Compile Data Set for Download or QSAR

Found 118 hits with Last Name = 'mullin' and Initial = 'rj'   

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
Folylpolyglutamate synthase, mitochondrial (Homo sapiens (Human))	BDBM50002471 (5-Amino-2-{4-[(2-amino-4-oxo-2,3,4,4a,5,6,7,8-octa...) Show SMILES NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(O)=O Show InChI InChI=1S/C20H27N7O4/c21-7-1-2-15(19(30)31)25-17(28)12-3-5-13(6-4-12)23-9-11-8-14-16(24-10-11)26-20(22)27-18(14)29/h3-6,11,15,23H,1-2,7-10,21H2,(H,25,28)(H,30,31)(H4,22,24,26,27,29)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of South Carolina Curated by ChEMBL					Assay Description Potent inhibitor of Folyl-polyglutamate synthase obtained from porcine				J Med Chem 35: 2002-6 (1992) BindingDB Entry DOI: 10.7270/Q2X9297Q
					More data for this Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3 (Mus musculus)	BDBM50002471 (5-Amino-2-{4-[(2-amino-4-oxo-2,3,4,4a,5,6,7,8-octa...) Show SMILES NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3C2)cc1)C(O)=O Show InChI InChI=1S/C20H27N7O4/c21-7-1-2-15(19(30)31)25-17(28)12-3-5-13(6-4-12)23-9-11-8-14-16(24-10-11)26-20(22)27-18(14)29/h3-6,11,15,23H,1-2,7-10,21H2,(H,25,28)(H,30,31)(H4,22,24,26,27,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of South Carolina Curated by ChEMBL					Assay Description potent inhibitor of GAR Tfase obtained from porcine				J Med Chem 35: 2002-6 (1992) BindingDB Entry DOI: 10.7270/Q2X9297Q
					More data for this Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial (Homo sapiens (Human))	BDBM50002473 (5-Amino-2-{4-[(2-amino-4-oxo-3,4-dihydro-pteridin-...) Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(O)=O Show InChI InChI=1S/C19H22N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,9,13,22H,1-2,7-8,20H2,(H,25,28)(H,30,31)(H3,21,23,26,27,29)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of South Carolina Curated by ChEMBL					Assay Description The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase				J Med Chem 35: 2002-6 (1992) BindingDB Entry DOI: 10.7270/Q2X9297Q
					More data for this Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial (Homo sapiens (Human))	BDBM50002472 (5-Amino-2-{4-[(2-amino-5-chloro-4-oxo-3,4-dihydro-...) Show SMILES NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)[nH]c(=O)c3c2Cl)cc1)C(O)=O Show InChI InChI=1S/C21H23ClN6O4/c22-17-12(5-8-14-16(17)19(30)28-21(24)27-14)10-25-13-6-3-11(4-7-13)18(29)26-15(20(31)32)2-1-9-23/h3-8,15,25H,1-2,9-10,23H2,(H,26,29)(H,31,32)(H3,24,27,28,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of South Carolina Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity against hog liver Folyl-polyglutamate synthase				J Med Chem 35: 2002-6 (1992) BindingDB Entry DOI: 10.7270/Q2X9297Q
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256016 (CHEMBL475768 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 Show InChI InChI=1S/C27H24ClFN4O4S2/c1-39(34,35)10-9-30-14-20-6-8-24(37-20)25-13-22-26(38-25)27(32-16-31-22)33-19-5-7-23(21(28)12-19)36-15-17-3-2-4-18(29)11-17/h2-8,11-13,16,30H,9-10,14-15H2,1H3,(H,31,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256032 (CHEMBL475594 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES CN(C)Cc1ccc(o1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 Show InChI InChI=1S/C26H22ClFN4O2S/c1-32(2)13-19-7-9-23(34-19)24-12-21-25(35-24)26(30-15-29-21)31-18-6-8-22(20(27)11-18)33-14-16-4-3-5-17(28)10-16/h3-12,15H,13-14H2,1-2H3,(H,29,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256035 (2-((5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamin...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)-c3ccc(CNCC#N)o3)cc2Cl)c1 Show InChI InChI=1S/C26H19ClFN5O2S/c27-20-11-18(4-6-22(20)34-14-16-2-1-3-17(28)10-16)33-26-25-21(31-15-32-26)12-24(36-25)23-7-5-19(35-23)13-30-9-8-29/h1-7,10-12,15,30H,9,13-14H2,(H,31,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256036 (CHEMBL474431 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES CS(=O)(=O)CCNCc1cc(cs1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 Show InChI InChI=1S/C27H24ClFN4O3S3/c1-39(34,35)8-7-30-13-21-10-18(15-37-21)25-12-23-26(38-25)27(32-16-31-23)33-20-5-6-24(22(28)11-20)36-14-17-3-2-4-19(29)9-17/h2-6,9-12,15-16,30H,7-8,13-14H2,1H3,(H,31,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256034 ((5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)t...) Show SMILES OCc1ccc(o1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 Show InChI InChI=1S/C24H17ClFN3O3S/c25-18-9-16(4-6-20(18)31-12-14-2-1-3-15(26)8-14)29-24-23-19(27-13-28-24)10-22(33-23)21-7-5-17(11-30)32-21/h1-10,13,30H,11-12H2,(H,27,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256017 (CHEMBL475769 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES CS(=O)(=O)CCNCc1cc(co1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 Show InChI InChI=1S/C27H24ClFN4O4S2/c1-39(34,35)8-7-30-13-21-10-18(15-36-21)25-12-23-26(38-25)27(32-16-31-23)33-20-5-6-24(22(28)11-20)37-14-17-3-2-4-19(29)9-17/h2-6,9-12,15-16,30H,7-8,13-14H2,1H3,(H,31,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256038 (CHEMBL473437 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES CN(C)Cc1ccc([nH]1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 Show InChI InChI=1S/C26H23ClFN5OS/c1-33(2)13-19-6-8-21(31-19)24-12-22-25(35-24)26(30-15-29-22)32-18-7-9-23(20(27)11-18)34-14-16-4-3-5-17(28)10-16/h3-12,15,31H,13-14H2,1-2H3,(H,29,30,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256033 (CHEMBL475761 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES CN1CCN(Cc2ccc(o2)-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)CC1 Show InChI InChI=1S/C29H27ClFN5O2S/c1-35-9-11-36(12-10-35)16-22-6-8-26(38-22)27-15-24-28(39-27)29(33-18-32-24)34-21-5-7-25(23(30)14-21)37-17-19-3-2-4-20(31)13-19/h2-8,13-15,18H,9-12,16-17H2,1H3,(H,32,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256039 (CHEMBL473438 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES CCNCc1ccc([nH]1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 Show InChI InChI=1S/C26H23ClFN5OS/c1-2-29-13-19-6-8-21(32-19)24-12-22-25(35-24)26(31-15-30-22)33-18-7-9-23(20(27)11-18)34-14-16-4-3-5-17(28)10-16/h3-12,15,29,32H,2,13-14H2,1H3,(H,30,31,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50256040 (CHEMBL480349 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1 Show InChI InChI=1S/C27H24ClFN4O4S2/c1-39(34,35)10-9-30-14-20-6-8-24(37-20)25-13-21-26(31-16-32-27(21)38-25)33-19-5-7-23(22(28)12-19)36-15-17-3-2-4-18(29)11-17/h2-8,11-13,16,30H,9-10,14-15H2,1H3,(H,31,32,33)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ErbB2				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256020 (CHEMBL475446 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES CS(=O)(=O)CCNCc1ccc([nH]1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 Show InChI InChI=1S/C27H25ClFN5O3S2/c1-39(35,36)10-9-30-14-20-5-7-22(33-20)25-13-23-26(38-25)27(32-16-31-23)34-19-6-8-24(21(28)12-19)37-15-17-3-2-4-18(29)11-17/h2-8,11-13,16,30,33H,9-10,14-15H2,1H3,(H,31,32,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256018 (CHEMBL473427 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)-c3cccs3)cc2Cl)c1 Show InChI InChI=1S/C23H15ClFN3OS2/c24-17-10-16(6-7-19(17)29-12-14-3-1-4-15(25)9-14)28-23-22-18(26-13-27-23)11-21(31-22)20-5-2-8-30-20/h1-11,13H,12H2,(H,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256041 (CHEMBL506414 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4sc(cc34)-c3cccs3)cc2Cl)c1 Show InChI InChI=1S/C23H15ClFN3OS2/c24-18-10-16(6-7-19(18)29-12-14-3-1-4-15(25)9-14)28-22-17-11-21(20-5-2-8-30-20)31-23(17)27-13-26-22/h1-11,13H,12H2,(H,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (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 UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ErbB2				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM5459 (6-alkoxy-4-anilinoquinazoline 8e | N-{3-chloro-4-[...) Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C28H30ClFN4O4S/c1-39(35,36)14-12-31-11-2-3-13-37-23-8-9-26-24(17-23)28(33-19-32-26)34-22-7-10-27(25(29)16-22)38-18-20-5-4-6-21(30)15-20/h4-10,15-17,19,31H,2-3,11-14,18H2,1H3,(H,32,33,34)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	7.5	23
GlaxoSmithKline					Assay Description Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...				Bioorg Med Chem Lett 13: 637-40 (2003) Article DOI: 10.1016/s0960-894x(02)01047-8 BindingDB Entry DOI: 10.7270/Q2D21VS2
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256015 (CHEMBL479800 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)-c3ccco3)cc2Cl)c1 Show InChI InChI=1S/C23H15ClFN3O2S/c24-17-10-16(6-7-19(17)30-12-14-3-1-4-15(25)9-14)28-23-22-18(26-13-27-23)11-21(31-22)20-5-2-8-29-20/h1-11,13H,12H2,(H,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5456 (6-alkoxy-4-anilinoquinazoline 8b | N-(3-ethynylphe...) Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3cccc(c3)C#C)c2c1 Show InChI InChI=1S/C23H26N4O3S/c1-3-18-7-6-8-19(15-18)27-23-21-16-20(9-10-22(21)25-17-26-23)30-13-5-4-11-24-12-14-31(2,28)29/h1,6-10,15-17,24H,4-5,11-14H2,2H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	7.5	23
GlaxoSmithKline					Assay Description Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...				Bioorg Med Chem Lett 13: 637-40 (2003) Article DOI: 10.1016/s0960-894x(02)01047-8 BindingDB Entry DOI: 10.7270/Q2D21VS2
					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	11	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256040 (CHEMBL480349 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1 Show InChI InChI=1S/C27H24ClFN4O4S2/c1-39(34,35)10-9-30-14-20-6-8-24(37-20)25-13-21-26(31-16-32-27(21)38-25)33-19-5-7-23(22(28)12-19)36-15-17-3-2-4-18(29)11-17/h2-8,11-13,16,30H,9-10,14-15H2,1H3,(H,31,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50256021 (CHEMBL514938 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4sc(cc34)-c3ccco3)cc2Cl)c1 Show InChI InChI=1S/C23H15ClFN3O2S/c24-18-10-16(6-7-19(18)30-12-14-3-1-4-15(25)9-14)28-22-17-11-21(20-5-2-8-29-20)31-23(17)27-13-26-22/h1-11,13H,12H2,(H,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ErbB2				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50256021 (CHEMBL514938 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4sc(cc34)-c3ccco3)cc2Cl)c1 Show InChI InChI=1S/C23H15ClFN3O2S/c24-18-10-16(6-7-19(18)30-12-14-3-1-4-15(25)9-14)28-22-17-11-21(20-5-2-8-29-20)31-23(17)27-13-26-22/h1-11,13H,12H2,(H,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28511 ((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES NC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C26H21ClFN5O3S/c27-21-10-18(5-7-23(21)35-13-15-2-1-3-16(28)8-15)33-25-24-22(31-14-32-25)11-20(37-24)6-4-17-9-19(12-30-17)36-26(29)34/h1-3,5,7-8,10-11,14,17,19,30H,9,12-13H2,(H2,29,34)(H,31,32,33)/t17-,19-/m1/s1	PDB MMDB 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
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM5460 (6-alkoxy-4-anilinoquinazoline 8f | N-{1-[(3-fluoro...) Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c2c1 Show InChI InChI=1S/C29H31FN6O3S/c1-40(37,38)14-12-31-11-2-3-13-39-25-8-9-27-26(17-25)29(33-20-32-27)35-24-7-10-28-22(16-24)18-34-36(28)19-21-5-4-6-23(30)15-21/h4-10,15-18,20,31H,2-3,11-14,19H2,1H3,(H,32,33,35)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	7.5	23
GlaxoSmithKline					Assay Description Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...				Bioorg Med Chem Lett 13: 637-40 (2003) Article DOI: 10.1016/s0960-894x(02)01047-8 BindingDB Entry DOI: 10.7270/Q2D21VS2
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5457 (6-alkoxy-4-anilinoquinazoline 8c | N-(3-chloro-4-f...) Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 Show InChI InChI=1S/C21H24ClFN4O3S/c1-31(28,29)11-9-24-8-2-3-10-30-16-5-7-20-17(13-16)21(26-14-25-20)27-15-4-6-19(23)18(22)12-15/h4-7,12-14,24H,2-3,8-11H2,1H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	7.5	23
GlaxoSmithKline					Assay Description Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...				Bioorg Med Chem Lett 13: 637-40 (2003) Article DOI: 10.1016/s0960-894x(02)01047-8 BindingDB Entry DOI: 10.7270/Q2D21VS2
