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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 591.2
BDBM50230420

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

Found 2 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))
BDBM50230420
PNG
(CHEMBL4090083)
Show SMILES NP(=O)(OCCCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
Show InChI InChI=1S/C22H27BrCl2N5O3P/c23-17-4-3-5-18(14-17)29-22-20-15-19(6-7-21(20)27-16-28-22)32-12-1-2-13-33-34(26,31)30(10-8-24)11-9-25/h3-7,14-16H,1-2,8-13H2,(H2,26,31)(H,27,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 7.40n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu,...


Eur J Med Chem 127: 442-458 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.055
BindingDB Entry DOI: 10.7270/Q2S46V7W
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50230420
PNG
(CHEMBL4090083)
Show SMILES NP(=O)(OCCCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
Show InChI InChI=1S/C22H27BrCl2N5O3P/c23-17-4-3-5-18(14-17)29-22-20-15-19(6-7-21(20)27-16-28-22)32-12-1-2-13-33-34(26,31)30(10-8-24)11-9-25/h3-7,14-16H,1-2,8-13H2,(H2,26,31)(H,27,28,29)
PDB
MMDB

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 82n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu,...


Eur J Med Chem 127: 442-458 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.055
BindingDB Entry DOI: 10.7270/Q2S46V7W
More data for this
Ligand-Target Pair