Compile Data Set for Download or QSAR

Found 128 hits with Last Name = 'mergott' and Initial = 'dj'   

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 (Mus musculus (Mouse))	BDBM400979 (US9999624, Compound 4) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 |r,c:29| Show InChI InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.275	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Mus musculus (Mouse))	BDBM150693 (US8987254, 8 | US9999624, 9) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r,t:1| Show InChI InChI=1S/C22H17F4N7OS/c23-12-3-17(26)18(28-5-12)19(34)31-14-1-2-16(25)15(4-14)22-10-33(21-29-6-13(24)7-30-21)8-11(22)9-35-20(27)32-22/h1-7,11H,8-10H2,(H2,27,32)(H,31,34)/t11-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.309	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM400643 (N-[3-[(4aR,7aS)-2-Amino-6-(5-fluoropyrimidin-2-yl)...) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1| Show InChI InChI=1S/C23H18F2N8OS/c24-15-8-29-22(30-9-15)33-10-14-11-35-21(27)32-23(14,12-33)17-5-16(2-3-18(17)25)31-20(34)19-4-1-13(6-26)7-28-19/h1-5,7-9,14H,10-12H2,(H2,27,32)(H,31,34)/t14-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.358	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institutes for Biological Sciences					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...				Bioorg Med Chem 17: 7301-12 (2009) BindingDB Entry DOI: 10.7270/Q27H1MZB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150692 (US8987254, 7) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(cn2)[N+]#[C-])ccc1F |r,t:1| Show InChI InChI=1S/C23H18F2N8OS/c1-27-16-3-5-19(28-9-16)20(34)31-15-2-4-18(25)17(6-15)23-12-33(22-29-7-14(24)8-30-22)10-13(23)11-35-21(26)32-23/h2-9,13H,10-12H2,(H2,26,32)(H,31,34)/t13-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.358	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US8987254 (2015) BindingDB Entry DOI: 10.7270/Q2FX786M
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM150688 (US8987254, 3 | US9999624, 3) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C22H18F3N7OS/c23-13-1-4-18(27-6-13)19(33)30-15-2-3-17(25)16(5-15)22-11-32(21-28-7-14(24)8-29-21)9-12(22)10-34-20(26)31-22/h1-8,12H,9-11H2,(H2,26,31)(H,30,33)/t12-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.388	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human BACE2 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150690 (US8987254, 5) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccc(NC(=O)c2ccc(cn2)[N+]#[C-])c1 |r,t:1| Show InChI InChI=1S/C23H19FN8OS/c1-26-18-5-6-19(27-10-18)20(33)30-17-4-2-3-14(7-17)23-13-32(22-28-8-16(24)9-29-22)11-15(23)12-34-21(25)31-23/h2-10,15H,11-13H2,(H2,25,31)(H,30,33)/t15-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.450	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US8987254 (2015) BindingDB Entry DOI: 10.7270/Q2FX786M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM400607 (US9999624, 6) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccc(NC(=O)c2ccc(cn2)C#N)c1 |t:1| Show InChI InChI=1S/C23H19FN8OS/c24-17-9-28-22(29-10-17)32-11-16-12-34-21(26)31-23(16,13-32)15-2-1-3-18(6-15)30-20(33)19-5-4-14(7-25)8-27-19/h1-6,8-10,16H,11-13H2,(H2,26,31)(H,30,33)/t16-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.450	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institutes for Biological Sciences					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...				Bioorg Med Chem 17: 7301-12 (2009) BindingDB Entry DOI: 10.7270/Q27H1MZB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Mus musculus (Mouse))	BDBM150688 (US8987254, 3 | US9999624, 3) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C22H18F3N7OS/c23-13-1-4-18(27-6-13)19(33)30-15-2-3-17(25)16(5-15)22-11-32(21-28-7-14(24)8-29-21)9-12(22)10-34-20(26)31-22/h1-8,12H,9-11H2,(H2,26,31)(H,30,33)/t12-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.481	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150687 (US8987254, 2) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccc(NC(=O)c2cnc(CO)cn2)c1 |r,t:1| Show InChI InChI=1S/C22H21FN8O2S/c23-15-5-27-21(28-6-15)31-9-14-11-34-20(24)30-22(14,12-31)13-2-1-3-16(4-13)29-19(33)18-8-25-17(10-32)7-26-18/h1-8,14,32H,9-12H2,(H2,24,30)(H,29,33)/t14-,22+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.482	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US8987254 (2015) BindingDB Entry DOI: 10.7270/Q2FX786M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM400331 (US9999624, 2) Show SMILES COc1cnc(cn1)C(=O)Nc1cccc(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 |c:28| Show InChI InChI=1S/C22H21FN8O2S/c1-33-18-9-25-17(8-26-18)19(32)29-16-4-2-3-13(5-16)22-12-31(21-27-6-15(23)7-28-21)10-14(22)11-34-20(24)30-22/h2-9,14H,10-12H2,1H3,(H2,24,30)(H,29,32)/t14-,22+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.482	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institutes for Biological Sciences					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...				Bioorg Med Chem 17: 7301-12 (2009) BindingDB Entry DOI: 10.7270/Q27H1MZB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150688 (US8987254, 3 | US9999624, 3) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C22H18F3N7OS/c23-13-1-4-18(27-6-13)19(33)30-15-2-3-17(25)16(5-15)22-11-32(21-28-7-14(24)8-29-21)9-12(22)10-34-20(26)31-22/h1-8,12H,9-11H2,(H2,26,31)(H,30,33)/t12-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.554	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US8987254 (2015) BindingDB Entry DOI: 10.7270/Q2FX786M
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM150693 (US8987254, 8 | US9999624, 9) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r,t:1| Show InChI InChI=1S/C22H17F4N7OS/c23-12-3-17(26)18(28-5-12)19(34)31-14-1-2-16(25)15(4-14)22-10-33(21-29-6-13(24)7-30-21)8-11(22)9-35-20(27)32-22/h1-7,11H,8-10H2,(H2,27,32)(H,31,34)/t11-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.555	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human BACE2 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150689 (US8987254, 4) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2cnc(CO)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C22H20F2N8O2S/c23-13-4-28-21(29-5-13)32-8-12-10-35-20(25)31-22(12,11-32)16-3-14(1-2-17(16)24)30-19(34)18-7-26-15(9-33)6-27-18/h1-7,12,33H,8-11H2,(H2,25,31)(H,30,34)/t12-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.569	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US8987254 (2015) BindingDB Entry DOI: 10.7270/Q2FX786M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150688 (US8987254, 3 | US9999624, 3) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C22H18F3N7OS/c23-13-1-4-18(27-6-13)19(33)30-15-2-3-17(25)16(5-15)22-11-32(21-28-7-14(24)8-29-21)9-12(22)10-34-20(26)31-22/h1-8,12H,9-11H2,(H2,26,31)(H,30,33)/t12-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.603	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institutes for Biological Sciences					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...				Bioorg Med Chem 17: 7301-12 (2009) BindingDB Entry DOI: 10.7270/Q27H1MZB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150688 (US8987254, 3 | US9999624, 3) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C22H18F3N7OS/c23-13-1-4-18(27-6-13)19(33)30-15-2-3-17(25)16(5-15)22-11-32(21-28-7-14(24)8-29-21)9-12(22)10-34-20(26)31-22/h1-8,12H,9-11H2,(H2,26,31)(H,30,33)/t12-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.603	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150686 (US8987254, 1 | US9999624, 1) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccc(NC(=O)c2ccc(F)cn2)c1 |r,t:1| Show InChI InChI=1S/C22H19F2N7OS/c23-15-4-5-18(26-7-15)19(32)29-17-3-1-2-13(6-17)22-12-31(21-27-8-16(24)9-28-21)10-14(22)11-33-20(25)30-22/h1-9,14H,10-12H2,(H2,25,30)(H,29,32)/t14-,22+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.610	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institutes for Biological Sciences					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...				Bioorg Med Chem 17: 7301-12 (2009) BindingDB Entry DOI: 10.7270/Q27H1MZB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150686 (US8987254, 1 | US9999624, 1) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccc(NC(=O)c2ccc(F)cn2)c1 |r,t:1| Show InChI InChI=1S/C22H19F2N7OS/c23-15-4-5-18(26-7-15)19(32)29-17-3-1-2-13(6-17)22-12-31(21-27-8-16(24)9-28-21)10-14(22)11-33-20(25)30-22/h1-9,14H,10-12H2,(H2,25,30)(H,29,32)/t14-,22+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.610	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US8987254 (2015) BindingDB Entry DOI: 10.7270/Q2FX786M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM400979 (US9999624, Compound 4) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 |r,c:29| Show InChI InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	US Patent	n/a	n/a	0.615	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institutes for Biological Sciences					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...				Bioorg Med Chem 17: 7301-12 (2009) BindingDB Entry DOI: 10.7270/Q27H1MZB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM400979 (US9999624, Compound 4) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 |r,c:29| Show InChI InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.615	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150693 (US8987254, 8 | US9999624, 9) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r,t:1| Show InChI InChI=1S/C22H17F4N7OS/c23-12-3-17(26)18(28-5-12)19(34)31-14-1-2-16(25)15(4-14)22-10-33(21-29-6-13(24)7-30-21)8-11(22)9-35-20(27)32-22/h1-7,11H,8-10H2,(H2,27,32)(H,31,34)/t11-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.730	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US8987254 (2015) BindingDB Entry DOI: 10.7270/Q2FX786M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150691 (US8987254, 6 | US9999624, 7) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccc(NC(=O)c2ncc(F)cc2F)c1 |r,t:1| Show InChI InChI=1S/C22H18F3N7OS/c23-14-5-17(25)18(27-6-14)19(33)30-16-3-1-2-12(4-16)22-11-32(21-28-7-15(24)8-29-21)9-13(22)10-34-20(26)31-22/h1-8,13H,9-11H2,(H2,26,31)(H,30,33)/t13-,22+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.739	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US8987254 (2015) BindingDB Entry DOI: 10.7270/Q2FX786M
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150691 (US8987254, 6 | US9999624, 7) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccc(NC(=O)c2ncc(F)cc2F)c1 |r,t:1| Show InChI InChI=1S/C22H18F3N7OS/c23-14-5-17(25)18(27-6-14)19(33)30-16-3-1-2-12(4-16)22-11-32(21-28-7-15(24)8-29-21)9-13(22)10-34-20(26)31-22/h1-8,13H,9-11H2,(H2,26,31)(H,30,33)/t13-,22+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.739	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institutes for Biological Sciences					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...				Bioorg Med Chem 17: 7301-12 (2009) BindingDB Entry DOI: 10.7270/Q27H1MZB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150693 (US8987254, 8 | US9999624, 9) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r,t:1| Show InChI InChI=1S/C22H17F4N7OS/c23-12-3-17(26)18(28-5-12)19(34)31-14-1-2-16(25)15(4-14)22-10-33(21-29-6-13(24)7-30-21)8-11(22)9-35-20(27)32-22/h1-7,11H,8-10H2,(H2,27,32)(H,31,34)/t11-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.780	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institutes for Biological Sciences					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...				Bioorg Med Chem 17: 7301-12 (2009) BindingDB Entry DOI: 10.7270/Q27H1MZB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM150693 (US8987254, 8 | US9999624, 9) Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r,t:1| Show InChI InChI=1S/C22H17F4N7OS/c23-12-3-17(26)18(28-5-12)19(34)31-14-1-2-16(25)15(4-14)22-10-33(21-29-6-13(24)7-30-21)8-11(22)9-35-20(27)32-22/h1-7,11H,8-10H2,(H2,27,32)(H,31,34)/t11-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.780	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM400979 (US9999624, Compound 4) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 |r,c:29| Show InChI InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.871	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human BACE2 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50012647 (CHEMBL2396989) Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7| Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50540172 (CHEMBL4637426) Show SMILES [H][C@]1(C[C@H]1C(C)(C)OC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:25| Show InChI InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Inhibition of human BACE2				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115194 BindingDB Entry DOI: 10.7270/Q2B56P8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM158179 (US9029367, 3) Show SMILES NC1=N[C@]2(COC[C@@]2(F)CS1)c1cc(NC(=O)c2ccc(cn2)[N+]#[C-])ccc1F |r,t:1| Show InChI InChI=1S/C19H15F2N5O2S/c1-23-12-3-5-15(24-7-12)16(27)25-11-2-4-14(20)13(6-11)19-9-28-8-18(19,21)10-29-17(22)26-19/h2-7H,8-10H2,(H2,22,26)(H,25,27)/t18-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.66	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US9029367 (2015) BindingDB Entry DOI: 10.7270/Q21Z4344
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50012647 (CHEMBL2396989) Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7| Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Inhibition of human BACE2				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115194 BindingDB Entry DOI: 10.7270/Q2B56P8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50540172 (CHEMBL4637426) Show SMILES [H][C@]1(C[C@H]1C(C)(C)OC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:25| Show InChI InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115194 BindingDB Entry DOI: 10.7270/Q2B56P8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50540172 (CHEMBL4637426) Show SMILES [H][C@]1(C[C@H]1C(C)(C)OC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:25| Show InChI InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Mus musculus (Mouse))	BDBM50012647 (CHEMBL2396989) Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7| Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM158178 (US9029367, 2) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12COC[C@@]1(F)CSC(N)=N2 |r,c:30| Show InChI InChI=1S/C18H17F2N5O3S/c1-27-14-6-22-13(5-23-14)15(26)24-10-2-3-12(19)11(4-10)18-8-28-7-17(18,20)9-29-16(21)25-18/h2-6H,7-9H2,1H3,(H2,21,25)(H,24,26)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	13.2	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US9029367 (2015) BindingDB Entry DOI: 10.7270/Q21Z4344
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM158177 (US9029367, 1) Show SMILES NC1=N[C@]2(COC[C@@]2(F)CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C18H15F3N4O2S/c19-10-1-4-14(23-6-10)15(26)24-11-2-3-13(20)12(5-11)18-8-27-7-17(18,21)9-28-16(22)25-18/h1-6H,7-9H2,(H2,22,25)(H,24,26)/t17-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	15.6	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US9029367 (2015) BindingDB Entry DOI: 10.7270/Q21Z4344
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50540171 (CHEMBL4643727) Show SMILES [H][C@]1(C[C@H]1C(=O)NC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:24| Show InChI InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) by cell based assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115194 BindingDB Entry DOI: 10.7270/Q2B56P8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50012647 (CHEMBL2396989) Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7| Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115194 BindingDB Entry DOI: 10.7270/Q2B56P8K
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50540171 (CHEMBL4643727) Show SMILES [H][C@]1(C[C@H]1C(=O)NC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:24| Show InChI InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Inhibition of human BACE2				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115194 BindingDB Entry DOI: 10.7270/Q2B56P8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM158181 (US9029367, 57) Show SMILES NC1=N[C@]2(COC[C@@]2(F)CO1)c1cc(NC(=O)c2cnc(OCC3(F)CC3)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C21H20F3N5O4/c22-14-2-1-12(5-13(14)21-11-31-9-20(21,24)10-33-18(25)29-21)28-17(30)15-6-27-16(7-26-15)32-8-19(23)3-4-19/h1-2,5-7H,3-4,8-11H2,(H2,25,29)(H,28,30)/t20-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	25.7	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US9029367 (2015) BindingDB Entry DOI: 10.7270/Q21Z4344
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50540171 (CHEMBL4643727) Show SMILES [H][C@]1(C[C@H]1C(=O)NC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:24| Show InChI InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115194 BindingDB Entry DOI: 10.7270/Q2B56P8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50540171 (CHEMBL4643727) Show SMILES [H][C@]1(C[C@H]1C(=O)NC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:24| Show InChI InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50540170 (CHEMBL4636286) Show SMILES [H][C@]1(C[C@H]1C(=O)NCCCC)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:22| Show InChI InChI=1S/C18H26N6OS/c1-2-3-5-20-15(25)13-8-14(13)18-11-24(17-21-6-4-7-22-17)9-12(18)10-26-16(19)23-18/h4,6-7,12-14H,2-3,5,8-11H2,1H3,(H2,19,23)(H,20,25)/t12-,13+,14+,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Inhibition of human BACE2				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115194 BindingDB Entry DOI: 10.7270/Q2B56P8K
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM158180 (US9029367, 34) Show SMILES NC1=N[C@]2(COC[C@@]2(F)CO1)c1cc(NC(=O)c2ccc(cn2)[N+]#[C-])ccc1F |r,t:1| Show InChI InChI=1S/C19H15F2N5O3/c1-23-12-3-5-15(24-7-12)16(27)25-11-2-4-14(20)13(6-11)19-10-28-8-18(19,21)9-29-17(22)26-19/h2-7H,8-10H2,(H2,22,26)(H,25,27)/t18-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	45	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten uL of each dilution is ad...				US Patent US9029367 (2015) BindingDB Entry DOI: 10.7270/Q21Z4344
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM126005 (US8772282, 1 | US8772282, 203) Show SMILES Cl.NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1ccccc1 |r,t:1| Show InChI InChI=1S/C16H16FN5S.ClH/c17-13-6-19-15(20-7-13)22-8-12-9-23-14(18)21-16(12,10-22)11-4-2-1-3-5-11;/h1-7,12H,8-10H2,(H2,18,21);1H/t12-,16+;/m0./s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	64.4	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten μL of each dilution ...				US Patent US8772282 (2014) BindingDB Entry DOI: 10.7270/Q2JH3JVQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50540170 (CHEMBL4636286) Show SMILES [H][C@]1(C[C@H]1C(=O)NCCCC)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:22| Show InChI InChI=1S/C18H26N6OS/c1-2-3-5-20-15(25)13-8-14(13)18-11-24(17-21-6-4-7-22-17)9-12(18)10-26-16(19)23-18/h4,6-7,12-14H,2-3,5,8-11H2,1H3,(H2,19,23)(H,20,25)/t12-,13+,14+,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115194 BindingDB Entry DOI: 10.7270/Q2B56P8K
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-460] (Homo sapiens (Human))	BDBM224809 (US9328124, 12) Show SMILES CC(C)(O)c1nc(ncc1F)N1C[C@H]2CSC(N)=N[C@]2(C1)c1ccc(F)cn1 |r,c:18| Show InChI InChI=1S/C18H20F2N6OS/c1-17(2,27)14-12(20)6-23-16(24-14)26-7-10-8-28-15(21)25-18(10,9-26)13-4-3-11(19)5-22-13/h3-6,10,27H,7-9H2,1-2H3,(H2,21,25)/t10-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	73.4	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Ten μL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25...				US Patent US9328124 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M66
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM126007 (US8772282, 16) Show SMILES CI.NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccs1 |r,t:2| Show InChI InChI=1S/C14H14FN5S2.CH3I/c15-10-4-17-13(18-5-10)20-6-9-7-22-12(16)19-14(9,8-20)11-2-1-3-21-11;1-2/h1-5,9H,6-8H2,(H2,16,19);1H3/t9-,14-;/m0./s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	77.3	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten μL of each dilution ...				US Patent US8772282 (2014) BindingDB Entry DOI: 10.7270/Q2JH3JVQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50581133 (CHEMBL5093835) Show SMILES Cl.[H][C@@]12CN(C[C@@]1(N=C(N)SC2)c1cccs1)c1ncc(F)cn1 |r,t:7| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00489 BindingDB Entry DOI: 10.7270/Q29W0KBW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM126012 (US8772282, 32) Show SMILES Cl.NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1ccc(F)s1 |r,t:1| Show InChI InChI=1S/C14H13F2N5S2.ClH/c15-9-3-18-13(19-4-9)21-5-8-6-22-12(17)20-14(8,7-21)10-1-2-11(16)23-10;/h1-4,8H,5-7H2,(H2,17,20);1H/t8-,14-;/m0./s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	91.2	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten μL of each dilution ...				US Patent US8772282 (2014) BindingDB Entry DOI: 10.7270/Q2JH3JVQ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-460] (Homo sapiens (Human))	BDBM224810 (US9328124, 15) Show SMILES CC(C)(O)c1nc(ncc1F)N1C[C@H]2CSC(N)=N[C@]2(C1)c1cccnc1 |r,c:18| Show InChI InChI=1S/C18H21FN6OS/c1-17(2,26)14-13(19)7-22-16(23-14)25-8-12-9-27-15(20)24-18(12,10-25)11-4-3-5-21-6-11/h3-7,12,26H,8-10H2,1-2H3,(H2,20,24)/t12-,18+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	93.5	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Ten μL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25...				US Patent US9328124 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M66
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-460] (Homo sapiens (Human))	BDBM224808 (US9328124, 8) Show SMILES CC(C)(O)c1nc(ncc1F)N1C[C@H]2CSC(N)=[N]([C@H]2C1)c1cnccn1 |r,c:18| Show InChI InChI=1S/C17H21FN7OS/c1-17(2,26)14-11(18)5-22-16(23-14)24-7-10-9-27-15(19)25(12(10)8-24)13-6-20-3-4-21-13/h3-6,10,12,26H,7-9,19H2,1-2H3/t10-,12-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	105	n/a	n/a	n/a	n/a	4.6	25
Eli Lilly and Company US Patent					Assay Description Ten μL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25...				US Patent US9328124 (2016) BindingDB Entry DOI: 10.7270/Q2KH0M66
					More data for this Ligand-Target Pair

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