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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 479.4
BDBM50134256

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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50134256
PNG
(CHEMBL3747281)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(F)cc1 |c:4|
Show InChI InChI=1S/C24H22FN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 4.07E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...


Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50134256
PNG
(CHEMBL3747281)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(F)cc1 |c:4|
Show InChI InChI=1S/C24H22FN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 5.02E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry


Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50134256
PNG
(CHEMBL3747281)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(F)cc1 |c:4|
Show InChI InChI=1S/C24H22FN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 5.02E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry


Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair