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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 590.0
BDBM50545278

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
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))
BDBM50545278
PNG
(CHEMBL2441563)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc5OCCN(C(=O)\C=C\CN6CCOCC6)c5cc34)cc2Cl)c1
Show InChI InChI=1S/C31H29ClFN5O4/c32-25-16-23(6-7-28(25)42-19-21-3-1-4-22(33)15-21)36-31-24-17-27-29(18-26(24)34-20-35-31)41-14-11-38(27)30(39)5-2-8-37-9-12-40-13-10-37/h1-7,15-18,20H,8-14,19H2,(H,34,35,36)/b5-2+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Jiangsu Aosaikang Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 40 ...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127045
BindingDB Entry DOI: 10.7270/Q2G44TV0
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50545278
PNG
(CHEMBL2441563)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc5OCCN(C(=O)\C=C\CN6CCOCC6)c5cc34)cc2Cl)c1
Show InChI InChI=1S/C31H29ClFN5O4/c32-25-16-23(6-7-28(25)42-19-21-3-1-4-22(33)15-21)36-31-24-17-27-29(18-26(24)34-20-35-31)41-14-11-38(27)30(39)5-2-8-37-9-12-40-13-10-37/h1-7,15-18,20H,8-14,19H2,(H,34,35,36)/b5-2+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Jiangsu Aosaikang Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of HER2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 40 ...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127045
BindingDB Entry DOI: 10.7270/Q2G44TV0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50545278
PNG
(CHEMBL2441563)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc5OCCN(C(=O)\C=C\CN6CCOCC6)c5cc34)cc2Cl)c1
Show InChI InChI=1S/C31H29ClFN5O4/c32-25-16-23(6-7-28(25)42-19-21-3-1-4-22(33)15-21)36-31-24-17-27-29(18-26(24)34-20-35-31)41-14-11-38(27)30(39)5-2-8-37-9-12-40-13-10-37/h1-7,15-18,20H,8-14,19H2,(H,34,35,36)/b5-2+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Jiangsu Aosaikang Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation a...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127045
BindingDB Entry DOI: 10.7270/Q2G44TV0
More data for this
Ligand-Target Pair