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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Epidermal growth factor receptor' and Ligand = 'BDBM50122577'   
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))
BDBM50122577
PNG
(4-Thiomorpholin-4-yl-but-2-ynoic acid [4-(3-bromo-...)
Show SMILES Brc1cccc(Nc2c(cnc3ccc(NC(=O)C#CCN4CCSCC4)cc23)C#N)c1
Show InChI InChI=1S/C24H20BrN5OS/c25-18-3-1-4-19(13-18)29-24-17(15-26)16-27-22-7-6-20(14-21(22)24)28-23(31)5-2-8-30-9-11-32-12-10-30/h1,3-4,6-7,13-14,16H,8-12H2,(H,27,29)(H,28,31)
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Article
PubMed
n/an/a 550n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA


Eur J Med Chem 43: 781-91 (2008)


Article DOI: 10.1016/j.ejmech.2007.06.006
BindingDB Entry DOI: 10.7270/Q2DJ5GXN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50122577
PNG
(4-Thiomorpholin-4-yl-but-2-ynoic acid [4-(3-bromo-...)
Show SMILES Brc1cccc(Nc2c(cnc3ccc(NC(=O)C#CCN4CCSCC4)cc23)C#N)c1
Show InChI InChI=1S/C24H20BrN5OS/c25-18-3-1-4-19(13-18)29-24-17(15-26)16-27-22-7-6-20(14-21(22)24)28-23(31)5-2-8-30-9-11-32-12-10-30/h1,3-4,6-7,13-14,16H,8-12H2,(H,27,29)(H,28,31)
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PubMed
n/an/a 550n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Concentration required to inhibit autophosphorylation of cytoplasmic domain of epidermal growth factor receptor (EGFR)


Bioorg Med Chem Lett 14: 3397-400 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.080
BindingDB Entry DOI: 10.7270/Q21Z4505
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50122577
PNG
(4-Thiomorpholin-4-yl-but-2-ynoic acid [4-(3-bromo-...)
Show SMILES Brc1cccc(Nc2c(cnc3ccc(NC(=O)C#CCN4CCSCC4)cc23)C#N)c1
Show InChI InChI=1S/C24H20BrN5OS/c25-18-3-1-4-19(13-18)29-24-17(15-26)16-27-22-7-6-20(14-21(22)24)28-23(31)5-2-8-30-9-11-32-12-10-30/h1,3-4,6-7,13-14,16H,8-12H2,(H,27,29)(H,28,31)
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n/an/a 550n/an/an/an/an/an/a



Jazan University

Curated by ChEMBL


Assay Description
Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33P]-ATP after 20 to 30 mins by radiometric assay


Eur J Med Chem 102: 115-31 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.030
BindingDB Entry DOI: 10.7270/Q2JQ12TS
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50122577
PNG
(4-Thiomorpholin-4-yl-but-2-ynoic acid [4-(3-bromo-...)
Show SMILES Brc1cccc(Nc2c(cnc3ccc(NC(=O)C#CCN4CCSCC4)cc23)C#N)c1
Show InChI InChI=1S/C24H20BrN5OS/c25-18-3-1-4-19(13-18)29-24-17(15-26)16-27-22-7-6-20(14-21(22)24)28-23(31)5-2-8-30-9-11-32-12-10-30/h1,3-4,6-7,13-14,16H,8-12H2,(H,27,29)(H,28,31)
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Article
PubMed
n/an/a 550n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor


J Med Chem 46: 49-63 (2002)


Article DOI: 10.1021/jm020241c
BindingDB Entry DOI: 10.7270/Q2PV6M3H
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50122577
PNG
(4-Thiomorpholin-4-yl-but-2-ynoic acid [4-(3-bromo-...)
Show SMILES Brc1cccc(Nc2c(cnc3ccc(NC(=O)C#CCN4CCSCC4)cc23)C#N)c1
Show InChI InChI=1S/C24H20BrN5OS/c25-18-3-1-4-19(13-18)29-24-17(15-26)16-27-22-7-6-20(14-21(22)24)28-23(31)5-2-8-30-9-11-32-12-10-30/h1,3-4,6-7,13-14,16H,8-12H2,(H,27,29)(H,28,31)
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MMDB

KEGG

UniProtKB/SwissProt

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

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Article
n/an/a 5.50E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-004-0105-8
BindingDB Entry DOI: 10.7270/Q2NZ8BJH
More data for this
Ligand-Target Pair