Compile Data Set for Download or QSAR

Found 40 hits Enz. Inhib. hit(s) with all data for entry = 8351   

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 2 (Homo sapiens (Human))	BDBM242936 (US9422255, 12a) Show SMILES COCCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C22H29ClFN5O3S/c1-21(2)20(25)29-22(3,13-33(21,31)27-9-10-32-4)16-11-15(6-7-17(16)24)28-19(30)18-8-5-14(23)12-26-18/h5-8,11-12,27,31H,9-10,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242918 (US9422255, 1a) Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C20H25ClFN5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242927 (US9422255, 6a) Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C21H27ClFN5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242934 (US9422255, 11a) Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@@]1(O)NCCF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C21H26ClF2N5O2S/c1-20(2)19(25)29-21(3,12-32(20,31)27-9-8-23)15-10-14(5-6-16(15)24)28-18(30)17-7-4-13(22)11-26-17/h4-7,10-11,27,31H,8-9,12H2,1-3H3,(H2,25,29)(H,28,30)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242931 (US9422255, 9a) Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@]1(O)NCC1CC1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C23H29ClFN5O2S/c1-22(2)21(26)30-23(3,13-33(22,32)28-11-14-4-5-14)17-10-16(7-8-18(17)25)29-20(31)19-9-6-15(24)12-27-19/h6-10,12,14,28,32H,4-5,11,13H2,1-3H3,(H2,26,30)(H,29,31)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-52.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242935 (US9422255, 11b) Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@]1(O)NCCF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C21H26ClF2N5O2S/c1-20(2)19(25)29-21(3,12-32(20,31)27-9-8-23)15-10-14(5-6-16(15)24)28-18(30)17-7-4-13(22)11-26-17/h4-7,10-11,27,31H,8-9,12H2,1-3H3,(H2,25,29)(H,28,30)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	-50.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242937 (US9422255, 12b) Show SMILES COCCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C22H29ClFN5O3S/c1-21(2)20(25)29-22(3,13-33(21,31)27-9-10-32-4)16-11-15(6-7-17(16)24)28-19(30)18-8-5-14(23)12-26-18/h5-8,11-12,27,31H,9-10,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	-50.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242920 (US9422255, 2a) Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C20H25F2N5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	-50.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242931 (US9422255, 9a) Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@]1(O)NCC1CC1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C23H29ClFN5O2S/c1-22(2)21(26)30-23(3,13-33(22,32)28-11-14-4-5-14)17-10-16(7-8-18(17)25)29-20(31)19-9-6-15(24)12-27-19/h6-10,12,14,28,32H,4-5,11,13H2,1-3H3,(H2,26,30)(H,29,31)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	-49.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242918 (US9422255, 1a) Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C20H25ClFN5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	-49.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242919 (US9422255, 1b) Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C20H25ClFN5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	-49.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242935 (US9422255, 11b) Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@]1(O)NCCF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C21H26ClF2N5O2S/c1-20(2)19(25)29-21(3,12-32(20,31)27-9-8-23)15-10-14(5-6-16(15)24)28-18(30)17-7-4-13(22)11-26-17/h4-7,10-11,27,31H,8-9,12H2,1-3H3,(H2,25,29)(H,28,30)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	-49.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242936 (US9422255, 12a) Show SMILES COCCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C22H29ClFN5O3S/c1-21(2)20(25)29-22(3,13-33(21,31)27-9-10-32-4)16-11-15(6-7-17(16)24)28-19(30)18-8-5-14(23)12-26-18/h5-8,11-12,27,31H,9-10,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	-49.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242934 (US9422255, 11a) Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@@]1(O)NCCF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C21H26ClF2N5O2S/c1-20(2)19(25)29-21(3,12-32(20,31)27-9-8-23)15-10-14(5-6-16(15)24)28-18(30)17-7-4-13(22)11-26-17/h4-7,10-11,27,31H,8-9,12H2,1-3H3,(H2,25,29)(H,28,30)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	-49.