Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50002024   

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))	BDBM50322823 ((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...) Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r| Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1	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 PDB Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50452353 (CHEMBL4211835) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(OCCCN(C)C)c(OCCCN(C)C)cc21 Show InChI InChI=1S/C21H26NO/c23-18-10-8-17-9-11-21-19(20(17)15-18)7-4-13-22(21)14-12-16-5-2-1-3-6-16/h1-7,13,17-18,20,23H,8-12,14-15H2/q+1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50452338 (CHEMBL4215397) Show SMILES OC(=O)C(F)(F)F.COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(OCCCNC(N)=N)c(OC)cc21 Show InChI InChI=1S/C32H30N4O8/c1-40-22-6-5-17(12-20(22)37)27-28-19-14-25(42-3)26(43-10-4-8-35-32(33)34)15-23(19)44-31(39)30(28)36-9-7-16-11-21(38)24(41-2)13-18(16)29(27)36/h5-7,9,11-15,37-38H,4,8,10H2,1-3H3,(H4,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50452342 (CHEMBL4210550) Show SMILES OC(=O)C(F)(F)F.COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(OCCCN(C)C)c(O)cc21 Show InChI InChI=1S/C32H30N2O8/c1-33(2)9-5-11-41-27-16-25-20(14-23(27)37)29-28(18-6-7-24(39-3)21(35)13-18)30-19-15-26(40-4)22(36)12-17(19)8-10-34(30)31(29)32(38)42-25/h6-8,10,12-16,35-37H,5,9,11H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50452333 (CHEMBL4206193) Show SMILES OC(=O)C(F)(F)F.COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(OCCCN(C)C)c(OC)cc21 Show InChI InChI=1S/C33H32N2O8/c1-34(2)10-6-12-42-28-17-25-21(16-27(28)41-5)30-29(19-7-8-24(39-3)22(36)14-19)31-20-15-26(40-4)23(37)13-18(20)9-11-35(31)32(30)33(38)43-25/h7-9,11,13-17,36-37H,6,10,12H2,1-5H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	188	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50452341 (CHEMBL4205688) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(OCCN(C)C)c(OCCN(C)C)cc21 Show InChI InChI=1S/C35H37N3O8/c1-36(2)11-13-44-29-18-23-27(19-30(29)45-14-12-37(3)4)46-35(41)34-32(23)31(21-7-8-26(42-5)24(39)16-21)33-22-17-28(43-6)25(40)15-20(22)9-10-38(33)34/h7-10,15-19,39-40H,11-14H2,1-6H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	233	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50452332 (CHEMBL4218447) Show SMILES COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(OC)c(O)cc21 Show InChI InChI=1S/C28H21NO8/c1-34-20-5-4-14(9-17(20)30)24-25-16-10-19(32)23(36-3)12-21(16)37-28(33)27(25)29-7-6-13-8-18(31)22(35-2)11-15(13)26(24)29/h4-12,30-32H,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	397	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50452352 (CHEMBL4213519) Show SMILES OC(=O)C(F)(F)F.COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(OCCN(C)C)c(OC)cc21 Show InChI InChI=1S/C16H24NO/c1-2-9-17-10-3-4-15-14-7-6-13(18)11-12(14)5-8-16(15)17/h3-4,10,12-14,18H,2,5-9,11H2,1H3/q+1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50452351 (CHEMBL4217913) Show SMILES OC(=O)C(F)(F)F.COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(OC)c(OCCN(C)C)cc21 Show InChI InChI=1S/C22H28NO/c1-24-19-11-9-18-10-12-22-20(21(18)16-19)8-5-14-23(22)15-13-17-6-3-2-4-7-17/h2-8,14,18-19,21H,9-13,15-16H2,1H3/q+1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50452350 (CHEMBL4216798) Show SMILES CS(O)(=O)=O.CS(O)(=O)=O.COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(OCCCN3CCOCC3)c(OCCCN3CCOCC3)cc21 Show InChI InChI=1S/C15H22NO/c1-2-16-9-3-4-13-14-10-12(17)7-5-11(14)6-8-15(13)16/h3-4,9,11-12,14,17H,2,5-8,10H2,1H3/q+1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50077360 (3,10-Dihydroxy-13-(3-hydroxy-4-methoxy-phenyl)-2,1...) Show SMILES COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(O)c(OC)cc21 Show InChI InChI=1S/C28H21NO8/c1-34-20-5-4-14(9-17(20)30)24-25-16-11-23(36-3)19(32)12-21(16)37-28(33)27(25)29-7-6-13-8-18(31)22(35-2)10-15(13)26(24)29/h4-12,30-32H,1-3H3	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	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair
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	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50452340 (CHEMBL4216281) Show SMILES OC(=O)C(F)(F)F.COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(OCCNC(N)=N)c(OC)cc21 Show InChI InChI=1S/C31H28N4O8/c1-39-21-5-4-16(11-19(21)36)26-27-18-13-24(41-3)25(42-9-7-34-31(32)33)14-22(18)43-30(38)29(27)35-8-6-15-10-20(37)23(40-2)12-17(15)28(26)35/h4-6,8,10-14,36-37H,7,9H2,1-3H3,(H4,32,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50452343 (CHEMBL4214035) Show SMILES COc1ccc(cc1O)-c1c2c(n3ccc4cc(O)c(OC)cc4c13)c(=O)oc1cc(OC)c(OC)cc21 Show InChI InChI=1S/C29H23NO8/c1-34-20-6-5-15(10-18(20)31)25-26-17-12-23(36-3)24(37-4)13-21(17)38-29(33)28(26)30-8-7-14-9-19(32)22(35-2)11-16(14)27(25)30/h5-13,31-32H,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Nagasaki University Curated by ChEMBL					Assay Description Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide su...				Bioorg Med Chem 25: 6563-6580 (2017) Article DOI: 10.1016/j.bmc.2017.10.030 BindingDB Entry DOI: 10.7270/Q2RB7764
					More data for this Ligand-Target Pair