Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Epidermal growth factor receptor' and Ligand = 'BDBM50237139'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50237139 (CHEMBL4089863) Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-18-24(13-14-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TU Dortmund University Curated by ChEMBL					Assay Description In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined				J Med Chem 60: 2361-2372 (2017) Article DOI: 10.1021/acs.jmedchem.6b01626 BindingDB Entry DOI: 10.7270/Q2FB556R
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50237139 (CHEMBL4089863) Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-18-24(13-14-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.10	n/a	n/a	n/a	n/a	n/a	n/a
TU Dortmund University Curated by ChEMBL					Assay Description Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression...				J Med Chem 60: 2361-2372 (2017) Article DOI: 10.1021/acs.jmedchem.6b01626 BindingDB Entry DOI: 10.7270/Q2FB556R
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50237139 (CHEMBL4089863) Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-18-24(13-14-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a
TU Dortmund University Curated by ChEMBL					Assay Description Inhibition of EGF-induced wild-type EGFR phosphorylation in human A431 cells pre-incubated for 1 hr followed by EGF stimulation for 30 mins by Wester...				J Med Chem 60: 2361-2372 (2017) Article DOI: 10.1021/acs.jmedchem.6b01626 BindingDB Entry DOI: 10.7270/Q2FB556R
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50237139 (CHEMBL4089863) Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-18-24(13-14-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.77E+3	n/a	n/a	n/a	n/a
TU Dortmund University Curated by ChEMBL					Assay Description Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay				J Med Chem 60: 2361-2372 (2017) Article DOI: 10.1021/acs.jmedchem.6b01626 BindingDB Entry DOI: 10.7270/Q2FB556R
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50237139 (CHEMBL4089863) Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1n[nH]c2ccc(cc12)-c1ccc2ccccc2c1 Show InChI InChI=1S/C32H34N6O2/c1-6-31(39)33-27-19-28(30(40-5)20-29(27)38(4)16-15-37(2)3)34-32-25-18-24(13-14-26(25)35-36-32)23-12-11-21-9-7-8-10-22(21)17-23/h6-14,17-20H,1,15-16H2,2-5H3,(H,33,39)(H2,34,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a
TU Dortmund University Curated by ChEMBL					Assay Description Neuronal sodium channel blocking activity by [14C]guanidinium flux assay				J Med Chem 60: 2361-2372 (2017) Article DOI: 10.1021/acs.jmedchem.6b01626 BindingDB Entry DOI: 10.7270/Q2FB556R
					More data for this Ligand-Target Pair