Compile Data Set for Download or QSAR

Found 80 hits with Last Name = 'knight' and Initial = 'wb'   

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
Neutrophil elastase (Homo sapiens (Human))	BDBM50015931 (3-Benzenesulfonylmethyl-7-methoxy-5,5,8-trioxo-5la...) Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CS(=O)(=O)c1ccccc1)CS2(=O)=O |t:15| Show InChI InChI=1S/C19H23NO8S2/c1-19(2,3)28-18(22)14-12(10-29(23,24)13-8-6-5-7-9-13)11-30(25,26)17-15(27-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3/t15-,17?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity against human leukocyte elastase (HLE)				J Med Chem 33: 2529-35 (1990) BindingDB Entry DOI: 10.7270/Q2FQ9VK8
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50015926 (7-Methoxy-3-methoxymethyl-5,5,8-trioxo-5lambda*6*-...) Show SMILES COCC1=C(N2C([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C |t:3| Show InChI InChI=1S/C14H21NO7S/c1-14(2,3)22-13(17)9-8(6-20-4)7-23(18,19)12-10(21-5)11(16)15(9)12/h10,12H,6-7H2,1-5H3/t10-,12?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity against human leukocyte elastase (HLE)				J Med Chem 33: 2529-35 (1990) BindingDB Entry DOI: 10.7270/Q2FQ9VK8
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50283470 (2-(4-Chloro-phenylamino)-5H-[1,3]thiazino[5,4-b]in...) Show SMILES Oc1sc(Nc2ccc(Cl)cc2)nc2c1nc1ccccc21 Show InChI InChI=1S/C16H10ClN3OS/c17-9-5-7-10(8-6-9)18-16-20-13-11-3-1-2-4-12(11)19-14(13)15(21)22-16/h1-8,21H,(H,18,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of human leukocyte Elastase at 23 microM concentration from human polymorphonuclear leukocytes				Bioorg Med Chem Lett 4: 2399-2404 (1994) Article DOI: 10.1016/S0960-894X(01)80398-X BindingDB Entry DOI: 10.7270/Q2BZ65Z8
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50283469 (2-Phenylamino-5H-[1,3]thiazino[5,4-b]indol-4-one |...) Show SMILES Oc1sc(Nc2ccccc2)nc2c3ccccc3nc12 Show InChI InChI=1S/C16H11N3OS/c20-15-14-13(11-8-4-5-9-12(11)18-14)19-16(21-15)17-10-6-2-1-3-7-10/h1-9,20H,(H,17,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	4.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for inhibition of human leukocyte Elastase at 64 microM concentration from human polymorphonuclear leukocytes				Bioorg Med Chem Lett 4: 2399-2404 (1994) Article DOI: 10.1016/S0960-894X(01)80398-X BindingDB Entry DOI: 10.7270/Q2BZ65Z8
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM85462 (Pyrazolooxadiazinone, 2c) Show SMILES Cc1nn(c2NC(=O)ONc12)-c1ccc(Cl)cc1 Show InChI InChI=1S/C11H9ClN4O2/c1-6-9-10(13-11(17)18-15-9)16(14-6)8-4-2-7(12)3-5-8/h2-5,15H,1H3,(H,13,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.70E+4	-23.2	n/a	n/a	n/a	n/a	n/a	n/a	25
Università di Ferrara					Assay Description The enzyme were assayed spectrophotometrically at 410nm with p-nitroanilide substrates at 25 C.				J Enzym Inhib 16: 15-34 (2001) Article DOI: 10.1080/14756360109162352 BindingDB Entry DOI: 10.7270/Q2XP73FM
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM85460 (Pyrazolooxadiazinone, 2a) Show SMILES Cc1nn(c2NC(=O)ONc12)-c1ccccc1 Show InChI InChI=1S/C11H10N4O2/c1-7-9-10(12-11(16)17-14-9)15(13-7)8-5-3-2-4-6-8/h2-6,14H,1H3,(H,12,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.40E+4	-23.0	n/a	n/a	n/a	n/a	n/a	n/a	25
Università di Ferrara					Assay Description The enzyme were assayed spectrophotometrically at 410nm with p-nitroanilide substrates at 25 C.				J Enzym Inhib 16: 15-34 (2001) Article DOI: 10.1080/14756360109162352 BindingDB Entry DOI: 10.7270/Q2XP73FM
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM85466 (Pyrazolooxadiazinone, 2l) Show SMILES CCCCc1nn(C)c2NC(=O)ONc12 Show InChI InChI=1S/C9H14N4O2/c1-3-4-5-6-7-8(13(2)11-6)10-9(14)15-12-7/h12H,3-5H2,1-2H3,(H,10,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.13E+5	-22.5	n/a	n/a	n/a	n/a	n/a	n/a	25
