Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Epidermal growth factor receptor [696-1022,L858R]'   

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 [696-1022,L858R] (Homo sapiens (Human))	BDBM435718 (US10570155, Compound 2II | US11332479, Compound 2I...) Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O Show InChI InChI=1S/C21H23N7O4S/c1-2-26-10-11-27(33(26,30)31)9-8-23-20-22-7-6-17(24-20)19-18(15-4-3-5-16(29)14-15)25-21-28(19)12-13-32-21/h3-7,12-14,29H,2,8-11H2,1H3,(H,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.75	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SQ93MQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [696-1022,L858R] (Homo sapiens (Human))	BDBM50289149 (GW305074X | GW5074 | US10570155, GW5074 | US113324...) Show SMILES Oc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc23)cc1Br Show InChI InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3+	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.58	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SQ93MQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [696-1022,L858R] (Homo sapiens (Human))	BDBM435711 (US10570155, Compound 1II | US11332479, Compound 1I...) Show SMILES CN1CCN(CCNc2nccc(n2)-c2c(nc3occn23)-c2cccc(O)c2)S1(=O)=O Show InChI InChI=1S/C20H21N7O4S/c1-25-9-10-26(32(25,29)30)8-7-22-19-21-6-5-16(23-19)18-17(14-3-2-4-15(28)13-14)24-20-27(18)11-12-31-20/h2-6,11-13,28H,7-10H2,1H3,(H,21,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.95	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SQ93MQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [696-1022,L858R] (Homo sapiens (Human))	BDBM554465 (US11332479, Compound 52III) Show SMILES Nc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(F)cc2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.41	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SQ93MQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [696-1022,L858R] (Homo sapiens (Human))	BDBM554457 (US11332479, Compound 31II) Show SMILES CCN1CCN(CCNc2nccc(n2)-c2c(nc3sccn23)-c2ccc(F)c(O)c2)S1(=O)=O Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.83	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SQ93MQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [696-1022,L858R] (Homo sapiens (Human))	BDBM554458 (US11332479, Compound 37III) Show SMILES COc1cc(ccc1F)-c1nc2sccn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(F)cc2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13.8	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SQ93MQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [696-1022,L858R] (Homo sapiens (Human))	BDBM50396483 (PLX-4032 | RG 7204 | Ro 5185426 | US10570155, Vemu...) Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F Show InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (...				Citation and Details BindingDB Entry DOI: 10.7270/Q2SQ93MQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor [696-1022,L858R] (Homo sapiens (Human))	BDBM26105 (6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...) Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r| Show InChI InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.10	n/a	n/a	n/a	7.4	22
Harvard Medical School					Assay Description The fluorescence buffer was degassed and aerated with pure nitrogen gas to remove dissolved oxygen. The assay was carried out on a FluoroMax-2 fluoro...				Proc Natl Acad Sci U S A 105: 2070-5 (2008) Article DOI: 10.1073/pnas.0709662105 BindingDB Entry DOI: 10.7270/Q2DZ06MJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor [696-1022,L858R] (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 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	n/a	2.40	n/a	n/a	n/a	7.4	22
Harvard Medical School					Assay Description The fluorescence buffer was degassed and aerated with pure nitrogen gas to remove dissolved oxygen. The assay was carried out on a FluoroMax-2 fluoro...				Proc Natl Acad Sci U S A 105: 2070-5 (2008) Article DOI: 10.1073/pnas.0709662105 BindingDB Entry DOI: 10.7270/Q2DZ06MJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor [696-1022,L858R] (Homo sapiens (Human))	BDBM26105 (6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R...) Show SMILES CCN1CCN(Cc2ccc(cc2)-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)CC1 |r| Show InChI InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.70	n/a	n/a	n/a	7.4	22
Harvard Medical School					Assay Description The fluorescence buffer was degassed and aerated with pure nitrogen gas to remove dissolved oxygen. The assay was carried out on a FluoroMax-2 fluoro...				Cancer Cell 11: 217-27 (2007) Article DOI: 10.1016/j.ccr.2006.12.017 BindingDB Entry DOI: 10.7270/Q2JQ0ZBW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor [696-1022,L858R] (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 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	n/a	2.60	n/a	n/a	n/a	7.4	22
Harvard Medical School					Assay Description The fluorescence buffer was degassed and aerated with pure nitrogen gas to remove dissolved oxygen. The assay was carried out on a FluoroMax-2 fluoro...				Cancer Cell 11: 217-27 (2007) Article DOI: 10.1016/j.ccr.2006.12.017 BindingDB Entry DOI: 10.7270/Q2JQ0ZBW
					More data for this Ligand-Target Pair				3D Structure (crystal)