Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 5 entry = 50031457   

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	1	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Curated by ChEMBL					Assay Description Inhibition of EGFR				J Med Chem 53: 1413-37 (2010) Article DOI: 10.1021/jm901132v BindingDB Entry DOI: 10.7270/Q2VD6ZK0
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	2	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Curated by ChEMBL					Assay Description Inhibition of EGFR				J Med Chem 53: 1413-37 (2010) Article DOI: 10.1021/jm901132v BindingDB Entry DOI: 10.7270/Q2VD6ZK0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50307768 (7-(4-(3-Ethynylphenylamino)-7-methoxyquinazolin-6-...) Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCCCCCC(=O)NO Show InChI InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)	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	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Curated by ChEMBL					Assay Description Inhibition of EGFR				J Med Chem 53: 1413-37 (2010) Article DOI: 10.1021/jm901132v BindingDB Entry DOI: 10.7270/Q2VD6ZK0
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5445 (CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	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	10	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Curated by ChEMBL					Assay Description Inhibition of EGFR				J Med Chem 53: 1413-37 (2010) Article DOI: 10.1021/jm901132v BindingDB Entry DOI: 10.7270/Q2VD6ZK0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50313647 (3-(2-(2-chlorobenzyl)-1H-benzo[d]imidazol-6-yl)-1-...) Show SMILES COCCCN1CCC(CC1)[C@H]1CC[C@@H](CC1)n1nc(-c2ccc3nc(Cc4ccccc4Cl)[nH]c3c2)c2c(N)ncnc12 |r,wU:14.18,wD:11.11,(7.5,-14.98,;6.88,-13.57,;7.78,-12.33,;7.16,-10.92,;8.06,-9.67,;7.43,-8.27,;8.34,-7.02,;7.71,-5.61,;6.18,-5.45,;5.28,-6.7,;5.9,-8.11,;5.55,-4.05,;6.46,-2.8,;5.83,-1.39,;4.3,-1.23,;3.4,-2.48,;4.02,-3.89,;3.68,.17,;2.17,.49,;2.01,2.03,;.67,2.8,;.67,4.34,;-.66,5.11,;-1.99,4.34,;-3.46,4.81,;-4.36,3.57,;-5.9,3.57,;-6.67,4.9,;-5.9,6.23,;-6.67,7.57,;-8.21,7.57,;-8.98,6.23,;-8.21,4.9,;-8.98,3.57,;-3.46,2.32,;-1.99,2.8,;-.66,2.03,;3.42,2.65,;3.89,4.12,;2.86,5.26,;5.4,4.44,;6.43,3.29,;5.95,1.83,;4.45,1.51,)| Show InChI InChI=1S/C34H41ClN8O/c1-44-18-4-15-42-16-13-23(14-17-42)22-7-10-26(11-8-22)43-34-31(33(36)37-21-38-34)32(41-43)25-9-12-28-29(19-25)40-30(39-28)20-24-5-2-3-6-27(24)35/h2-3,5-6,9,12,19,21-23,26H,4,7-8,10-11,13-18,20H2,1H3,(H,39,40)(H2,36,37,38)/t22-,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	81	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Curated by ChEMBL					Assay Description Inhibition of EGFR				J Med Chem 53: 1413-37 (2010) Article DOI: 10.1021/jm901132v BindingDB Entry DOI: 10.7270/Q2VD6ZK0
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50313648 (CHEMBL2374458 | trans-3-(2-(2-methoxybenzyl)-1H-be...) Show SMILES COc1ccccc1Cc1nc2ccc(cc2[nH]1)-c1nn([C@H]2CC[C@@H](CC2)C2CCN(C)CC2)c2ncnc(N)c12 |r,wU:21.23,wD:24.30,(12.06,2.98,;13.6,2.98,;14.37,4.32,;13.6,5.65,;14.37,6.99,;15.91,6.99,;16.68,5.65,;15.91,4.32,;16.68,2.98,;18.22,2.98,;19.13,4.23,;20.59,3.75,;21.92,4.52,;23.26,3.75,;23.26,2.21,;21.92,1.44,;20.59,2.21,;19.13,1.74,;24.59,1.44,;24.75,-.09,;26.26,-.41,;26.89,-1.81,;28.42,-1.97,;29.04,-3.38,;28.14,-4.63,;26.61,-4.47,;25.98,-3.06,;28.76,-6.03,;30.3,-6.2,;30.92,-7.6,;30.02,-8.85,;30.64,-10.25,;28.49,-8.69,;27.86,-7.28,;27.03,.93,;28.53,1.25,;29.01,2.71,;27.98,3.86,;26.47,3.54,;25.44,4.68,;26,2.07,)| Show InChI InChI=1S/C32H38N8O/c1-39-15-13-21(14-16-39)20-7-10-24(11-8-20)40-32-29(31(33)34-19-35-32)30(38-40)23-9-12-25-26(17-23)37-28(36-25)18-22-5-3-4-6-27(22)41-2/h3-6,9,12,17,19-21,24H,7-8,10-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35)/t20-,24?	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Curated by ChEMBL					Assay Description Inhibition of EGFR				J Med Chem 53: 1413-37 (2010) Article DOI: 10.1021/jm901132v BindingDB Entry DOI: 10.7270/Q2VD6ZK0
					More data for this Ligand-Target Pair