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242929 (US9422255, 7a) Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C21H27F2N5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	-49.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242932 (US9422255, 9b) Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@@]1(O)NCC1CC1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C23H29ClFN5O2S/c1-22(2)21(26)30-23(3,13-33(22,32)28-11-14-4-5-14)17-10-16(7-8-18(17)25)29-20(31)19-9-6-15(24)12-27-19/h6-10,12,14,28,32H,4-5,11,13H2,1-3H3,(H2,26,30)(H,29,31)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	-49.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242932 (US9422255, 9b) Show SMILES CC1(C)C(=N)N[C@@](C)(C[S@@]1(O)NCC1CC1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C23H29ClFN5O2S/c1-22(2)21(26)30-23(3,13-33(22,32)28-11-14-4-5-14)17-10-16(7-8-18(17)25)29-20(31)19-9-6-15(24)12-27-19/h6-10,12,14,28,32H,4-5,11,13H2,1-3H3,(H2,26,30)(H,29,31)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4	-48.7	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242930 (US9422255, 8a) Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| Show InChI InChI=1S/C22H27FN6O2S/c1-5-27-32(31)13-22(4,29-20(25)21(32,2)3)16-10-15(7-8-17(16)23)28-19(30)18-9-6-14(11-24)12-26-18/h6-10,12,27,31H,5,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4	-48.7	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242927 (US9422255, 6a) Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C21H27ClFN5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4	-48.7	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242937 (US9422255, 12b) Show SMILES COCCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C22H29ClFN5O3S/c1-21(2)20(25)29-22(3,13-33(21,31)27-9-10-32-4)16-11-15(6-7-17(16)24)28-19(30)18-8-5-14(23)12-26-18/h5-8,11-12,27,31H,9-10,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4	-48.7	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242930 (US9422255, 8a) Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| Show InChI InChI=1S/C22H27FN6O2S/c1-5-27-32(31)13-22(4,29-20(25)21(32,2)3)16-10-15(7-8-17(16)23)28-19(30)18-9-6-14(11-24)12-26-18/h6-10,12,27,31H,5,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5	-48.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242922 (US9422255, 3a) Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(OC)cn2)ccc1F |r| Show InChI InChI=1S/C21H28FN5O3S/c1-20(2)19(23)27-21(3,12-31(20,29)24-4)15-10-13(6-8-16(15)22)26-18(28)17-9-7-14(30-5)11-25-17/h6-11,24,29H,12H2,1-5H3,(H2,23,27)(H,26,28)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5	-48.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242928 (US9422255, 6b) Show SMILES CCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C21H27ClFN5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5	-48.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242923 (US9422255, 4a) Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2cnc(OC)cn2)ccc1F |r| Show InChI InChI=1S/C20H27FN6O3S/c1-19(2)18(22)27-20(3,11-31(19,29)23-4)13-8-12(6-7-14(13)21)26-17(28)15-9-25-16(30-5)10-24-15/h6-10,23,29H,11H2,1-5H3,(H2,22,27)(H,26,28)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6	-47.7	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242921 (US9422255, 2b) Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C20H25F2N5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6	-47.7	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242928 (US9422255, 6b) Show SMILES CCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C21H27ClFN5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	7	-47.3	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242919 (US9422255, 1b) Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C20H25ClFN5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	8	-47.