILES CCOc1cc2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C34H34FN7O4/c1-2-44-30-16-27-26(15-28(30)40-33(43)7-4-10-41-19-31-32(20-41)46-12-11-45-31)34(37-21-36-27)39-25-8-9-29-23(14-25)17-38-42(29)18-22-5-3-6-24(35)13-22/h3-9,13-17,21,31-32H,2,10-12,18-20H2,1H3,(H,40,43)(H,36,37,39)/b7-4+/t31-,32+
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n/an/a 1.60n/an/an/an/an/an/a



SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)


Article DOI: 10.1021/jm980658b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM228119
PNG
((e)-n-(4-((1-(3-fluorobenzyl)-1h-indazol-5-yl)amin...)
Show SMILES Fc1cccc(Cn2ncc3cc(Nc4ncnc5ccc(NC(=O)\C=C\CN6C[C@H]7OCCO[C@H]7C6)cc45)ccc23)c1
Show InChI InChI=1S/C32H30FN7O3/c33-23-4-1-3-21(13-23)17-40-28-9-7-24(14-22(28)16-36-40)38-32-26-15-25(6-8-27(26)34-20-35-32)37-31(41)5-2-10-39-18-29-30(19-39)43-12-11-42-29/h1-9,13-16,20,29-30H,10-12,17-19H2,(H,37,41)(H,34,35,38)/b5-2+/t29-,30+
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n/an/a 1.60n/an/an/an/an/an/a



SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)


Article DOI: 10.1021/jm980658b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50386707
PNG
(CHEMBL2048796)
Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5NC(=O)Cc45)c(Cl)c3)c12
Show InChI InChI=1S/C22H18ClN5O3/c23-15-10-13(26-22-21-17(24-12-25-22)6-7-28(21)8-9-29)4-5-19(15)31-18-3-1-2-16-14(18)11-20(30)27-16/h1-7,10,12,29H,8-9,11H2,(H,27,30)(H,24,25,26)
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n/an/a 1.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50386701
PNG
(CHEMBL2048906)
Show SMILES CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c12
Show InChI InChI=1S/C23H19ClN6O2S/c1-14(31)25-8-10-30-9-7-18-22(30)23(27-13-26-18)29-15-5-6-20(17(24)11-15)32-19-3-2-4-21-16(19)12-28-33-21/h2-7,9,11-13H,8,10H2,1H3,(H,25,31)(H,26,27,29)
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n/an/a 1.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264160
PNG
((R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-ethoxy...)
Show SMILES CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CC[C@@H]1COC
Show InChI InChI=1S/C25H27ClFN5O3/c1-3-35-23-13-21-18(25(29-15-28-21)30-16-6-7-20(27)19(26)11-16)12-22(23)31-24(33)5-4-9-32-10-8-17(32)14-34-2/h4-7,11-13,15,17H,3,8-10,14H2,1-2H3,(H,31,33)(H,28,29,30)/b5-4+/t17-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM228117
PNG
((e)-n-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)...)
Show SMILES CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C32H33ClN6O5/c1-2-41-28-16-25-23(15-26(28)38-31(40)7-5-11-39-17-29-30(18-39)43-13-12-42-29)32(36-20-35-25)37-21-8-9-27(24(33)14-21)44-19-22-6-3-4-10-34-22/h3-10,14-16,20,29-30H,2,11-13,17-19H2,1H3,(H,38,40)(H,35,36,37)/b7-5+/t29-,30+
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n/an/a 1.70n/an/an/an/an/an/a



SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)


Article DOI: 10.1021/jm980658b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50386704
PNG
(CHEMBL2048903)
Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ncc45)c(Cl)c3)c12
Show InChI InChI=1S/C21H17ClN6O2/c22-15-10-13(26-21-20-17(23-12-24-21)6-7-28(20)8-9-29)4-5-19(15)30-18-3-1-2-16-14(18)11-25-27-16/h1-7,10-12,29H,8-9H2,(H,25,27)(H,23,24,26)
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n/an/a 1.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...


