Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50042700   

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))	BDBM3032 (CHEMBL1204168 | CHEMBL29197 | N-(3-bromophenyl)-6,...) Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC Show InChI InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50429675 (CHEMBL2335376) Show SMILES Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1 Show InChI InChI=1S/C19H17BrN6/c20-12-4-3-6-14(10-12)23-17-16-11-15(24-18(16)26-19(21)25-17)8-7-13-5-1-2-9-22-13/h1-6,9-11H,7-8H2,(H4,21,23,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	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	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50429676 (CHEMBL2335015) Show SMILES CC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1 Show InChI InChI=1S/C24H24BrFN6O/c1-24(2,3)22(33)32-23-30-20-17(12-15(28-20)8-7-14-6-4-5-11-27-14)21(31-23)29-16-9-10-19(26)18(25)13-16/h4-6,9-13H,7-8H2,1-3H3,(H3,28,29,30,31,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50429669 (CHEMBL2335018) Show SMILES CC(C)(C)C(=O)Nc1nc(Nc2cccc(c2)C(F)(F)F)c2cc(CCc3ccccn3)[nH]c2n1 Show InChI InChI=1S/C25H25F3N6O/c1-24(2,3)22(35)34-23-32-20(30-17-9-6-7-15(13-17)25(26,27)28)19-14-18(31-21(19)33-23)11-10-16-8-4-5-12-29-16/h4-9,12-14H,10-11H2,1-3H3,(H3,30,31,32,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.28E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50429671 (CHEMBL2335014) Show SMILES Nc1nc(Nc2ccc(F)c(c2)C(F)(F)F)c2cc(CCc3ccccn3)[nH]c2n1 Show InChI InChI=1S/C20H16F4N6/c21-16-7-6-13(10-15(16)20(22,23)24)28-18-14-9-12(27-17(14)29-19(25)30-18)5-4-11-3-1-2-8-26-11/h1-3,6-10H,4-5H2,(H4,25,27,28,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.56E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50429670 (CHEMBL2335016) Show SMILES CC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(Cl)c2)c2cc(CCc3ccccn3)[nH]c2n1 Show InChI InChI=1S/C24H24ClFN6O/c1-24(2,3)22(33)32-23-30-20-17(12-15(28-20)8-7-14-6-4-5-11-27-14)21(31-23)29-16-9-10-19(26)18(25)13-16/h4-6,9-13H,7-8H2,1-3H3,(H3,28,29,30,31,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50429672 (CHEMBL2335013) Show SMILES Nc1nc(Nc2cccc(c2)C(F)(F)F)c2cc(CCc3ccccn3)[nH]c2n1 Show InChI InChI=1S/C20H17F3N6/c21-20(22,23)12-4-3-6-14(10-12)26-17-16-11-15(27-18(16)29-19(24)28-17)8-7-13-5-1-2-9-25-13/h1-6,9-11H,7-8H2,(H4,24,26,27,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.93E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50429678 (CHEMBL2335379) Show SMILES Nc1nc(Nc2cccc(c2)C#C)c2cc(CCc3ccccn3)[nH]c2n1 Show InChI InChI=1S/C21H18N6/c1-2-14-6-5-8-16(12-14)24-19-18-13-17(25-20(18)27-21(22)26-19)10-9-15-7-3-4-11-23-15/h1,3-8,11-13H,9-10H2,(H4,22,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.99E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50429668 (CHEMBL2335019) Show SMILES CC(C)(C)C(=O)Nc1nc(Nc2ccc(F)c(c2)C(F)(F)F)c2cc(CCc3ccccn3)[nH]c2n1 Show InChI InChI=1S/C25H24F4N6O/c1-24(2,3)22(36)35-23-33-20-17(12-15(31-20)8-7-14-6-4-5-11-30-14)21(34-23)32-16-9-10-19(26)18(13-16)25(27,28)29/h4-6,9-13H,7-8H2,1-3H3,(H3,31,32,33,34,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50429674 (CHEMBL2335377) Show SMILES Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1 Show InChI InChI=1S/C19H16BrFN6/c20-15-10-13(6-7-16(15)21)25-18-14-9-12(24-17(14)26-19(22)27-18)5-4-11-3-1-2-8-23-11/h1-3,6-10H,4-5H2,(H4,22,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.59E+4	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50429673 (CHEMBL2335378) Show SMILES Nc1nc(Nc2ccc(F)c(Cl)c2)c2cc(CCc3ccccn3)[nH]c2n1 Show InChI InChI=1S/C19H16ClFN6/c20-15-10-13(6-7-16(15)21)25-18-14-9-12(24-17(14)26-19(22)27-18)5-4-11-3-1-2-8-23-11/h1-3,6-10H,4-5H2,(H4,22,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.11E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.72E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50429677 (CHEMBL2335017) Show SMILES CC(C)(C)C(=O)Nc1nc(Nc2cccc(c2)C#C)c2cc(CCc3ccccn3)[nH]c2n1 Show InChI InChI=1S/C26H26N6O/c1-5-17-9-8-11-19(15-17)28-22-21-16-20(13-12-18-10-6-7-14-27-18)29-23(21)31-25(30-22)32-24(33)26(2,3)4/h1,6-11,14-16H,12-13H2,2-4H3,(H3,28,29,30,31,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of EGF-induced EGFR phosphorylation in human A431 cells overexpressing EGFR pretreated for 60 mins prior to EGF addition measured after 10...				Bioorg Med Chem 21: 1312-23 (2013) Article DOI: 10.1016/j.bmc.2012.12.045 BindingDB Entry DOI: 10.7270/Q25140KN
					More data for this Ligand-Target Pair