Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 8160   

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 [T790M,L858R] (Homo sapiens (Human))	BDBM235633 (US9388170, 20) Show SMILES CCN(CC)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1 |r| Show InChI InChI=1S/C28H31N5O3/c1-4-20-9-7-10-21(15-20)31-28-23-16-25(32-27(34)11-8-13-33(5-2)6-3)26(17-24(23)29-19-30-28)36-22-12-14-35-18-22/h1,7-11,15-17,19,22H,5-6,12-14,18H2,2-3H3,(H,32,34)(H,29,30,31)/b11-8+/t22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description BT474 Cell Line: 1. 5×103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...				US Patent US9388170 (2016) BindingDB Entry DOI: 10.7270/Q2P849S4
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [T790M,L858R] (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 GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description BT474 Cell Line: 1. 5×103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...				US Patent US9388170 (2016) BindingDB Entry DOI: 10.7270/Q2P849S4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor [T790M,L858R] (Homo sapiens (Human))	BDBM50123190 (CHEMBL3622645 | US9388170, 13) Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1 |r| Show InChI InChI=1S/C26H27N5O3/c1-4-18-7-5-8-19(13-18)29-26-21-14-23(30-25(32)9-6-11-31(2)3)24(15-22(21)27-17-28-26)34-20-10-12-33-16-20/h1,5-9,13-15,17,20H,10-12,16H2,2-3H3,(H,30,32)(H,27,28,29)/b9-6+/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description BT474 Cell Line: 1. 5×103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...				US Patent US9388170 (2016) BindingDB Entry DOI: 10.7270/Q2P849S4
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [T790M] (Homo sapiens (Human))	BDBM235633 (US9388170, 20) Show SMILES CCN(CC)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1 |r| Show InChI InChI=1S/C28H31N5O3/c1-4-20-9-7-10-21(15-20)31-28-23-16-25(32-27(34)11-8-13-33(5-2)6-3)26(17-24(23)29-19-30-28)36-22-12-14-35-18-22/h1,7-11,15-17,19,22H,5-6,12-14,18H2,2-3H3,(H,32,34)(H,29,30,31)/b11-8+/t22-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description BT474 Cell Line: 1. 5×103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...				US Patent US9388170 (2016) BindingDB Entry DOI: 10.7270/Q2P849S4
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [T790M] (Homo sapiens (Human))	BDBM50123190 (CHEMBL3622645 | US9388170, 13) Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3cccc(c3)C#C)ncnc2cc1O[C@H]1CCOC1 |r| Show InChI InChI=1S/C26H27N5O3/c1-4-18-7-5-8-19(13-18)29-26-21-14-23(30-25(32)9-6-11-31(2)3)24(15-22(21)27-17-28-26)34-20-10-12-33-16-20/h1,5-9,13-15,17,20H,10-12,16H2,2-3H3,(H,30,32)(H,27,28,29)/b9-6+/t20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description BT474 Cell Line: 1. 5×103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 10...				US Patent US9388170 (2016) BindingDB Entry DOI: 10.7270/Q2P849S4
					More data for this Ligand-Target Pair