J Med Chem 55: 3975-91 (2012)


Article DOI: 10.1021/jm300185p
BindingDB Entry DOI: 10.7270/Q2474BX1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50166944
PNG
(CHEMBL3799864)
Show SMILES COc1cc(ccc1Nc1ncc(SC)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCCN(CC1)C(C)=O
Show InChI InChI=1S/C28H32N6O4S/c1-5-26(36)30-20-8-6-9-22(16-20)38-27-25(39-4)18-29-28(32-27)31-23-11-10-21(17-24(23)37-3)34-13-7-12-33(14-15-34)19(2)35/h5-6,8-11,16-18H,1,7,12-15H2,2-4H3,(H,30,36)(H,29,31,32)
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n/an/a 1.80n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) expressed in baculovirus expression system after 1 hr by ELISA


Bioorg Med Chem 24: 2673-80 (2016)


Article DOI: 10.1016/j.bmc.2016.04.032
BindingDB Entry DOI: 10.7270/Q26W9D0T
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM228116
PNG
((e)-n-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)...)
Show SMILES COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN1C[C@H]2OCCO[C@H]2C1
Show InChI InChI=1S/C31H31ClN6O5/c1-40-27-15-24-22(14-25(27)37-30(39)6-4-10-38-16-28-29(17-38)42-12-11-41-28)31(35-19-34-24)36-20-7-8-26(23(32)13-20)43-18-21-5-2-3-9-33-21/h2-9,13-15,19,28-29H,10-12,16-18H2,1H3,(H,37,39)(H,34,35,36)/b6-4+/t28-,29+
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n/an/a 1.80n/an/an/an/an/an/a



SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)


Article DOI: 10.1021/jm980658b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM264162
PNG
((R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(2-met...)
Show SMILES COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN1CC[C@@H]1COC
Show InChI InChI=1S/C26H29ClFN5O4/c1-35-10-11-37-24-14-22-19(26(30-16-29-22)31-17-5-6-21(28)20(27)12-17)13-23(24)32-25(34)4-3-8-33-9-7-18(33)15-36-2/h3-6,12-14,16,18H,7-11,15H2,1-2H3,(H,32,34)(H,29,30,31)/b4-3+/t18-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Shanghai Fochon Pharmaceutical Co., Ltd.

US Patent


Assay Description
To investigate whether a compound is able to inhibit the activity of EGFR and ErbB2 in cells, a mechanism-based assay using BT474 (EGFR overexpressio...


US Patent US9714235 (2017)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM228115
PNG
((e)-n-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)...)
Show SMILES Clc1cc(Nc2ncnc3ccc(NC(=O)\C=C\CN4C[C@H]5OCCO[C@H]5C4)cc23)ccc1OCc1ccccn1
Show InChI InChI=1S/C30H29ClN6O4/c31-24-15-21(7-9-26(24)41-18-22-4-1-2-10-32-22)36-30-23-14-20(6-8-25(23)33-19-34-30)35-29(38)5-3-11-37-16-27-28(17-37)40-13-12-39-27/h1-10,14-15,19,27-28H,11-13,16-18H2,(H,35,38)(H,33,34,36)/b5-3+/t27-,28+
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n/an/a 1.90n/an/an/an/an/an/a



SUNSHINE LAKE PHARMA CO., LTD.

US Patent


Assay Description
Materials used include HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), Brij-35 (dodecyl polyglycol ether), DTT (dithiothreitol), EDTA (et...


US Patent US9556191 (2017)


Article DOI: 10.1021/jm980658b
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50182695
PNG
(CHEMBL202360 | N-[4-[(3-bromophenyl)amino]-6-quina...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C#C)cc23)c1
Show InChI InChI=1S/C17H11BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h1,3-10H,(H,21,23)(H,19,20,22)
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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
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