Università di Ferrara					Assay Description The enzyme were assayed spectrophotometrically at 410nm with p-nitroanilide substrates at 25 C.				J Enzym Inhib 16: 15-34 (2001) Article DOI: 10.1080/14756360109162352 BindingDB Entry DOI: 10.7270/Q2XP73FM
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM85465 (Pyrazolooxadiazinone, 2j) Show SMILES CCc1nn(C)c2NC(=O)ONc12 Show InChI InChI=1S/C7H10N4O2/c1-3-4-5-6(11(2)9-4)8-7(12)13-10-5/h10H,3H2,1-2H3,(H,8,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.99E+5	-21.1	n/a	n/a	n/a	n/a	n/a	n/a	25
Università di Ferrara					Assay Description The enzyme were assayed spectrophotometrically at 410nm with p-nitroanilide substrates at 25 C.				J Enzym Inhib 16: 15-34 (2001) Article DOI: 10.1080/14756360109162352 BindingDB Entry DOI: 10.7270/Q2XP73FM
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM85461 (Pyrazolooxadiazinone, 2b) Show SMILES Cc1nn(C)c2NC(=O)ONc12 Show InChI InChI=1S/C6H8N4O2/c1-3-4-5(10(2)8-3)7-6(11)12-9-4/h9H,1-2H3,(H,7,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.07E+5	-21.0	n/a	n/a	n/a	n/a	n/a	n/a	25
Università di Ferrara					Assay Description The enzyme were assayed spectrophotometrically at 410nm with p-nitroanilide substrates at 25 C.				J Enzym Inhib 16: 15-34 (2001) Article DOI: 10.1080/14756360109162352 BindingDB Entry DOI: 10.7270/Q2XP73FM
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM85464 (Pyrazolooxadiazinone, 2h) Show SMILES Cc1nn(c2NC(=O)ONc12)-c1cccc(c1)N(=O)=O Show InChI InChI=1S/C11H9N5O4/c1-6-9-10(12-11(17)20-14-9)15(13-6)7-3-2-4-8(5-7)16(18)19/h2-5,14H,1H3,(H,12,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	>8.40E+6	>-11.8	n/a	n/a	n/a	n/a	n/a	n/a	25
Università di Ferrara					Assay Description The enzyme were assayed spectrophotometrically at 410nm with p-nitroanilide substrates at 25 C.				J Enzym Inhib 16: 15-34 (2001) Article DOI: 10.1080/14756360109162352 BindingDB Entry DOI: 10.7270/Q2XP73FM
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM85463 (Pyrazolooxadiazinone, 2g) Show SMILES Cc1nn(c2NC(=O)ONc12)-c1ccccc1N(=O)=O Show InChI InChI=1S/C11H9N5O4/c1-6-9-10(12-11(17)20-14-9)15(13-6)7-4-2-3-5-8(7)16(18)19/h2-5,14H,1H3,(H,12,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	>8.40E+6	>-11.8	n/a	n/a	n/a	n/a	n/a	n/a	25
Università di Ferrara					Assay Description The enzyme were assayed spectrophotometrically at 410nm with p-nitroanilide substrates at 25 C.				J Enzym Inhib 16: 15-34 (2001) Article DOI: 10.1080/14756360109162352 BindingDB Entry DOI: 10.7270/Q2XP73FM
					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))	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
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
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
Neutrophil elastase (Homo sapiens (Human))	BDBM50015924 (3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1cccc(c1)C(=O)OC)=C(COC(C)=O)CS2(=O)=O |t:23| Show InChI InChI=1S/C20H21NO10S/c1-11(22)30-9-14-10-32(26,27)18-16(28-2)17(23)21(18)15(14)20(25)31-8-12-5-4-6-13(7-12)19(24)29-3/h4-7,16,18H,8-10H2,1-3H3/t16-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5451 (6-alkoxy-4-anilinoquinazoline 9a | N-[4-(benzyloxy...) Show SMILES COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C22H19N3O2/c1-26-19-11-12-21-20(13-19)22(24-15-23-21)25-17-7-9-18(10-8-17)27-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	68	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