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28512 ((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C27H23ClFN5O3S/c1-30-27(35)37-20-10-18(31-13-20)5-7-21-12-23-25(38-21)26(33-15-32-23)34-19-6-8-24(22(28)11-19)36-14-16-3-2-4-17(29)9-16/h2-4,6,8-9,11-12,15,18,20,31H,10,13-14H2,1H3,(H,30,35)(H,32,33,34)/t18-,20-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28518 ((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCNCC3)cc2Cl)c1 |r| Show InChI InChI=1S/C30H28ClFN6O3S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)37-29-28-26(35-18-36-29)15-24(42-28)6-4-21-13-23(16-34-21)41-30(39)38-10-8-33-9-11-38/h1-3,5,7,12,14-15,18,21,23,33-34H,8-11,13,16-17H2,(H,35,36,37)/t21-,23-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28526 ((3R,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CCNC(=O)O[C@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5460 (6-alkoxy-4-anilinoquinazoline 8f | N-{1-[(3-fluoro...) Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c2c1 Show InChI InChI=1S/C29H31FN6O3S/c1-40(37,38)14-12-31-11-2-3-13-39-25-8-9-27-26(17-25)29(33-20-32-27)35-24-7-10-28-22(16-24)18-34-36(28)19-21-5-4-6-23(30)15-21/h4-10,15-18,20,31H,2-3,11-14,19H2,1H3,(H,32,33,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	7.5	23
GlaxoSmithKline					Assay Description Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...				Bioorg Med Chem Lett 13: 637-40 (2003) Article DOI: 10.1016/s0960-894x(02)01047-8 BindingDB Entry DOI: 10.7270/Q2D21VS2
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5459 (6-alkoxy-4-anilinoquinazoline 8e | N-{3-chloro-4-[...) Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C28H30ClFN4O4S/c1-39(35,36)14-12-31-11-2-3-13-37-23-8-9-26-24(17-23)28(33-19-32-26)34-22-7-10-27(25(29)16-22)38-18-20-5-4-6-21(30)15-20/h4-10,15-17,19,31H,2-3,11-14,18H2,1H3,(H,32,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	7.5	23
GlaxoSmithKline					Assay Description Enzymatic reactions were initiated by adding kinase to the reaction mixture containing ATP, [gamma-33P] ATP, peptide substrate and test inhibitor com...				Bioorg Med Chem Lett 13: 637-40 (2003) Article DOI: 10.1016/s0960-894x(02)01047-8 BindingDB Entry DOI: 10.7270/Q2D21VS2
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM28514 ((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CN(C)C(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C28H25ClFN5O3S/c1-35(2)28(36)38-21-11-19(31-14-21)6-8-22-13-24-26(39-22)27(33-16-32-24)34-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,11,14-15H2,1-2H3,(H,32,33,34)/t19-,21-/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	28	n/a	n/a	n/a	n/a	7.5	23
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50256036 (CHEMBL474431 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES CS(=O)(=O)CCNCc1cc(cs1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 Show InChI InChI=1S/C27H24ClFN4O3S3/c1-39(34,35)8-7-30-13-21-10-18(15-37-21)25-12-23-26(38-25)27(32-16-31-23)33-20-5-6-24(22(28)11-20)36-14-17-3-2-4-19(29)9-17/h2-6,9-12,15-16,30H,7-8,13-14H2,1H3,(H,31,32,33)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ErbB2				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM28513 ((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CCNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21-/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	32	n/a	n/a	n/a	n/a	7.5	23
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM28526 ((3R,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CCNC(=O)O[C@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	7.5	23
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28516 ((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CCN(C)C(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C29H27ClFN5O3S/c1-3-36(2)29(37)39-22-12-20(32-15-22)7-9-23-14-25-27(40-23)28(34-17-33-25)35-21-8-10-26(24(30)13-21)38-16-18-5-4-6-19(31)11-18/h4-6,8,10-11,13-14,17,20,22,32H,3,12,15-16H2,1-2H3,(H,33,34,35)/t20-,22-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28517 ((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCCC3)cc2Cl)c1 |r| Show InChI InChI=1S/C30H27ClFN5O3S/c31-25-14-22(7-9-27(25)39-17-19-4-3-5-20(32)12-19)36-29-28-26(34-18-35-29)15-24(41-28)8-6-21-13-23(16-33-21)40-30(38)37-10-1-2-11-37/h3-5,7,9,12,14-15,18,21,23,33H,1-2,10-11,13,16-17H2,(H,34,35,36)/t21-,23-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28519 ((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CS(=O)(=O)CCNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C29H27ClFN5O5S2/c1-43(38,39)10-9-32-29(37)41-22-12-20(33-15-22)5-7-23-14-25-27(42-23)28(35-17-34-25)36-21-6-8-26(24(30)13-21)40-16-18-3-2-4-19(31)11-18/h2-4,6,8,11,13-14,17,20,22,33H,9-10,12,15-16H2,1H3,(H,32,37)(H,34,35,36)/t20-,22-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28520 ((3S,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CCNC(=O)O[C@@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28522 ((3S,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@H]3C[C@@H](CN3)OC(=O)N3CCOCC3)cc2Cl)c1 |r| Show InChI InChI=1S/C30H27ClFN5O4S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)36-29-28-26(34-18-35-29)15-24(42-28)6-4-21-13-23(16-33-21)41-30(38)37-8-10-39-11-9-37/h1-3,5,7,12,14-15,18,21,23,33H,8-11,13,16-17H2,(H,34,35,36)/t21-,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM28511 ((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES NC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C26H21ClFN5O3S/c27-21-10-18(5-7-23(21)35-13-15-2-1-3-16(28)8-15)33-25-24-22(31-14-32-25)11-20(37-24)6-4-17-9-19(12-30-17)36-26(29)34/h1-3,5,7-8,10-11,14,17,19,30H,9,12-13H2,(H2,29,34)(H,31,32,33)/t17-,19-/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	40	n/a	n/a	n/a	n/a	7.5	23
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM28519 ((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CS(=O)(=O)CCNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C29H27ClFN5O5S2/c1-43(38,39)10-9-32-29(37)41-22-12-20(33-15-22)5-7-23-14-25-27(42-23)28(35-17-34-25)36-21-6-8-26(24(30)13-21)40-16-18-3-2-4-19(31)11-18/h2-4,6,8,11,13-14,17,20,22,33H,9-10,12,15-16H2,1H3,(H,32,37)(H,34,35,36)/t20-,22-/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	40	n/a	n/a	n/a	n/a	7.5	23
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM28521 ((3S,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CN(C)C(=O)O[C@@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C28H25ClFN5O3S/c1-35(2)28(36)38-21-11-19(31-14-21)6-8-22-13-24-26(39-22)27(33-16-32-24)34-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,11,14-15H2,1-2H3,(H,32,33,34)/t19-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	7.5	23
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM28522 ((3S,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@H]3C[C@@H](CN3)OC(=O)N3CCOCC3)cc2Cl)c1 |r| Show InChI InChI=1S/C30H27ClFN5O4S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)36-29-28-26(34-18-35-29)15-24(42-28)6-4-21-13-23(16-33-21)41-30(38)37-8-10-39-11-9-37/h1-3,5,7,12,14-15,18,21,23,33H,8-11,13,16-17H2,(H,34,35,36)/t21-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	7.5	23
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28521 ((3S,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CN(C)C(=O)O[C@@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C28H25ClFN5O3S/c1-35(2)28(36)38-21-11-19(31-14-21)6-8-22-13-24-26(39-22)27(33-16-32-24)34-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,31H,11,14-15H2,1-2H3,(H,32,33,34)/t19-,21-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28525 ((3S,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@@H](CN3)OC(=O)N3CCOCC3)cc2Cl)c1 |r| Show InChI InChI=1S/C30H27ClFN5O4S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)36-29-28-26(34-18-35-29)15-24(42-28)6-4-21-13-23(16-33-21)41-30(38)37-8-10-39-11-9-37/h1-3,5,7,12,14-15,18,21,23,33H,8-11,13,16-17H2,(H,34,35,36)/t21-,23+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50256041 (CHEMBL506414 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...) Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4sc(cc34)-c3cccs3)cc2Cl)c1 Show InChI InChI=1S/C23H15ClFN3OS2/c24-18-10-16(6-7-19(18)29-12-14-3-1-4-15(25)9-14)28-22-17-11-21(20-5-2-8-30-20)31-23(17)27-13-26-22/h1-11,13H,12H2,(H,26,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ErbB2				Bioorg Med Chem Lett 19: 817-20 (2009) Article DOI: 10.1016/j.bmcl.2008.12.011 BindingDB Entry DOI: 10.7270/Q2TH8NNN
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM28513 ((3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)meth...) Show SMILES CCNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |r| Show InChI InChI=1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(H,33,34,35)/t19-,21-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Assays were performed in 96-well polystyrene round-bottomed plates in reaction buffer containing biotinylated substrate and purified kinase in the pr...				Bioorg Med Chem Lett 19: 21-6 (2009) Article DOI: 10.1016/j.bmcl.2008.11.023 BindingDB Entry DOI: 10.7270/Q2NV9GKZ
					More data for this Ligand-Target Pair

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