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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Epidermal growth factor receptor' and Ligand = 'BDBM50518965'   
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))
BDBM50518965
PNG
(CHEMBL4443062)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccc(cc2C1=O)-c1ccc(cc1)N1CCNCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
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n/an/a 0.260n/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))
BDBM50518965
PNG
(CHEMBL4443062)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccc(cc2C1=O)-c1ccc(cc1)N1CCNCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
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n/an/a 0.260n/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))
BDBM50518965
PNG
(CHEMBL4443062)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccc(cc2C1=O)-c1ccc(cc1)N1CCNCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
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n/an/a 0.300n/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))
BDBM50518965
PNG
(CHEMBL4443062)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccc(cc2C1=O)-c1ccc(cc1)N1CCNCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
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n/an/a 10n/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))
BDBM50518965
PNG
(CHEMBL4443062)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccc(cc2C1=O)-c1ccc(cc1)N1CCNCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
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n/an/a 11n/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))
BDBM50518965
PNG
(CHEMBL4443062)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccc(cc2C1=O)-c1ccc(cc1)N1CCNCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
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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))
BDBM50518965
PNG
(CHEMBL4443062)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccc(cc2C1=O)-c1ccc(cc1)N1CCNCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
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n/an/a 100n/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))
BDBM50518965
PNG
(CHEMBL4443062)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccc(cc2C1=O)-c1ccc(cc1)N1CCNCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
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n/an/a 428n/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))
BDBM50518965
PNG
(CHEMBL4443062)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccc(cc2C1=O)-c1ccc(cc1)N1CCNCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
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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))
BDBM50518965
PNG
(CHEMBL4443062)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccc(cc2C1=O)-c1ccc(cc1)N1CCNCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
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n/an/a 3.91E+3n/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))
BDBM50518965
PNG
(CHEMBL4443062)
Show SMILES Oc1ccc(F)cc1C(N1Cc2ccc(cc2C1=O)-c1ccc(cc1)N1CCNCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
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n/an/a 4.21E+3n/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)