Neutrophil elastase (Homo sapiens (Human))	BDBM50015916 (3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1ccccc1)=C(COC(C)=O)CS2(=O)=O |t:19| Show InChI InChI=1S/C18H19NO8S/c1-11(20)26-9-13-10-28(23,24)17-15(25-2)16(21)19(17)14(13)18(22)27-8-12-6-4-3-5-7-12/h3-7,15,17H,8-10H2,1-2H3/t15-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5450 (6-alkoxy-4-anilinoquinazoline 8a | N-[4-(benzyloxy...) Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C28H32N4O4S/c1-37(33,34)18-16-29-15-5-6-17-35-25-13-14-27-26(19-25)28(31-21-30-27)32-23-9-11-24(12-10-23)36-20-22-7-3-2-4-8-22/h2-4,7-14,19,21,29H,5-6,15-18,20H2,1H3,(H,30,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	74	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))	BDBM5455 (6-alkoxy-4-anilinoquinazoline 14a | N-{4-[(4-{[4-(...) Show SMILES FC(F)(F)C(=O)NCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C27H25F3N4O3/c28-27(29,30)26(35)31-14-4-5-15-36-22-12-13-24-23(16-22)25(33-18-32-24)34-20-8-10-21(11-9-20)37-17-19-6-2-1-3-7-19/h1-3,6-13,16,18H,4-5,14-15,17H2,(H,31,35)(H,32,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	74	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))	BDBM5452 (6-alkoxy-4-anilinoquinazoline 10a | N-[4-(benzylox...) Show SMILES C=CCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C24H21N3O2/c1-2-14-28-21-12-13-23-22(15-21)24(26-17-25-23)27-19-8-10-20(11-9-19)29-16-18-6-4-3-5-7-18/h2-13,15,17H,1,14,16H2,(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	79	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))	BDBM5458 (6-alkoxy-4-anilinoquinazoline 8d | N-[4-(benzenesu...) Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(cc3)S(=O)(=O)c3ccccc3)c2c1 Show InChI InChI=1S/C27H30N4O5S2/c1-37(32,33)18-16-28-15-5-6-17-36-22-11-14-26-25(19-22)27(30-20-29-26)31-21-9-12-24(13-10-21)38(34,35)23-7-3-2-4-8-23/h2-4,7-14,19-20,28H,5-6,15-18H2,1H3,(H,29,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	93	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))	BDBM5450 (6-alkoxy-4-anilinoquinazoline 8a | N-[4-(benzyloxy...) Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C28H32N4O4S/c1-37(33,34)18-16-29-15-5-6-17-35-25-13-14-27-26(19-25)28(31-21-30-27)32-23-9-11-24(12-10-23)36-20-22-7-3-2-4-8-22/h2-4,7-14,19,21,29H,5-6,15-18,20H2,1H3,(H,30,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	95	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))	BDBM5448 (4-anilinoquinazoline 4a | 4-{[4-(benzyloxy)phenyl]...) Show SMILES Oc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C21H17N3O2/c25-17-8-11-20-19(12-17)21(23-14-22-20)24-16-6-9-18(10-7-16)26-13-15-4-2-1-3-5-15/h1-12,14,25H,13H2,(H,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	98	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
Neutrophil elastase (Homo sapiens (Human))	BDBM50015922 (3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1ccc(OC)cc1)=C(COC(C)=O)CS2(=O)=O |t:21| Show InChI InChI=1S/C19H21NO9S/c1-11(21)28-9-13-10-30(24,25)18-16(27-3)17(22)20(18)15(13)19(23)29-8-12-4-6-14(26-2)7-5-12/h4-7,16,18H,8-10H2,1-3H3/t16-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50015913 (Acetic acid 2-(benzyl-methyl-carbamoyl)-7-methoxy-...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(C)Cc1ccccc1)=C(COC(C)=O)CS2(=O)=O |t:20| Show InChI InChI=1S/C19H22N2O7S/c1-12(22)28-10-14-11-29(25,26)19-16(27-3)18(24)21(19)15(14)17(23)20(2)9-13-7-5-4-6-8-13/h4-8,16,19H,9-11H2,1-3H3/t16-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50015912 (3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCCCC(=O)OC)=C(COC(C)=O)CS2(=O)=O |t:18| Show InChI InChI=1S/C16H21NO10S/c1-9(18)27-7-10-8-28(22,23)15-13(25-3)14(20)17(15)12(10)16(21)26-6-4-5-11(19)24-2/h13,15H,4-8H2,1-3H3/t13-,15+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50015904 (3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1ccc(cc1)C(=O)OC)=C(COC(C)=O)CS2(=O)=O |t:23| Show InChI InChI=1S/C20H21NO10S/c1-11(22)30-9-14-10-32(26,27)18-16(28-2)17(23)21(18)15(14)20(25)31-8-12-4-6-13(7-5-12)19(24)29-3/h4-7,16,18H,8-10H2,1-3H3/t16-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50015900 (3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...) Show