BindingDB Reactant_set_id Ligand SMILES Ligand InChI Ligand InChI Key BindingDB MonomerID BindingDB Ligand Name Target Name Target Source Organism According to Curator or DataSource Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) pH Temp (C) Curation/DataSource Article DOI BindingDB Entry DOI PMID PubChem AID Patent Number Authors Institution Link to Ligand in BindingDB Link to Target in BindingDB Link to Ligand-Target Pair in BindingDB Ligand HET ID in PDB PDB ID(s) for Ligand-Target Complex PubChem CID of Ligand PubChem SID of Ligand ChEBI ID of Ligand ChEMBL ID of Ligand DrugBank ID of Ligand IUPHAR_GRAC ID of Ligand KEGG ID of Ligand ZINC ID of Ligand Number of Protein Chains in Target (>1 implies a multichain complex) BindingDB Target Chain Sequence PDB ID(s) of Target Chain UniProt (SwissProt) Recommended Name of Target Chain UniProt (SwissProt) Entry Name of Target Chain UniProt (SwissProt) Primary ID of Target Chain UniProt (SwissProt) Secondary ID(s) of Target Chain UniProt (SwissProt) Alternative ID(s) of Target Chain UniProt (TrEMBL) Submitted Name of Target Chain UniProt (TrEMBL) Entry Name of Target Chain UniProt (TrEMBL) Primary ID of Target Chain UniProt (TrEMBL) Secondary ID(s) of Target Chain UniProt (TrEMBL) Alternative ID(s) of Target Chain 309477 C[C@]1(CCSCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F InChI=1S/C18H18ClFN4OS/c1-18(6-7-26-10-16(21)24-18)13-8-12(3-4-14(13)20)23-17(25)15-5-2-11(19)9-22-15/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 VJFORFSGERDFOC-SFHVURJKSA-N 165907 US9067924, 1 Beta-secretase 1 6.3 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165907 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165907&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 60171590 311420636 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309478 C[C@]1(CCSCC(N)=N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F InChI=1S/C18H18F2N4OS/c1-18(6-7-26-10-16(21)24-18)13-8-12(3-4-14(13)20)23-17(25)15-5-2-11(19)9-22-15/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 AXFRJARLOWBARG-SFHVURJKSA-N 165908 US9067924, 2 Beta-secretase 1 16 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165908 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165908&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 60171591 311420637 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309479 C[C@]1(CCS(=O)(=O)CC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F InChI=1S/C18H18ClFN4O3S/c1-18(6-7-28(26,27)10-16(21)24-18)13-8-12(3-4-14(13)20)23-17(25)15-5-2-11(19)9-22-15/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 GQDPTONZNAFPPI-SFHVURJKSA-N 165909 US9067924, 3 Beta-secretase 1 3 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165909 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165909&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 60171592 311420638 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309480 C[C@]1(CCS(=O)(=O)CC(N)=N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F InChI=1S/C18H18F2N4O3S/c1-18(6-7-28(26,27)10-16(21)24-18)13-8-12(3-4-14(13)20)23-17(25)15-5-2-11(19)9-22-15/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 IAIARZZQINXLIH-SFHVURJKSA-N 165910 US9067924, 4 Beta-secretase 1 20 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165910 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165910&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 60171593 311420639 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309481 CC1SCC[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(F)cn2)ccc1F InChI=1S/C19H20F2N4OS/c1-11-17(22)25-19(2,7-8-27-11)14-9-13(4-5-15(14)21)24-18(26)16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11?,19-/m0/s1 SBYJDKLBHKDXHY-OWRIGNJKSA-N 165911 US9067924, 5 Beta-secretase 1 170 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165911 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165911&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 60171594 311420640 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309482 CC1SCC[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F InChI=1S/C19H20ClFN4OS/c1-11-17(22)25-19(2,7-8-27-11)14-9-13(4-5-15(14)21)24-18(26)16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11?,19-/m0/s1 DURSUKKEHOKMQQ-OWRIGNJKSA-N 165912 US9067924, 6 Beta-secretase 1 140 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165912 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165912&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 60171716 311420641 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309483 CC1C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F InChI=1S/C19H20F2N4O3S/c1-11-17(22)25-19(2,7-8-29(11,27)28)14-9-13(4-5-15(14)21)24-18(26)16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11?,19-/m0/s1 UILZVFGMZMLIRN-OWRIGNJKSA-N 165913 US9067924, 7 Beta-secretase 1 4 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165913 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165913&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 60165736 311420642 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309484 CC1C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F InChI=1S/C19H20ClFN4O3S/c1-11-17(22)25-19(2,7-8-29(11,27)28)14-9-13(4-5-15(14)21)24-18(26)16-6-3-12(20)10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t11?,19-/m0/s1 SNXSDKSDGLAPCM-OWRIGNJKSA-N 165914 US9067924, 8 Beta-secretase 1 30 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165914 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165914&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 60171717 311420643 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309485 CC1C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2[nH]ncc2Cl)ccc1F 165915 US9067924, 9 Beta-secretase 1 300 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165915 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165915&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 118010045 311420644 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309486 CC1(C)C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F InChI=1S/C20H22F2N4O3S/c1-19(2)18(23)26-20(3,8-9-30(19,28)29)14-10-13(5-6-15(14)22)25-17(27)16-7-4-12(21)11-24-16/h4-7,10-11H,8-9H2,1-3H3,(H2,23,26)(H,25,27)/t20-/m0/s1 DCVHGDNPQBRTDK-FQEVSTJZSA-N 165916 US9067924, 10 Beta-secretase 1 62 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165916 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165916&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 60171719 311420645 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309487 C[C@]1(CCS(=O)(=O)C(C)(C)C(N)=N1)c1cc(NC(=O)c2[nH]ncc2Cl)ccc1F 165917 US9067924, 11 Beta-secretase 1 2290 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165917 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165917&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 60171720 311420646 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309488 CC1(C)C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)[N+]#[C-])ccc1F InChI=1S/C21H22FN5O3S/c1-20(2)19(23)27-21(3,9-10-31(20,29)30)15-11-13(5-7-16(15)22)26-18(28)17-8-6-14(24-4)12-25-17/h5-8,11-12H,9-10H2,1-3H3,(H2,23,27)(H,26,28)/t21-/m0/s1 CYCLJRCGHAMVBG-NRFANRHFSA-N 165918 US9067924, 12 Beta-secretase 1 53 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165918 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165918&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 118010046 311420647 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309489 NC1=NC(CCS(=O)(=O)C1)(C(F)F)c1cc(NC(=O)c2ccc(cn2)[N+]#[C-])ccc1F InChI=1S/C19H16F3N5O3S/c1-24-12-3-5-15(25-9-12)17(28)26-11-2-4-14(20)13(8-11)19(18(21)22)6-7-31(29,30)10-16(23)27-19/h2-5,8-9,18H,6-7,10H2,(H2,23,27)(H,26,28) CIEGCRCCBXUZRY-UHFFFAOYSA-N 165919 US9067924, 13 Beta-secretase 1 260 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165919 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165919&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 118010047 311420648 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 309490 C[C@@]1(N=C(N)CS(=O)(=O)[C@H]2COC[C@H]12)c1cc(NC(=O)c2ccc(cn2)[N+]#[C-])ccc1F InChI=1S/C21H20FN5O4S/c1-21(15-9-31-10-18(15)32(29,30)11-19(23)27-21)14-7-12(3-5-16(14)22)26-20(28)17-6-4-13(24-2)8-25-17/h3-8,15,18H,9-11H2,1H3,(H2,23,27)(H,26,28)/t15-,18-,21+/m0/s1 USAHQPPEFWDVRB-UQASEVPWSA-N 165920 US9067924, 14 Beta-secretase 1 78 US Patent 10.7270/Q2R21049 aid1801370 US9067924 Hilpert, H; Rogers-Evans, M; Rombach, D Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=165920 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=165920&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 118010048 311420649 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50437723 C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1 ZZUPAAPYPBQGKS-KRWDZBQOSA-N 50131775 CHEMBL3634122 Beta-secretase 1 7.4 ChEMBL 10.1021/acs.jmedchem.5b01101 10.7270/Q2ST7RPR 26378740 Rombouts, FJ; Tresadern, G; Delgado, O; Martínez-Lamenca, C; Van Gool, M; García-Molina, A; Alonso de Diego, SA; Oehlrich, D; Prokopcova, H; Alonso, JM; Austin, N; Borghys, H; Van Brandt, S; Surkyn, M; De Cleyn, M; Vos, A; Alexander, R; Macdonald, G; Moechars, D; Gijsen, H; Trabanco, AA Janssen Pharmaceutica NV http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131775 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131775&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 52K 5CLM 50991585 321903389 CHEMBL3634122 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50437724 C[C@]1(COCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F InChI=1S/C17H16ClFN4O2/c1-17(9-25-8-15(20)23-17)12-6-11(3-4-13(12)19)22-16(24)14-5-2-10(18)7-21-14/h2-7H,8-9H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1 BBTMSQSMAGSWCB-KRWDZBQOSA-N 50131774 CHEMBL2403769 Beta-secretase 1 4.5 ChEMBL 10.1021/acs.jmedchem.5b01101 10.7270/Q2ST7RPR 26378740 Rombouts, FJ; Tresadern, G; Delgado, O; Martínez-Lamenca, C; Van Gool, M; García-Molina, A; Alonso de Diego, SA; Oehlrich, D; Prokopcova, H; Alonso, JM; Austin, N; Borghys, H; Van Brandt, S; Surkyn, M; De Cleyn, M; Vos, A; Alexander, R; Macdonald, G; Moechars, D; Gijsen, H; Trabanco, AA Janssen Pharmaceutica NV http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131774 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131774&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 50991508 321903388 CHEMBL2403769 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50437725 COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)COCC(N)=N1 InChI=1S/C17H18FN5O3/c1-17(9-26-8-14(19)23-17)11-5-10(3-4-12(11)18)22-16(24)13-6-21-15(25-2)7-20-13/h3-7H,8-9H2,1-2H3,(H2,19,23)(H,22,24)/t17-/m0/s1 TWRLXESQDISYIS-KRWDZBQOSA-N 50131773 CHEMBL3634123 Beta-secretase 1 4.3 ChEMBL 10.1021/acs.jmedchem.5b01101 10.7270/Q2ST7RPR 26378740 Rombouts, FJ; Tresadern, G; Delgado, O; Martínez-Lamenca, C; Van Gool, M; García-Molina, A; Alonso de Diego, SA; Oehlrich, D; Prokopcova, H; Alonso, JM; Austin, N; Borghys, H; Van Brandt, S; Surkyn, M; De Cleyn, M; Vos, A; Alexander, R; Macdonald, G; Moechars, D; Gijsen, H; Trabanco, AA Janssen Pharmaceutica NV http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131773 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131773&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 122195837 321903387 CHEMBL3634123 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50502585 Oc1cccc2C\C(=C/C3CCN(Cc4ccccc4)CC3)C(=O)c12 InChI=1S/C22H23NO2/c24-20-8-4-7-18-14-19(22(25)21(18)20)13-16-9-11-23(12-10-16)15-17-5-2-1-3-6-17/h1-8,13,16,24H,9-12,14-15H2/b19-13+ RLSKFCOIMMXSLS-CPNJWEJPSA-N 50182442 CHEMBL3818616 Beta-secretase 1 <1000 ChEMBL 10.1021/acsmedchemlett.5b00483 10.7270/Q2PN97JV 27190595 Costanzo, P; Cariati, L; Desiderio, D; Sgammato, R; Lamberti, A; Arcone, R; Salerno, R; Nardi, M; Masullo, M; Oliverio, M Universit£ degli Studi della Magna Gr£cia Viale Europa http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50182442 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50182442&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 127050318 346550053 CHEMBL3818616 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50502586 Oc1ccc2C(=O)\C(Cc2c1)=C\C1CCN(Cc2ccccc2)CC1 InChI=1S/C22H23NO2/c24-20-6-7-21-18(14-20)13-19(22(21)25)12-16-8-10-23(11-9-16)15-17-4-2-1-3-5-17/h1-7,12,14,16,24H,8-11,13,15H2/b19-12+ PIJDCHBRSITJLS-XDHOZWIPSA-N 50182443 CHEMBL3819646 Beta-secretase 1 <1000 ChEMBL 10.1021/acsmedchemlett.5b00483 10.7270/Q2PN97JV 27190595 Costanzo, P; Cariati, L; Desiderio, D; Sgammato, R; Lamberti, A; Arcone, R; Salerno, R; Nardi, M; Masullo, M; Oliverio, M Universit£ degli Studi della Magna Gr£cia Viale Europa http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50182443 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50182443&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 127050319 346550054 CHEMBL3819646 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50502587 COc1cc2C\C(=C/C3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+ LPMOTUSFDTTWJL-UDWIEESQSA-N 50280646 2-[1-(1-Benzyl-piperidin-4-yl)-meth-(E)-ylidene]-5,6-dimethoxy-indan-1-one::CHEMBL168938 Beta-secretase 1 <1000 ChEMBL 10.1021/acsmedchemlett.5b00483 10.7270/Q2PN97JV 27190595 Costanzo, P; Cariati, L; Desiderio, D; Sgammato, R; Lamberti, A; Arcone, R; Salerno, R; Nardi, M; Masullo, M; Oliverio, M Universit£ degli Studi della Magna Gr£cia Viale Europa http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50280646 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50280646&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search DZ7 5NAP 10762160 104122350 CHEMBL168938 ZINC00597028 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50502588 COc1ccc2C(=O)\C(Cc2c1)=C\C1CCN(Cc2ccccc2)CC1 InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+ CNIWTTNRVIMZIP-DEDYPNTBSA-N 50182435 CHEMBL3818084 Beta-secretase 1 <1000 ChEMBL 10.1021/acsmedchemlett.5b00483 10.7270/Q2PN97JV 27190595 Costanzo, P; Cariati, L; Desiderio, D; Sgammato, R; Lamberti, A; Arcone, R; Salerno, R; Nardi, M; Masullo, M; Oliverio, M Universit£ degli Studi della Magna Gr£cia Viale Europa http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50182435 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50182435&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search DZ0 5NAU 10521609 346550046 CHEMBL3818084 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50502589 O=C1\C(Cc2cc3OCOc3cc12)=C\C1CCN(Cc2ccccc2)CC1 InChI=1S/C23H23NO3/c25-23-19(11-18-12-21-22(13-20(18)23)27-15-26-21)10-16-6-8-24(9-7-16)14-17-4-2-1-3-5-17/h1-5,10,12-13,16H,6-9,11,14-15H2/b19-10+ VXQFGUJASGKRMS-VXLYETTFSA-N 50182436 CHEMBL3818801 Beta-secretase 1 <1000 ChEMBL 10.1021/acsmedchemlett.5b00483 10.7270/Q2PN97JV 27190595 Costanzo, P; Cariati, L; Desiderio, D; Sgammato, R; Lamberti, A; Arcone, R; Salerno, R; Nardi, M; Masullo, M; Oliverio, M Universit£ degli Studi della Magna Gr£cia Viale Europa http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50182436 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50182436&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 14553581 346550047 CHEMBL3818801 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50502590 COc1ccc2C(=O)\C(Cc2c1)=C\C1CCN(Cc2cccc(OC)c2)CC1 InChI=1S/C24H27NO3/c1-27-21-5-3-4-18(13-21)16-25-10-8-17(9-11-25)12-20-14-19-15-22(28-2)6-7-23(19)24(20)26/h3-7,12-13,15,17H,8-11,14,16H2,1-2H3/b20-12+ JATSNZSQYDITNU-UDWIEESQSA-N 50182437 CHEMBL3819531 Beta-secretase 1 <1000 ChEMBL 10.1021/acsmedchemlett.5b00483 10.7270/Q2PN97JV 27190595 Costanzo, P; Cariati, L; Desiderio, D; Sgammato, R; Lamberti, A; Arcone, R; Salerno, R; Nardi, M; Masullo, M; Oliverio, M Universit£ degli Studi della Magna Gr£cia Viale Europa http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50182437 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50182437&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 127049377 346550048 CHEMBL3819531 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50971161 CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1 InChI=1S/C27H24FN3O/c1-3-31-16-21(14-17(2)26(31)32)27(22-8-5-9-23(28)24(22)25(29)30-27)20-7-4-6-19(15-20)13-12-18-10-11-18/h4-9,14-16,18H,3,10-11H2,1-2H3,(H2,29,30)/t27-/m0/s1 MTNHQSSEAULFMW-MHZLTWQESA-N 50398267 CHEMBL2177304 Beta-secretase 1 3.4 ChEMBL 10.1021/jm3009025 10.7270/Q2WW7JTP 22924815 Swahn, BM; Kolmodin, K; Karlstrom, S; von Berg, S; Soderman, P; Holenz, J; Berg, S; Lindstrom, J; Sundstrom, M; Turek, D; Kihlstrom, J; Slivo, C; Andersson, L; Pyring, D; Rotticci, D; Ohberg, L; Kers, A; Bogar, K; von Kieseritzky, F; Bergh, M; Olsson, LL; Janson, J; Eketjall, S; Georgievska, B; Jeppsson, F; Falting, J AstraZeneca http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50398267 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50398267&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 71449970 163347291 CHEMBL2177304 ZINC95579272 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50971162 CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1 TUGLMYZSOPKJOA-PMERELPUSA-N 50393088 CHEMBL2152903 Beta-secretase 1 2.6 ChEMBL 10.1021/jm3009025 10.7270/Q2WW7JTP 22924815 Swahn, BM; Kolmodin, K; Karlstrom, S; von Berg, S; Soderman, P; Holenz, J; Berg, S; Lindstrom, J; Sundstrom, M; Turek, D; Kihlstrom, J; Slivo, C; Andersson, L; Pyring, D; Rotticci, D; Ohberg, L; Kers, A; Bogar, K; von Kieseritzky, F; Bergh, M; Olsson, LL; Janson, J; Eketjall, S; Georgievska, B; Jeppsson, F; Falting, J AstraZeneca http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50393088 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50393088&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search I6X 4B00 57406537 163342112 CHEMBL2152903 ZINC95574104 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50971163 Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1 InChI=1S/C25H20FN5O/c1-15-9-19(13-31(2)24(15)32)25(20-7-4-8-21(26)22(20)23(27)30-25)18-6-3-5-16(10-18)17-11-28-14-29-12-17/h3-14H,1-2H3,(H2,27,30) PWBMZGIIIRTNKV-UHFFFAOYSA-N 50398261 CHEMBL2177919 Beta-secretase 1 30 ChEMBL 10.1021/jm3009025 10.7270/Q2WW7JTP 22924815 Swahn, BM; Kolmodin, K; Karlstrom, S; von Berg, S; Soderman, P; Holenz, J; Berg, S; Lindstrom, J; Sundstrom, M; Turek, D; Kihlstrom, J; Slivo, C; Andersson, L; Pyring, D; Rotticci, D; Ohberg, L; Kers, A; Bogar, K; von Kieseritzky, F; Bergh, M; Olsson, LL; Janson, J; Eketjall, S; Georgievska, B; Jeppsson, F; Falting, J AstraZeneca http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50398261 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50398261&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 57406911 163347285 CHEMBL2177919 ZINC95577644 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50971164 COc1c(C)cc(nc1C)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1 InChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32) DJUIWDIVXGOXBA-UHFFFAOYSA-N 50398262 CHEMBL2177917 Beta-secretase 1 40 ChEMBL 10.1021/jm3009025 10.7270/Q2WW7JTP 22924815 Swahn, BM; Kolmodin, K; Karlstrom, S; von Berg, S; Soderman, P; Holenz, J; Berg, S; Lindstrom, J; Sundstrom, M; Turek, D; Kihlstrom, J; Slivo, C; Andersson, L; Pyring, D; Rotticci, D; Ohberg, L; Kers, A; Bogar, K; von Kieseritzky, F; Bergh, M; Olsson, LL; Janson, J; Eketjall, S; Georgievska, B; Jeppsson, F; Falting, J AstraZeneca http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50398262 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50398262&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 46202743 163347286 CHEMBL2177917 ZINC68205983 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50971165 NC1=N[C@@](c2cc(F)cc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F InChI=1S/C24H15F4N5/c25-17-8-18-21(19(26)9-17)23(29)33-24(18,16-4-5-32-20(7-16)22(27)28)15-3-1-2-13(6-15)14-10-30-12-31-11-14/h1-12,22H,(H2,29,33)/t24-/m0/s1 XCGKBIOLPVAHCG-DEOSSOPVSA-N 50398263 CHEMBL2177914 Beta-secretase 1 53 ChEMBL 10.1021/jm3009025 10.7270/Q2WW7JTP 22924815 Swahn, BM; Kolmodin, K; Karlstrom, S; von Berg, S; Soderman, P; Holenz, J; Berg, S; Lindstrom, J; Sundstrom, M; Turek, D; Kihlstrom, J; Slivo, C; Andersson, L; Pyring, D; Rotticci, D; Ohberg, L; Kers, A; Bogar, K; von Kieseritzky, F; Bergh, M; Olsson, LL; Janson, J; Eketjall, S; Georgievska, B; Jeppsson, F; Falting, J AstraZeneca http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50398263 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50398263&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 71451832 163347287 CHEMBL2177914 ZINC95573460 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50971166 NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1 MRXBCEQZNKUUIP-DEOSSOPVSA-N 50398264 CHEMBL2177913 Beta-secretase 1 51 ChEMBL 10.1021/jm3009025 10.7270/Q2WW7JTP 22924815 Swahn, BM; Kolmodin, K; Karlstrom, S; von Berg, S; Soderman, P; Holenz, J; Berg, S; Lindstrom, J; Sundstrom, M; Turek, D; Kihlstrom, J; Slivo, C; Andersson, L; Pyring, D; Rotticci, D; Ohberg, L; Kers, A; Bogar, K; von Kieseritzky, F; Bergh, M; Olsson, LL; Janson, J; Eketjall, S; Georgievska, B; Jeppsson, F; Falting, J AstraZeneca http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50398264 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50398264&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 32D 4B05 46202416 163347288 CHEMBL2177913 ZINC68205977 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50971167 NC1=N[C@](c2cccc(F)c12)(c1ccnc(c1)C(F)(F)F)c1ccc(F)c(c1)-c1cncnc1 InChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1 UDQUVXUVXUGJFO-QHCPKHFHSA-N 50398277 CHEMBL2177909 Beta-secretase 1 204 ChEMBL 10.1021/jm3009025 10.7270/Q2WW7JTP 22924815 Swahn, BM; Kolmodin, K; Karlstrom, S; von Berg, S; Soderman, P; Holenz, J; Berg, S; Lindstrom, J; Sundstrom, M; Turek, D; Kihlstrom, J; Slivo, C; Andersson, L; Pyring, D; Rotticci, D; Ohberg, L; Kers, A; Bogar, K; von Kieseritzky, F; Bergh, M; Olsson, LL; Janson, J; Eketjall, S; Georgievska, B; Jeppsson, F; Falting, J AstraZeneca http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50398277 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50398277&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 7F3 4AZY 46206292 163347301 CHEMBL2177909 ZINC95572727 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50971168 NC1=NC(c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)(F)F InChI=1S/C24H15F4N5/c25-19-6-2-5-18-21(19)22(29)33-23(18,17-7-8-32-20(10-17)24(26,27)28)16-4-1-3-14(9-16)15-11-30-13-31-12-15/h1-13H,(H2,29,33) KJPBADHCKFUMIL-UHFFFAOYSA-N 50398279 CHEMBL2177906 Beta-secretase 1 436 ChEMBL 10.1021/jm3009025 10.7270/Q2WW7JTP 22924815 Swahn, BM; Kolmodin, K; Karlstrom, S; von Berg, S; Soderman, P; Holenz, J; Berg, S; Lindstrom, J; Sundstrom, M; Turek, D; Kihlstrom, J; Slivo, C; Andersson, L; Pyring, D; Rotticci, D; Ohberg, L; Kers, A; Bogar, K; von Kieseritzky, F; Bergh, M; Olsson, LL; Janson, J; Eketjall, S; Georgievska, B; Jeppsson, F; Falting, J AstraZeneca http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50398279 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50398279&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 46206642 163347303 CHEMBL2177906 ZINC95571754 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 50971169 NC1=N[C@](c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncnc1 InChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1 JTYGZAPMRYLRCN-HSZRJFAPSA-N 50398265 CHEMBL2177904 Beta-secretase 1 68 ChEMBL 10.1021/jm3009025 10.7270/Q2WW7JTP 22924815 Swahn, BM; Kolmodin, K; Karlstrom, S; von Berg, S; Soderman, P; Holenz, J; Berg, S; Lindstrom, J; Sundstrom, M; Turek, D; Kihlstrom, J; Slivo, C; Andersson, L; Pyring, D; Rotticci, D; Ohberg, L; Kers, A; Bogar, K; von Kieseritzky, F; Bergh, M; Olsson, LL; Janson, J; Eketjall, S; Georgievska, B; Jeppsson, F; Falting, J AstraZeneca http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50398265 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50398265&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 46205968 163347289 CHEMBL2177904 ZINC95577655 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 51404620 C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 VLLFGVHGKLDDLW-SFHVURJKSA-N 210070 US9270353, 17 Beta-secretase 1 9.7 ChEMBL 10.1021/acs.jmedchem.0c01917 10.7270/Q2445R8T 33588527 Koriyama, Y; Hori, A; Ito, H; Yonezawa, S; Baba, Y; Tanimoto, N; Ueno, T; Yamamoto, S; Yamamoto, T; Asada, N; Morimoto, K; Einaru, S; Sakai, K; Kanazu, T; Matsuda, A; Yamaguchi, Y; Oguma, T; Timmers, M; Tritsmans, L; Kusakabe, KI; Kato, A; Sakaguchi, G Janssen Research & Development http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=210070 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=210070&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search H3C 7DCZ 68254185 329586303 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 51438435 C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1 InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1 MJQMRGWYPNIERM-HNNXBMFYSA-N 50012632 CHEMBL2333941 Beta-secretase 1 126 ChEMBL 10.1021/acs.jmedchem.1c00489 10.7270/Q29W0KBW 34081466 McKinzie, DL; Winneroski, LL; Green, SJ; Hembre, EJ; Erickson, JA; Willis, BA; Monk, SA; Aluise, CD; Baker, TK; Lopez, JE; Hendle, J; Beck, JP; Brier, RA; Boggs, LN; Borders, AR; Cocke, PJ; Garcia-Losada, P; Lowe, SL; Mathes, BM; May, PC; Porter, WJ; Stout, SL; Timm, DE; Watson, BM; Yang, Z; Mergott, DJ Lilly Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50012632 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50012632&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 4B2 4YBI 44251605 103924885 CHEMBL2333941 ZINC18098141 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 51438436 NC1=N[C@]2(COC[C@H]2CS1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F 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 NIDRNVHMMDAAIK-YPMLDQLKSA-N 50012647 CHEMBL2396989 Beta-secretase 1 11 ChEMBL 10.1021/acs.jmedchem.1c00489 10.7270/Q29W0KBW 34081466 McKinzie, DL; Winneroski, LL; Green, SJ; Hembre, EJ; Erickson, JA; Willis, BA; Monk, SA; Aluise, CD; Baker, TK; Lopez, JE; Hendle, J; Beck, JP; Brier, RA; Boggs, LN; Borders, AR; Cocke, PJ; Garcia-Losada, P; Lowe, SL; Mathes, BM; May, PC; Porter, WJ; Stout, SL; Timm, DE; Watson, BM; Yang, Z; Mergott, DJ Lilly Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50012647 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50012647&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 3YS 4X7I 49837968 103924900 CHEMBL2396989 ZINC29415484 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 51438437 Cl.Cl.NC1=N[C@]2(CN(C[C@H]2CS1)c1ncccn1)c1cccs1 InChI=1S/C14H15N5S2.2ClH/c15-12-18-14(11-3-1-6-20-11)9-19(7-10(14)8-21-12)13-16-4-2-5-17-13;;/h1-6,10H,7-9H2,(H2,15,18);2*1H/t10-,14-;;/m0../s1 LSGLQMSNAUWSBD-UROSVOJDSA-N 50581132 CHEMBL5088790 Beta-secretase 1 275 ChEMBL 10.1021/acs.jmedchem.1c00489 10.7270/Q29W0KBW 34081466 McKinzie, DL; Winneroski, LL; Green, SJ; Hembre, EJ; Erickson, JA; Willis, BA; Monk, SA; Aluise, CD; Baker, TK; Lopez, JE; Hendle, J; Beck, JP; Brier, RA; Boggs, LN; Borders, AR; Cocke, PJ; Garcia-Losada, P; Lowe, SL; Mathes, BM; May, PC; Porter, WJ; Stout, SL; Timm, DE; Watson, BM; Yang, Z; Mergott, DJ Lilly Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50581132 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50581132&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 89823480 476026137 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 51438438 Cl.NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccs1 InChI=1S/C14H14FN5S2.ClH/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;/h1-5,9H,6-8H2,(H2,16,19);1H/t9-,14-;/m0./s1 WWZSBINBHKTCQF-HDWCWOBCSA-N 50581133 CHEMBL5093835 Beta-secretase 1 324 ChEMBL 10.1021/acs.jmedchem.1c00489 10.7270/Q29W0KBW 34081466 McKinzie, DL; Winneroski, LL; Green, SJ; Hembre, EJ; Erickson, JA; Willis, BA; Monk, SA; Aluise, CD; Baker, TK; Lopez, JE; Hendle, J; Beck, JP; Brier, RA; Boggs, LN; Borders, AR; Cocke, PJ; Garcia-Losada, P; Lowe, SL; Mathes, BM; May, PC; Porter, WJ; Stout, SL; Timm, DE; Watson, BM; Yang, Z; Mergott, DJ Lilly Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50581133 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50581133&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 78318765 476026138 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 51438439 Cl.NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cnccn1 InChI=1S/C14H14FN7S.ClH/c15-10-3-19-13(20-4-10)22-6-9-7-23-12(16)21-14(9,8-22)11-5-17-1-2-18-11;/h1-5,9H,6-8H2,(H2,16,21);1H/t9-,14-;/m0./s1 CHRVFCRBVPILGC-HDWCWOBCSA-N 50581134 CHEMBL5091705 Beta-secretase 1 1700 ChEMBL 10.1021/acs.jmedchem.1c00489 10.7270/Q29W0KBW 34081466 McKinzie, DL; Winneroski, LL; Green, SJ; Hembre, EJ; Erickson, JA; Willis, BA; Monk, SA; Aluise, CD; Baker, TK; Lopez, JE; Hendle, J; Beck, JP; Brier, RA; Boggs, LN; Borders, AR; Cocke, PJ; Garcia-Losada, P; Lowe, SL; Mathes, BM; May, PC; Porter, WJ; Stout, SL; Timm, DE; Watson, BM; Yang, Z; Mergott, DJ Lilly Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50581134 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50581134&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 166635458 476026139 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 51438440 Cl.NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1ccc(s1)C#N InChI=1S/C15H13FN6S2.ClH/c16-10-4-19-14(20-5-10)22-6-9-7-23-13(18)21-15(9,8-22)12-2-1-11(3-17)24-12;/h1-2,4-5,9H,6-8H2,(H2,18,21);1H/t9-,15-;/m0./s1 CEMKBBMCDHHRMT-UXZWUECBSA-N 50581135 CHEMBL3701715 Beta-secretase 1 1210 ChEMBL 10.1021/acs.jmedchem.1c00489 10.7270/Q29W0KBW 34081466 McKinzie, DL; Winneroski, LL; Green, SJ; Hembre, EJ; Erickson, JA; Willis, BA; Monk, SA; Aluise, CD; Baker, TK; Lopez, JE; Hendle, J; Beck, JP; Brier, RA; Boggs, LN; Borders, AR; Cocke, PJ; Garcia-Losada, P; Lowe, SL; Mathes, BM; May, PC; Porter, WJ; Stout, SL; Timm, DE; Watson, BM; Yang, Z; Mergott, DJ Lilly Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50581135 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50581135&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 86766496 476026140 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 51438441 Cl.NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1ccns1 InChI=1S/C13H13FN6S2.ClH/c14-9-3-16-12(17-4-9)20-5-8-6-21-11(15)19-13(8,7-20)10-1-2-18-22-10;/h1-4,8H,5-7H2,(H2,15,19);1H/t8-,13-;/m0./s1 SVNKRWLWUZCYQD-GAYVKDPFSA-N 50581136 CHEMBL3701713 Beta-secretase 1 2460 ChEMBL 10.1021/acs.jmedchem.1c00489 10.7270/Q29W0KBW 34081466 McKinzie, DL; Winneroski, LL; Green, SJ; Hembre, EJ; Erickson, JA; Willis, BA; Monk, SA; Aluise, CD; Baker, TK; Lopez, JE; Hendle, J; Beck, JP; Brier, RA; Boggs, LN; Borders, AR; Cocke, PJ; Garcia-Losada, P; Lowe, SL; Mathes, BM; May, PC; Porter, WJ; Stout, SL; Timm, DE; Watson, BM; Yang, Z; Mergott, DJ Lilly Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50581136 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50581136&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 71738998 476026141 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 51438442 NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F 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 RNPOMBJFPXUWGB-YTEVENLXSA-N 150688 US8987254, 3::US9999624, 3 Beta-secretase 1 0.481000 ChEMBL 10.1021/acs.jmedchem.1c00489 10.7270/Q29W0KBW 34081466 McKinzie, DL; Winneroski, LL; Green, SJ; Hembre, EJ; Erickson, JA; Willis, BA; Monk, SA; Aluise, CD; Baker, TK; Lopez, JE; Hendle, J; Beck, JP; Brier, RA; Boggs, LN; Borders, AR; Cocke, PJ; Garcia-Losada, P; Lowe, SL; Mathes, BM; May, PC; Porter, WJ; Stout, SL; Timm, DE; Watson, BM; Yang, Z; Mergott, DJ Lilly Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=150688 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=150688&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 90402017 252824939 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 51438443 NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F 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 LNRQLHAIEKKCPQ-SAHAZLINSA-N 150693 US8987254, 8::US9999624, 9 Beta-secretase 1 0.309000 ChEMBL 10.1021/acs.jmedchem.1c00489 10.7270/Q29W0KBW 34081466 McKinzie, DL; Winneroski, LL; Green, SJ; Hembre, EJ; Erickson, JA; Willis, BA; Monk, SA; Aluise, CD; Baker, TK; Lopez, JE; Hendle, J; Beck, JP; Brier, RA; Boggs, LN; Borders, AR; Cocke, PJ; Garcia-Losada, P; Lowe, SL; Mathes, BM; May, PC; Porter, WJ; Stout, SL; Timm, DE; Watson, BM; Yang, Z; Mergott, DJ Lilly Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=150693 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=150693&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search 86762789 252824944 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0 51438444 COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 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 VQSRKMNBWMHJKY-YTEVENLXSA-N 400979 US9999624, Compound 4 Beta-secretase 1 0.275000 ChEMBL 10.1021/acs.jmedchem.1c00489 10.7270/Q29W0KBW 34081466 McKinzie, DL; Winneroski, LL; Green, SJ; Hembre, EJ; Erickson, JA; Willis, BA; Monk, SA; Aluise, CD; Baker, TK; Lopez, JE; Hendle, J; Beck, JP; Brier, RA; Boggs, LN; Borders, AR; Cocke, PJ; Garcia-Losada, P; Lowe, SL; Mathes, BM; May, PC; Porter, WJ; Stout, SL; Timm, DE; Watson, BM; Yang, Z; Mergott, DJ Lilly Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=400979 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=7404&target=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=400979&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search ZR7 7MYU 78210254 405260980 1 MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK 1SGZ,1XN2,1XN3,1XS7,2G94,2P4J,2VA5,2VA6,2VA7,2VKM,2ZJJ,3U6A,3UFL,5EZX,5EZZ,5F00,5F01,6DMI,6PZ4 Beta-secretase 1 BACE1_MOUSE P56818 Q544D0