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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Epidermal growth factor receptor' and Ligand = 'BDBM50453891'   
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))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 3n/an/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R/T790M mutant (unknown origin)


J Med Chem 61: 4290-4300 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01310
BindingDB Entry DOI: 10.7270/Q2VQ358D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00073
BindingDB Entry DOI: 10.7270/Q2028WJ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112995
BindingDB Entry DOI: 10.7270/Q2DN494X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00876
BindingDB Entry DOI: 10.7270/Q2QF8XXX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human EGFR L858R/T790M mutant (696 to 1022 residues) expressed in Sf9 insect cells by HTRF assay


J Med Chem 62: 6512-6524 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00089
BindingDB Entry DOI: 10.7270/Q25X2DC4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 3.30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128718
BindingDB Entry DOI: 10.7270/Q2WQ07V1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 6n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00893
BindingDB Entry DOI: 10.7270/Q2RN3CVW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 73n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in bacu...


J Med Chem 62: 7302-7308 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00576
BindingDB Entry DOI: 10.7270/Q2T72MVW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 460n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00893
BindingDB Entry DOI: 10.7270/Q2RN3CVW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR (unknown origin) using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA


J Med Chem 62: 7302-7308 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00576
BindingDB Entry DOI: 10.7270/Q2T72MVW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 4.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112995
BindingDB Entry DOI: 10.7270/Q2DN494X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a 1.50E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00848
BindingDB Entry DOI: 10.7270/Q2Q52TQZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50453891
PNG
(CHEMBL4214567)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00876
BindingDB Entry DOI: 10.7270/Q2QF8XXX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)