BDBM50519629 CHEMBL4441606

SMILES: COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12

InChI Key: InChIKey=QLXFJFOHLZOGEC-UHFFFAOYSA-N

Data: 9 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50519629   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM50519629 (CHEMBL4441606) Show SMILES COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C27H30N6O3S/c1-6-26(34)29-22-15-21(24(36-5)16-25(22)37(35)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	318	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Tyr 04 as substrate incubated...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111709
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50519629 (CHEMBL4441606) Show SMILES COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C27H30N6O3S/c1-6-26(34)29-22-15-21(24(36-5)16-25(22)37(35)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr ...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111709
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50519629 (CHEMBL4441606) Show SMILES COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C27H30N6O3S/c1-6-26(34)29-22-15-21(24(36-5)16-25(22)37(35)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	90	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of EGFR in human NCI-H292 cells assessed as reduction in EGFR Y1068 phosphorylation at incubated for 4 hrs by Western blot analysis				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111709
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50519629 (CHEMBL4441606) Show SMILES COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C27H30N6O3S/c1-6-26(34)29-22-15-21(24(36-5)16-25(22)37(35)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	7.10	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of EGFR T790M/L858R mutant in human NCI-H1975 cells assessed as reduction in EGFR Y1068 phosphorylation incubated for 4 hrs by Western blo...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111709
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50519629 (CHEMBL4441606) Show SMILES COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C27H30N6O3S/c1-6-26(34)29-22-15-21(24(36-5)16-25(22)37(35)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr ...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111709
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50519629 (CHEMBL4441606) Show SMILES COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C27H30N6O3S/c1-6-26(34)29-22-15-21(24(36-5)16-25(22)37(35)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged EGFR T790M/L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111709
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50519629 (CHEMBL4441606) Show SMILES COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C27H30N6O3S/c1-6-26(34)29-22-15-21(24(36-5)16-25(22)37(35)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr ...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111709
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50519629 (CHEMBL4441606) Show SMILES COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C27H30N6O3S/c1-6-26(34)29-22-15-21(24(36-5)16-25(22)37(35)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged EGFR T790M/L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111709
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50519629 (CHEMBL4441606) Show SMILES COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C27H30N6O3S/c1-6-26(34)29-22-15-21(24(36-5)16-25(22)37(35)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	229	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Tyr 04 as substrate incubated...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111709
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50519629 (CHEMBL4441606) Show SMILES COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C27H30N6O3S/c1-6-26(34)29-22-15-21(24(36-5)16-25(22)37(35)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged EGFR T790M/L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111709
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50519629 (CHEMBL4441606) Show SMILES COc1cc([S+]([O-])CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C27H30N6O3S/c1-6-26(34)29-22-15-21(24(36-5)16-25(22)37(35)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-33(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	239	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Tyr 04 as substrate incubated...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111709
					More data for this Ligand-Target Pair