Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50002129   

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))	BDBM50258974 (CHEMBL4090601) Show SMILES Nc1ncnc2n(nc(-c3ccc4ccccc4c3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C23H22N6O/c1-2-19(30)28-11-5-8-18(13-28)29-23-20(22(24)25-14-26-23)21(27-29)17-10-9-15-6-3-4-7-16(15)12-17/h2-4,6-7,9-10,12,14,18H,1,5,8,11,13H2,(H2,24,25,26)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-fused human EGFR cytoplasmic domain T790M/C797S mutant expressed in baculovirus expression system using TK-substrate aft...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50258976 (CHEMBL4095447) Show SMILES Nc1ncnc2n(nc(-c3cccc4ccccc34)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-fused human EGFR cytoplasmic domain T790M/C797S mutant expressed in baculovirus expression system using TK-substrate aft...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50258975 (CHEMBL4094959) Show SMILES Cn1cc(-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c2ccccc12 |r| Show InChI InChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-fused human EGFR cytoplasmic domain T790M/C797S mutant expressed in baculovirus expression system using TK-substrate aft...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50453891 (CHEMBL4214567) Show SMILES Oc1ccc(F)cc1C(N1Cc2ccccc2C1=O)C(=O)Nc1nccs1 Show InChI InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of EGFR L858R/T790M mutant (unknown origin)				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50258974 (CHEMBL4090601) Show SMILES Nc1ncnc2n(nc(-c3ccc4ccccc4c3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C23H22N6O/c1-2-19(30)28-11-5-8-18(13-28)29-23-20(22(24)25-14-26-23)21(27-29)17-10-9-15-6-3-4-7-16(15)12-17/h2-4,6-7,9-10,12,14,18H,1,5,8,11,13H2,(H2,24,25,26)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system using TK-substrate after 25 min...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50453890 (CHEMBL4218431) Show SMILES Oc1ccc(cc1-c1nc(NCc2cnccn2)c2ccccc2n1)C#N Show InChI InChI=1S/C20H14N6O/c21-10-13-5-6-18(27)16(9-13)20-25-17-4-2-1-3-15(17)19(26-20)24-12-14-11-22-7-8-23-14/h1-9,11,27H,12H2,(H,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human EGFR d746-750/T790M/C797S mutant using poly-Glu-Tyr (4:1) as substrate after 2 hrs in presence of [gamma-33P]-ATP by ...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50453889 (CHEMBL4207984) Show SMILES Oc1ccc(cc1-c1nc(NCc2cccnc2)c2ccccc2n1)C#N Show InChI InChI=1S/C21H15N5O/c22-11-14-7-8-19(27)17(10-14)21-25-18-6-2-1-5-16(18)20(26-21)24-13-15-4-3-9-23-12-15/h1-10,12,27H,13H2,(H,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human EGFR d746-750/T790M/C797S mutant using poly-Glu-Tyr (4:1) as substrate after 2 hrs in presence of [gamma-33P]-ATP by ...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50258975 (CHEMBL4094959) Show SMILES Cn1cc(-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c2ccccc12 |r| Show InChI InChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system using TK-substrate after 25 min...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50453888 (CHEMBL4214588) Show SMILES COC(=O)c1ccc(O)c(c1)-c1nc(NCc2cccnc2)c2ccccc2n1 Show InChI InChI=1S/C22H18N4O3/c1-29-22(28)15-8-9-19(27)17(11-15)21-25-18-7-3-2-6-16(18)20(26-21)24-13-14-5-4-10-23-12-14/h2-12,27H,13H2,1H3,(H,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human EGFR d746-750/T790M/C797S mutant using poly-Glu-Tyr (4:1) as substrate after 2 hrs in presence of [gamma-33P]-ATP by ...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50258976 (CHEMBL4095447) Show SMILES Nc1ncnc2n(nc(-c3cccc4ccccc34)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system using TK-substrate after 25 min...