Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 3361   

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 [668-1210] (Homo sapiens (Human))	BDBM4567 (4-anilinoquinazoline deriv. 2 | BMC163482 Compound...) Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1 Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	7.5	23
Chemical Genomics Centre of the Max Planck Society					Assay Description The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...				Bioorg Med Chem 16: 3482-8 (2008) Article DOI: 10.1016/j.bmc.2008.02.053 BindingDB Entry DOI: 10.7270/Q2R20ZQ4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor [668-1210] (Homo sapiens (Human))	BDBM4583 ((2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4...) Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 Show InChI InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	7.5	23
Chemical Genomics Centre of the Max Planck Society					Assay Description The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...				Bioorg Med Chem 16: 3482-8 (2008) Article DOI: 10.1016/j.bmc.2008.02.053 BindingDB Entry DOI: 10.7270/Q2R20ZQ4
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [668-1210] (Homo sapiens (Human))	BDBM31826 (4-aminoquinazoline, 2a | BMC163482 Compound 3 | CH...) Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 Show InChI InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.430	n/a	n/a	n/a	n/a	7.5	23
Chemical Genomics Centre of the Max Planck Society					Assay Description The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...				Bioorg Med Chem 16: 3482-8 (2008) Article DOI: 10.1016/j.bmc.2008.02.053 BindingDB Entry DOI: 10.7270/Q2R20ZQ4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor [696-1210,T790M] (Homo sapiens (Human))	BDBM4567 (4-anilinoquinazoline deriv. 2 | BMC163482 Compound...) Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1 Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	7.5	23
Chemical Genomics Centre of the Max Planck Society					Assay Description The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...				Bioorg Med Chem 16: 3482-8 (2008) Article DOI: 10.1016/j.bmc.2008.02.053 BindingDB Entry DOI: 10.7270/Q2R20ZQ4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor [696-1210,T790M] (Homo sapiens (Human))	BDBM4583 ((2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4...) Show SMILES CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 Show InChI InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	23
Chemical Genomics Centre of the Max Planck Society					Assay Description The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...				Bioorg Med Chem 16: 3482-8 (2008) Article DOI: 10.1016/j.bmc.2008.02.053 BindingDB Entry DOI: 10.7270/Q2R20ZQ4
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [668-1210] (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 UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	7.5	23
Chemical Genomics Centre of the Max Planck Society					Assay Description The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...				Bioorg Med Chem 16: 3482-8 (2008) Article DOI: 10.1016/j.bmc.2008.02.053 BindingDB Entry DOI: 10.7270/Q2R20ZQ4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor [696-1210,T790M] (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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	7.5	23
Chemical Genomics Centre of the Max Planck Society					Assay Description The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...				Bioorg Med Chem 16: 3482-8 (2008) Article DOI: 10.1016/j.bmc.2008.02.053 BindingDB Entry DOI: 10.7270/Q2R20ZQ4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor [696-1210,T790M] (Homo sapiens (Human))	BDBM31826 (4-aminoquinazoline, 2a | BMC163482 Compound 3 | CH...) Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 Show InChI InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	7.5	23
Chemical Genomics Centre of the Max Planck Society					Assay Description The kinase reaction for EGFR consisted of BSA-supplemented kinase buffer, kinase, peptide, and ATP. For IC50 determinations, 10 different concentrati...				Bioorg Med Chem 16: 3482-8 (2008) Article DOI: 10.1016/j.bmc.2008.02.053 BindingDB Entry DOI: 10.7270/Q2R20ZQ4
					More data for this Ligand-Target Pair				3D Structure (crystal)