Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50044056   

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))	BDBM5447 (CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...) Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay				Eur J Med Chem 66: 82-90 (2013) Article DOI: 10.1016/j.ejmech.2013.05.026 BindingDB Entry DOI: 10.7270/Q27082Z6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50383274 (CHEMBL1229592 | US10167264, WZ4002 | US9670213, WZ...) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1 Show InChI InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay				Eur J Med Chem 66: 82-90 (2013) Article DOI: 10.1016/j.ejmech.2013.05.026 BindingDB Entry DOI: 10.7270/Q27082Z6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50005028 (CHEMBL2408828) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)c2)n1)N1CCN(C)CC1 Show InChI InChI=1S/C31H30ClN7O7S/c1-37-13-15-38(16-14-37)22-11-12-26(27(18-22)43-2)34-31-33-19-25(32)28(35-31)45-23-8-6-7-21(17-23)20-44-29-30(39(40)46-36-29)47(41,42)24-9-4-3-5-10-24/h3-12,17-19H,13-16,20H2,1-2H3,(H,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay				Eur J Med Chem 66: 82-90 (2013) Article DOI: 10.1016/j.ejmech.2013.05.026 BindingDB Entry DOI: 10.7270/Q27082Z6
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50005027 (CHEMBL2408829) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)c2)n1)N1CCC(O)CC1 Show InChI InChI=1S/C31H29ClN6O8S/c1-43-27-17-21(37-14-12-22(39)13-15-37)10-11-26(27)34-31-33-18-25(32)28(35-31)45-23-7-5-6-20(16-23)19-44-29-30(38(40)46-36-29)47(41,42)24-8-3-2-4-9-24/h2-11,16-18,22,39H,12-15,19H2,1H3,(H,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay				Eur J Med Chem 66: 82-90 (2013) Article DOI: 10.1016/j.ejmech.2013.05.026 BindingDB Entry DOI: 10.7270/Q27082Z6
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50005026 (CHEMBL2408830) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)c2)n1)N1CCN(CC1)C(=O)C=C Show InChI InChI=1S/C33H30ClN7O8S/c1-3-29(42)40-16-14-39(15-17-40)23-12-13-27(28(19-23)46-2)36-33-35-20-26(34)30(37-33)48-24-9-7-8-22(18-24)21-47-31-32(41(43)49-38-31)50(44,45)25-10-5-4-6-11-25/h3-13,18-20H,1,14-17,21H2,2H3,(H,35,36,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay				Eur J Med Chem 66: 82-90 (2013) Article DOI: 10.1016/j.ejmech.2013.05.026 BindingDB Entry DOI: 10.7270/Q27082Z6
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50005023 (CHEMBL2408825) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1)N1CCN(C)CC1 Show InChI InChI=1S/C31H30ClN7O7S/c1-37-14-16-38(17-15-37)22-10-13-26(27(18-22)43-2)34-31-33-19-25(32)28(35-31)45-23-11-8-21(9-12-23)20-44-29-30(39(40)46-36-29)47(41,42)24-6-4-3-5-7-24/h3-13,18-19H,14-17,20H2,1-2H3,(H,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay				Eur J Med Chem 66: 82-90 (2013) Article DOI: 10.1016/j.ejmech.2013.05.026 BindingDB Entry DOI: 10.7270/Q27082Z6
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50005025 (CHEMBL2408823) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(CCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1)N1CCN(C)CC1 Show InChI InChI=1S/C33H34ClN7O7S/c1-39-16-18-40(19-17-39)24-12-15-28(29(21-24)45-2)36-33-35-22-27(34)30(37-33)47-25-13-10-23(11-14-25)7-6-20-46-31-32(41(42)48-38-31)49(43,44)26-8-4-3-5-9-26/h3-5,8-15,21-22H,6-7,16-20H2,1-2H3,(H,35,36,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.28E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay				Eur J Med Chem 66: 82-90 (2013) Article DOI: 10.1016/j.ejmech.2013.05.026 BindingDB Entry DOI: 10.7270/Q27082Z6
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50005024 (CHEMBL2408824) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1)N1CCN(C)CC1 Show InChI InChI=1S/C32H32ClN7O7S/c1-38-15-17-39(18-16-38)23-10-13-27(28(20-23)44-2)35-32-34-21-26(33)29(36-32)46-24-11-8-22(9-12-24)14-19-45-30-31(40(41)47-37-30)48(42,43)25-6-4-3-5-7-25/h3-13,20-21H,14-19H2,1-2H3,(H,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	2.94E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay				Eur J Med Chem 66: 82-90 (2013) Article DOI: 10.1016/j.ejmech.2013.05.026 BindingDB Entry DOI: 10.7270/Q27082Z6
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50005030 (CHEMBL2408826) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1)N1CCC(O)CC1 Show InChI InChI=1S/C31H29ClN6O8S/c1-43-27-17-21(37-15-13-22(39)14-16-37)9-12-26(27)34-31-33-18-25(32)28(35-31)45-23-10-7-20(8-11-23)19-44-29-30(38(40)46-36-29)47(41,42)24-5-3-2-4-6-24/h2-12,17-18,22,39H,13-16,19H2,1H3,(H,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay				Eur J Med Chem 66: 82-90 (2013) Article DOI: 10.1016/j.ejmech.2013.05.026 BindingDB Entry DOI: 10.7270/Q27082Z6
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50005029 (CHEMBL2408827) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1)N1CCN(CC1)C(=O)C=C Show InChI InChI=1S/C33H30ClN7O8S/c1-3-29(42)40-17-15-39(16-18-40)23-11-14-27(28(19-23)46-2)36-33-35-20-26(34)30(37-33)48-24-12-9-22(10-13-24)21-47-31-32(41(43)49-38-31)50(44,45)25-7-5-4-6-8-25/h3-14,19-20H,1,15-18,21H2,2H3,(H,35,36,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET based Z'-lyte assay				Eur J Med Chem 66: 82-90 (2013) Article DOI: 10.1016/j.ejmech.2013.05.026 BindingDB Entry DOI: 10.7270/Q27082Z6
					More data for this Ligand-Target Pair