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50258974 (CHEMBL4090601) Show SMILES Nc1ncnc2n(nc(-c3ccc4ccccc4c3)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C23H22N6O/c1-2-19(30)28-11-5-8-18(13-28)29-23-20(22(24)25-14-26-23)21(27-29)17-10-9-15-6-3-4-7-16(15)12-17/h2-4,6-7,9-10,12,14,18H,1,5,8,11,13H2,(H2,24,25,26)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	88	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human EGFR L858R/T790M/C797S mutant using TK-substrate after 10 mins by HTRF KinEASE-TK assay				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM78336 ((6E)-6-[4-(3-pyridinylmethylamino)-1H-quinazolin-2...) Show SMILES Oc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1 Show InChI InChI=1S/C20H16N4O/c25-18-10-4-2-8-16(18)20-23-17-9-3-1-7-15(17)19(24-20)22-13-14-6-5-11-21-12-14/h1-12,25H,13H2,(H,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	149	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human EGFR d746-750/T790M/C797S mutant using poly-Glu-Tyr (4:1) as substrate after 2 hrs in presence of [gamma-33P]-ATP by ...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50258975 (CHEMBL4094959) Show SMILES Cn1cc(-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c2ccccc12 |r| Show InChI InChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	838	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human EGFR L858R/T790M/C797S mutant using TK-substrate after 10 mins by HTRF KinEASE-TK assay				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50258976 (CHEMBL4095447) Show SMILES Nc1ncnc2n(nc(-c3cccc4ccccc34)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human EGFR L858R/T790M/C797S mutant using TK-substrate after 10 mins by HTRF KinEASE-TK assay				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM78336 ((6E)-6-[4-(3-pyridinylmethylamino)-1H-quinazolin-2...) Show SMILES Oc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1 Show InChI InChI=1S/C20H16N4O/c25-18-10-4-2-8-16(18)20-23-17-9-3-1-7-15(17)19(24-20)22-13-14-6-5-11-21-12-14/h1-12,25H,13H2,(H,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of wild type recombinant N-terminal GST-tagged human EGFR catalytic domain expressed in Sf9 insect cells using poly-Glu-Tyr (4:1) as subst...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50453889 (CHEMBL4207984) Show SMILES Oc1ccc(cc1-c1nc(NCc2cccnc2)c2ccccc2n1)C#N Show InChI InChI=1S/C21H15N5O/c22-11-14-7-8-19(27)17(10-14)21-25-18-6-2-1-5-16(18)20(26-21)24-13-15-4-3-9-23-12-15/h1-10,12,27H,13H2,(H,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of wild type recombinant N-terminal GST-tagged human EGFR catalytic domain expressed in Sf9 insect cells using poly-Glu-Tyr (4:1) as subst...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50453888 (CHEMBL4214588) Show SMILES COC(=O)c1ccc(O)c(c1)-c1nc(NCc2cccnc2)c2ccccc2n1 Show InChI InChI=1S/C22H18N4O3/c1-29-22(28)15-8-9-19(27)17(11-15)21-25-18-7-3-2-6-16(18)20(26-21)24-13-14-5-4-10-23-12-14/h2-12,27H,13H2,1H3,(H,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of wild type recombinant N-terminal GST-tagged human EGFR catalytic domain expressed in Sf9 insect cells using poly-Glu-Tyr (4:1) as subst...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50453890 (CHEMBL4218431) Show SMILES Oc1ccc(cc1-c1nc(NCc2cnccn2)c2ccccc2n1)C#N Show InChI InChI=1S/C20H14N6O/c21-10-13-5-6-18(27)16(9-13)20-25-17-4-2-1-3-15(17)19(26-20)24-12-14-11-22-7-8-23-14/h1-9,11,27H,12H2,(H,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Wenzhou Medical University Curated by ChEMBL					Assay Description Inhibition of wild type recombinant N-terminal GST-tagged human EGFR catalytic domain expressed in Sf9 insect cells using poly-Glu-Tyr (4:1) as subst...				J Med Chem 61: 4290-4300 (2018) Article DOI: 10.1021/acs.jmedchem.7b01310 BindingDB Entry DOI: 10.7270/Q2VQ358D
					More data for this Ligand-Target Pair