SMILES CCOC(=O)COC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12 |c:9| Show InChI InChI=1S/C15H19NO10S/c1-4-24-10(18)6-26-15(20)11-9(5-25-8(2)17)7-27(21,22)14-12(23-3)13(19)16(11)14/h12,14H,4-7H2,1-3H3/t12-,14+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5453 (6-alkoxy-4-anilinoquinazoline 12a | N-[4-(benzylox...) Show SMILES CS(=O)(=O)CCNCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C27H30N4O4S/c1-36(32,33)17-15-28-14-5-16-34-24-12-13-26-25(18-24)27(30-20-29-26)31-22-8-10-23(11-9-22)35-19-21-6-3-2-4-7-21/h2-4,6-13,18,20,28H,5,14-17,19H2,1H3,(H,29,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	104	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))	BDBM5455 (6-alkoxy-4-anilinoquinazoline 14a | N-{4-[(4-{[4-(...) Show SMILES FC(F)(F)C(=O)NCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C27H25F3N4O3/c28-27(29,30)26(35)31-14-4-5-15-36-22-12-13-24-23(16-22)25(33-18-32-24)34-20-8-10-21(11-9-20)37-17-19-6-2-1-3-7-19/h1-3,6-13,16,18H,4-5,14-15,17H2,(H,31,35)(H,32,33,34)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	117	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
Neutrophil elastase (Homo sapiens (Human))	BDBM50015935 (3-(1-Carboxy-2-phenyl-ethylcarbamoyloxymethyl)-7-m...) Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(COC(=O)N[C@@H](Cc1ccccc1)C(O)=O)CS2(=O)=O |t:15| Show InChI InChI=1S/C23H28N2O10S/c1-23(2,3)35-21(29)16-14(12-36(31,32)19-17(33-4)18(26)25(16)19)11-34-22(30)24-15(20(27)28)10-13-8-6-5-7-9-13/h5-9,15,17,19H,10-12H2,1-4H3,(H,24,30)(H,27,28)/t15-,17-,19?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibitory activity against human leukocyte elastase (HLE)				J Med Chem 33: 2529-35 (1990) BindingDB Entry DOI: 10.7270/Q2FQ9VK8
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM5458 (6-alkoxy-4-anilinoquinazoline 8d | N-[4-(benzenesu...) Show SMILES CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(cc3)S(=O)(=O)c3ccccc3)c2c1 Show InChI InChI=1S/C27H30N4O5S2/c1-37(32,33)18-16-28-15-5-6-17-36-22-11-14-26-25(19-22)27(30-20-29-26)31-21-9-12-24(13-10-21)38(34,35)23-7-3-2-4-8-23/h2-4,7-14,19-20,28H,5-6,15-18H2,1H3,(H,29,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	147	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
Neutrophil elastase (Homo sapiens (Human))	BDBM50015909 (3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...) Show SMILES CCOC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12 |c:5| Show InChI InChI=1S/C13H17NO8S/c1-4-21-13(17)9-8(5-22-7(2)15)6-23(18,19)12-10(20-3)11(16)14(9)12/h10,12H,4-6H2,1-3H3/t10-,12+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50015907 (CHEMBL432765 | [(3-Acetoxymethyl-7-methoxy-5,5,8-t...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(C)CC(=O)OC(C)(C)C)=C(COC(C)=O)CS2(=O)=O |t:20| Show InChI InChI=1S/C18H26N2O9S/c1-10(21)28-8-11-9-30(25,26)17-14(27-6)16(24)20(17)13(11)15(23)19(5)7-12(22)29-18(2,3)4/h14,17H,7-9H2,1-6H3/t14-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50015920 (3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1ccc(cc1)C(C)(C)C)=C(COC(C)=O)CS2(=O)=O |t:23| Show InChI InChI=1S/C22H27NO8S/c1-13(24)30-11-15-12-32(27,28)20-18(29-5)19(25)23(20)17(15)21(26)31-10-14-6-8-16(9-7-14)22(2,3)4/h6-9,18,20H,10-12H2,1-5H3/t18-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50015921 (3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OC)=C(COC(C)=O)CS2(=O)=O |t:12| Show InChI InChI=1S/C12H15NO8S/c1-6(14)21-4-7-5-22(17,18)11-9(19-2)10(15)13(11)8(7)12(16)20-3/h9,11H,4-5H2,1-3H3/t9-,11+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50015919 (4-[(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)NCCCC(=O)OC(C)(C)C)=C(COC(C)=O)CS2(=O)=O |t:21| Show InChI InChI=1S/C19H28N2O9S/c1-11(22)29-9-12-10-31(26,27)18-15(28-5)17(25)21(18)14(12)16(24)20-8-6-7-13(23)30-19(2,3)4/h15,18H,6-10H2,1-5H3,(H,20,24)/t15-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (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 UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	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))	BDBM5453 (6-alkoxy-4-anilinoquinazoline 12a | N-[4-(benzylox...) Show SMILES CS(=O)(=O)CCNCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C27H30N4O4S/c1-36(32,33)17-15-28-14-5-16-34-24-12-13-26-25(18-24)27(30-20-29-26)31-22-8-10-23(11-9-22)35-19-21-6-3-2-4-7-21/h2-4,6-13,18,20,28H,5,14-17,19H2,1H3,(H,29,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	234	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))	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 UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	234	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))	BDBM5449 (6-alkoxy-4-anilinoquinazoline 7a | N-{4-[(4-{[4-(b...) Show SMILES CS(=O)(=O)CCN(CCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(=O)C(F)(F)F Show InChI InChI=1S/C30H31F3N4O5S/c1-43(39,40)18-16-37(29(38)30(31,32)33)15-5-6-17-41-25-13-14-27-26(19-25)28(35-21-34-27)36-23-9-11-24(12-10-23)42-20-22-7-3-2-4-8-22/h2-4,7-14,19,21H,5-6,15-18,20H2,1H3,(H,34,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	263	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))	BDBM5448 (4-anilinoquinazoline 4a | 4-{[4-(benzyloxy)phenyl]...) Show SMILES Oc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C21H17N3O2/c25-17-8-11-20-19(12-17)21(23-14-22-20)24-16-6-9-18(10-7-16)26-13-15-4-2-1-3-5-15/h1-12,14,25H,13H2,(H,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	263	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))	BDBM5451 (6-alkoxy-4-anilinoquinazoline 9a | N-[4-(benzyloxy...) Show SMILES COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C22H19N3O2/c1-26-19-11-12-21-20(13-19)22(24-15-23-21)25-17-7-9-18(10-8-17)27-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	309	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))	BDBM5452 (6-alkoxy-4-anilinoquinazoline 10a | N-[4-(benzylox...) Show SMILES C=CCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 Show InChI InChI=1S/C24H21N3O2/c1-2-14-28-21-12-13-23-22(15-21)24(26-17-25-23)27-19-8-10-20(11-9-19)29-16-18-6-4-3-5-7-18/h2-13,15,17H,1,14,16H2,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	347	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
Neutrophil elastase (Homo sapiens (Human))	BDBM50015901 (3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1cccc(c1)C(O)=O)=C(COC(C)=O)CS2(=O)=O |t:22| Show InChI InChI=1S/C19H19NO10S/c1-10(21)29-8-13-9-31(26,27)17-15(28-2)16(22)20(17)14(13)19(25)30-7-11-4-3-5-12(6-11)18(23)24/h3-6,15,17H,7-9H2,1-2H3,(H,23,24)/t15-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50015914 ((6R,7S)-3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5la...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)OCc1ccc(cc1)C(O)=O)=C(COC(C)=O)CS2(=O)=O |t:22| Show InChI InChI=1S/C19H19NO10S/c1-10(21)29-8-13-9-31(26,27)17-15(28-2)16(22)20(17)14(13)19(25)30-7-11-3-5-12(6-4-11)18(23)24/h3-6,15,17H,7-9H2,1-2H3,(H,23,24)/t15-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50015915 (4-{[((6R,7S)-3-Acetoxymethyl-7-methoxy-5,5,8-triox...) Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(C)Cc1ccc(cc1)C(O)=O)=C(COC(C)=O)CS2(=O)=O |t:23| Show InChI InChI=1S/C20H22N2O9S/c1-11(23)31-9-14-10-32(28,29)19-16(30-3)18(25)22(19)15(14)17(24)21(2)8-12-4-6-13(7-5-12)20(26)27/h4-7,16,19H,8-10H2,1-3H3,(H,26,27)/t16-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of Human Leukocyte Elastase (HLE)				J Med Chem 33: 2522-8 (1990) BindingDB Entry DOI: 10.7270/Q2KH0M9J
					More data for this Ligand-Target Pair

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