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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Epidermal growth factor receptor' and Ligand = 'BDBM50191668'   
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))
BDBM50191668
PNG
(CHEMBL3950549)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C(C)C)C(C)C
Show InChI InChI=1S/C25H29ClFN5O2/c1-15(2)32(16(3)4)10-6-7-24(33)31-22-12-18-21(13-23(22)34-5)28-14-29-25(18)30-17-8-9-20(27)19(26)11-17/h6-9,11-16H,10H2,1-5H3,(H,31,33)(H,28,29,30)/b7-6+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Irreversible inhibition of GST-tagged ERBB1 (unknown origin) (Met-668 to Ala-1211 residues) expressed in baculovirus infected Sf9 insect cells assess...


J Med Chem 59: 8103-24 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3VB3
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50191668
PNG
(CHEMBL3950549)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C(C)C)C(C)C
Show InChI InChI=1S/C25H29ClFN5O2/c1-15(2)32(16(3)4)10-6-7-24(33)31-22-12-18-21(13-23(22)34-5)28-14-29-25(18)30-17-8-9-20(27)19(26)11-17/h6-9,11-16H,10H2,1-5H3,(H,31,33)(H,28,29,30)/b7-6+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 9n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Irreversible inhibition of full length human ERBB1 autophosphorylation transfected in EGF-stimulated mouse NIH/3T3 cells incubated for 2 hrs followed...


J Med Chem 59: 8103-24 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3VB3
More data for this
Ligand-Target Pair