Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 2971   

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM26497 (N-[5-({6-[4-(dimethylamino)phenyl]pyrimidin-4-yl}a...) Show SMILES CN(C)c1ccc(cc1)-c1cc(Nc2ccc(C)c(NS(C)(=O)=O)c2)ncn1 Show InChI InChI=1S/C20H23N5O2S/c1-14-5-8-16(11-18(14)24-28(4,26)27)23-20-12-19(21-13-22-20)15-6-9-17(10-7-15)25(2)3/h5-13,24H,1-4H3,(H,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26486 (N-{2-chloro-5-[(6-phenylpyrimidin-4-yl)amino]pheny...) Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1Cl Show InChI InChI=1S/C17H15ClN4O2S/c1-25(23,24)22-16-9-13(7-8-14(16)18)21-17-10-15(19-11-20-17)12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26499 (N-(2-methyl-5-{[6-(4-phenylphenyl)pyrimidin-4-yl]a...) Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccc(cc2)-c2ccccc2)cc1NS(C)(=O)=O Show InChI InChI=1S/C24H22N4O2S/c1-17-8-13-21(14-22(17)28-31(2,29)30)27-24-15-23(25-16-26-24)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-16,28H,1-2H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26501 (N-(5-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimid...) Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccc3OCCOc3c2)cc1NS(C)(=O)=O Show InChI InChI=1S/C20H20N4O4S/c1-13-3-5-15(10-16(13)24-29(2,25)26)23-20-11-17(21-12-22-20)14-4-6-18-19(9-14)28-8-7-27-18/h3-6,9-12,24H,7-8H2,1-2H3,(H,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26484 (N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]pheny...) Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccccc2)cc1NS(C)(=O)=O Show InChI InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM26487 (N-{2-bromo-5-[(6-phenylpyrimidin-4-yl)amino]phenyl...) Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1Br Show InChI InChI=1S/C17H15BrN4O2S/c1-25(23,24)22-16-9-13(7-8-14(16)18)21-17-10-15(19-11-20-17)12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26500 (N-[5-({6-[4-(3-hydroxypropyl)phenyl]pyrimidin-4-yl...) Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccc(CCCO)cc2)cc1NS(C)(=O)=O Show InChI InChI=1S/C21H24N4O3S/c1-15-5-10-18(12-19(15)25-29(2,27)28)24-21-13-20(22-14-23-21)17-8-6-16(7-9-17)4-3-11-26/h5-10,12-14,25-26H,3-4,11H2,1-2H3,(H,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+4	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26489 (N-{2-methoxy-5-[(6-phenylpyrimidin-4-yl)amino]phen...) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccccc2)cc1NS(C)(=O)=O Show InChI InChI=1S/C18H18N4O3S/c1-25-17-9-8-14(10-16(17)22-26(2,23)24)21-18-11-15(19-12-20-18)13-6-4-3-5-7-13/h3-12,22H,1-2H3,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90E+4	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26488 (N-{2-fluoro-5-[(6-phenylpyrimidin-4-yl)amino]pheny...) Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1F Show InChI InChI=1S/C17H15FN4O2S/c1-25(23,24)22-16-9-13(7-8-14(16)18)21-17-10-15(19-11-20-17)12-5-3-2-4-6-12/h2-11,22H,1H3,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+5	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26498 (N-(2-methyl-5-{[6-(2-methylphenyl)pyrimidin-4-yl]a...) Show SMILES Cc1ccc(Nc2cc(ncn2)-c2ccccc2C)cc1NS(C)(=O)=O Show InChI InChI=1S/C19H20N4O2S/c1-13-6-4-5-7-16(13)18-11-19(21-12-20-18)22-15-9-8-14(2)17(10-15)23-26(3,24)25/h4-12,23H,1-3H3,(H,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.19E+5	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26496 (N-[5-({6-[2-(dimethylamino)phenyl]pyrimidin-4-yl}a...) Show SMILES CN(C)c1ccccc1-c1cc(Nc2ccc(C)c(NS(C)(=O)=O)c2)ncn1 Show InChI InChI=1S/C20H23N5O2S/c1-14-9-10-15(11-17(14)24-28(4,26)27)23-20-12-18(21-13-22-20)16-7-5-6-8-19(16)25(2)3/h5-13,24H,1-4H3,(H,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.17E+5	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26485 (N-{3-[(6-phenylpyrimidin-4-yl)amino]phenyl}methane...) Show SMILES CS(=O)(=O)Nc1cccc(Nc2cc(ncn2)-c2ccccc2)c1 Show InChI InChI=1S/C17H16N4O2S/c1-24(22,23)21-15-9-5-8-14(10-15)20-17-11-16(18-12-19-17)13-6-3-2-4-7-13/h2-12,21H,1H3,(H,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+5	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26491 (N-{5-[(6-phenylpyrimidin-4-yl)amino]-2-(prop-2-en-...) Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1CC=C Show InChI InChI=1S/C20H20N4O2S/c1-3-7-15-10-11-17(12-19(15)24-27(2,25)26)23-20-13-18(21-14-22-20)16-8-5-4-6-9-16/h3-6,8-14,24H,1,7H2,2H3,(H,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+5	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26494 (N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]pheny...) Show SMILES CC(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1C Show InChI InChI=1S/C19H18N4O/c1-13-8-9-16(10-17(13)22-14(2)24)23-19-11-18(20-12-21-19)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,22,24)(H,20,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>6.00E+5	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26493 (4-bromo-1-N-(6-phenylpyrimidin-4-yl)benzene-1,3-di...) Show SMILES Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1Br Show InChI InChI=1S/C16H13BrN4/c17-13-7-6-12(8-14(13)18)21-16-9-15(19-10-20-16)11-4-2-1-3-5-11/h1-10H,18H2,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.00E+5	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26492 (N-(4-bromo-3-nitrophenyl)-6-phenylpyrimidin-4-amin...) Show SMILES [O-][N+](=O)c1cc(Nc2cc(ncn2)-c2ccccc2)ccc1Br Show InChI InChI=1S/C16H11BrN4O2/c17-13-7-6-12(8-15(13)21(22)23)20-16-9-14(18-10-19-16)11-4-2-1-3-5-11/h1-10H,(H,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.00E+5	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26490 (N-{2-phenyl-5-[(6-phenylpyrimidin-4-yl)amino]pheny...) Show SMILES CS(=O)(=O)Nc1cc(Nc2cc(ncn2)-c2ccccc2)ccc1-c1ccccc1 Show InChI InChI=1S/C23H20N4O2S/c1-30(28,29)27-22-14-19(12-13-20(22)17-8-4-2-5-9-17)26-23-15-21(24-16-25-23)18-10-6-3-7-11-18/h2-16,27H,1H3,(H,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.00E+5	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM26495 (N-methyl-N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)am...) Show SMILES CN(c1cc(Nc2cc(ncn2)-c2ccccc2)ccc1C)S(C)(=O)=O Show InChI InChI=1S/C19H20N4O2S/c1-14-9-10-16(11-18(14)23(2)26(3,24)25)22-19-12-17(20-13-21-19)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.60E+6	n/a	n/a	n/a	n/a	4.5	22
Merck Research Laboratories					Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...				Bioorg Med Chem Lett 19: 17-20 (2009) Article DOI: 10.1016/j.bmcl.2008.11.027 BindingDB Entry DOI: 10.7270/Q22J696F
					More data for this Ligand-Target Pair