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242925 (US9422255, 5a) Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)COC)ccc1F |r| Show InChI InChI=1S/C17H27FN4O3S/c1-16(2)15(19)22-17(3,10-26(16,24)20-4)12-8-11(6-7-13(12)18)21-14(23)9-25-5/h6-8,20,24H,9-10H2,1-5H3,(H2,19,22)(H,21,23)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	10	-46.4	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242920 (US9422255, 2a) Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C20H25F2N5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	10	-46.4	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242922 (US9422255, 3a) Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(OC)cn2)ccc1F |r| Show InChI InChI=1S/C21H28FN5O3S/c1-20(2)19(23)27-21(3,12-31(20,29)24-4)15-10-13(6-8-16(15)22)26-18(28)17-9-7-14(30-5)11-25-17/h6-11,24,29H,12H2,1-5H3,(H2,23,27)(H,26,28)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	11	-46.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242923 (US9422255, 4a) Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2cnc(OC)cn2)ccc1F |r| Show InChI InChI=1S/C20H27FN6O3S/c1-19(2)18(22)27-20(3,11-31(19,29)23-4)13-8-12(6-7-14(13)21)26-17(28)15-9-25-16(30-5)10-24-15/h6-10,23,29H,11H2,1-5H3,(H2,22,27)(H,26,28)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	12	-46.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242924 (US9422255, 4b) Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2cnc(OC)cn2)ccc1F |r| Show InChI InChI=1S/C20H27FN6O3S/c1-19(2)18(22)27-20(3,11-31(19,29)23-4)13-8-12(6-7-14(13)21)26-17(28)15-9-25-16(30-5)10-24-15/h6-10,23,29H,11H2,1-5H3,(H2,22,27)(H,26,28)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	14	-45.6	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242929 (US9422255, 7a) Show SMILES CCN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C21H27F2N5O2S/c1-5-26-31(30)12-21(4,28-19(24)20(31,2)3)15-10-14(7-8-16(15)23)27-18(29)17-9-6-13(22)11-25-17/h6-11,26,30H,5,12H2,1-4H3,(H2,24,28)(H,27,29)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	17	-45.1	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242921 (US9422255, 2b) Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C20H25F2N5O2S/c1-19(2)18(23)27-20(3,11-30(19,29)24-4)14-9-13(6-7-15(14)22)26-17(28)16-8-5-12(21)10-25-16/h5-10,24,29H,11H2,1-4H3,(H2,23,27)(H,26,28)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	21	-44.6	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242924 (US9422255, 4b) Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2cnc(OC)cn2)ccc1F |r| Show InChI InChI=1S/C20H27FN6O3S/c1-19(2)18(22)27-20(3,11-31(19,29)23-4)13-8-12(6-7-14(13)21)26-17(28)15-9-25-16(30-5)10-24-15/h6-10,23,29H,11H2,1-5H3,(H2,22,27)(H,26,28)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	32	-43.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242926 (US9422255, 5b) Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)COC)ccc1F |r| Show InChI InChI=1S/C17H27FN4O3S/c1-16(2)15(19)22-17(3,10-26(16,24)20-4)12-8-11(6-7-13(12)18)21-14(23)9-25-5/h6-8,20,24H,9-10H2,1-5H3,(H2,19,22)(H,21,23)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	36	-43.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242933 (US9422255, 10a) Show SMILES CN=S1(=O)C[C@](C)(NC(=N)[C@@]1(C)c1ccc(F)cc1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C25H24ClF2N5O2S/c1-24(14-36(35,30-3)25(2,23(29)33-24)15-4-7-17(27)8-5-15)19-12-18(9-10-20(19)28)32-22(34)21-11-6-16(26)13-31-21/h4-13H,14H2,1-3H3,(H2,29,33)(H,32,34)/t24-,25+,36?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	106	-40.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242925 (US9422255, 5a) Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)COC)ccc1F |r| Show InChI InChI=1S/C17H27FN4O3S/c1-16(2)15(19)22-17(3,10-26(16,24)20-4)12-8-11(6-7-13(12)18)21-14(23)9-25-5/h6-8,20,24H,9-10H2,1-5H3,(H2,19,22)(H,21,23)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	167	-39.3	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242926 (US9422255, 5b) Show SMILES CN[S@@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)COC)ccc1F |r| Show InChI InChI=1S/C17H27FN4O3S/c1-16(2)15(19)22-17(3,10-26(16,24)20-4)12-8-11(6-7-13(12)18)21-14(23)9-25-5/h6-8,20,24H,9-10H2,1-5H3,(H2,19,22)(H,21,23)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	228	-38.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242933 (US9422255, 10a) Show SMILES CN=S1(=O)C[C@](C)(NC(=N)[C@@]1(C)c1ccc(F)cc1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C25H24ClF2N5O2S/c1-24(14-36(35,30-3)25(2,23(29)33-24)15-4-7-17(27)8-5-15)19-12-18(9-10-20(19)28)32-22(34)21-11-6-16(26)13-31-21/h4-13H,14H2,1-3H3,(H2,29,33)(H,32,34)/t24-,25+,36?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	290	-37.9	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair