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
50093304	NC1=N[C@]2(CO[C@H](CF)[C@H]2CS1)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F	InChI=1S/C19H17F4N5O2S/c20-4-15-11-7-31-18(24)28-19(11,8-30-15)10-3-9(1-2-12(10)21)27-17(29)14-6-25-13(5-26-14)16(22)23/h1-3,5-6,11,15-16H,4,7-8H2,(H2,24,28)(H,27,29)/t11-,15-,19-/m1/s1	MLVRXXWAUNGUFX-PRIMNGNOSA-N	50012644	CHEMBL3261054	Beta-secretase 1			 7.0							ChEMBL	10.1016/j.bmcl.2014.03.025	10.7270/Q2H41T0Z	24704031			Oehlrich, D; Prokopcova, H; Gijsen, HJ	Janssen Pharmaceutica NV	http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50012644	http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006601&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=50012644&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search			57827725	103924897		CHEMBL3261054				ZINC29411414	1	MAPALRWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKSVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK	2VA5,2VA6,2VA7,2ZJJ,3CIB,3CIC,3CID,4DPF,4DPI,4FS4,4GMI,4TRW,5DQC,6NV7,6NV9,6NW3,6PZ4	Beta-secretase 1	BACE1_RAT	P56819							
50093306	NC1=N[C@]2(CO[C@@H]([C@H]2CS1)C(F)(F)F)c1cc(NC(=O)c2cnc(CF)cn2)ccc1F	InChI=1S/C19H16F5N5O2S/c20-4-10-5-27-14(6-26-10)16(30)28-9-1-2-13(21)11(3-9)18-8-31-15(19(22,23)24)12(18)7-32-17(25)29-18/h1-3,5-6,12,15H,4,7-8H2,(H2,25,29)(H,28,30)/t12-,15+,18-/m1/s1	XHNXAPUTQFTIOC-HNJNHCNJSA-N	50012645	CHEMBL3261055	Beta-secretase 1			 6.0							ChEMBL	10.1016/j.bmcl.2014.03.025	10.7270/Q2H41T0Z	24704031			Oehlrich, D; Prokopcova, H; Gijsen, HJ	Janssen Pharmaceutica NV	http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50012645	http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006601&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=50012645&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search			70495913	103924898		CHEMBL3261055				ZINC29466297	1	MAPALRWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKSVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK	2VA5,2VA6,2VA7,2ZJJ,3CIB,3CIC,3CID,4DPF,4DPI,4FS4,4GMI,4TRW,5DQC,6NV7,6NV9,6NW3,6PZ4	Beta-secretase 1	BACE1_RAT	P56819							
51248477	COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CO[C@H](C(F)F)[C@H]1CSC(N)=N2	InChI=1S/C19H18F3N5O3S/c1-29-14-6-24-13(5-25-14)17(28)26-9-2-3-12(20)10(4-9)19-8-30-15(16(21)22)11(19)7-31-18(23)27-19/h2-6,11,15-16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t11-,15+,19-/m1/s1	FPVZNUAOWBQSIA-VZMUKZCBSA-N	50510771	CHEMBL4467035	Beta-secretase 1			 4.0							ChEMBL	10.1016/j.bmcl.2018.12.049	10.7270/Q2S185SH	30709653			Hsiao, CC; Rombouts, F; Gijsen, HJM	Janssen Research & Development	http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50510771	http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006601&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=50510771&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search			59053927	440719353							1	MAPALRWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKSVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK	2VA5,2VA6,2VA7,2ZJJ,3CIB,3CIC,3CID,4DPF,4DPI,4FS4,4GMI,4TRW,5DQC,6NV7,6NV9,6NW3,6PZ4	Beta-secretase 1	BACE1_RAT	P56819							
51248506	NC1=N[C@]2(CCO[C@H]2CS1)c1cccc(NC(=O)c2cnc(cn2)C(F)F)c1	InChI=1S/C18H17F2N5O2S/c19-15(20)12-7-23-13(8-22-12)16(26)24-11-3-1-2-10(6-11)18-4-5-27-14(18)9-28-17(21)25-18/h1-3,6-8,14-15H,4-5,9H2,(H2,21,25)(H,24,26)/t14-,18+/m0/s1	RVBIOGZPASVJHS-KBXCAEBGSA-N	50510788	CHEMBL4576365	Beta-secretase 1			 8.0							ChEMBL	10.1016/j.bmcl.2018.12.049	10.7270/Q2S185SH	30709653			Hsiao, CC; Rombouts, F; Gijsen, HJM	Janssen Research & Development	http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50510788	http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006601&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=50510788&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search			154259943	440719370							1	MAPALRWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKSVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK	2VA5,2VA6,2VA7,2ZJJ,3CIB,3CIC,3CID,4DPF,4DPI,4FS4,4GMI,4TRW,5DQC,6NV7,6NV9,6NW3,6PZ4	Beta-secretase 1	BACE1_RAT	P56819							
51248574	COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CO[C@@H]([C@H]1CSC(N)=N2)C(F)(F)F	InChI=1S/C19H17F4N5O3S/c1-30-14-6-25-13(5-26-14)16(29)27-9-2-3-12(20)10(4-9)18-8-31-15(19(21,22)23)11(18)7-32-17(24)28-18/h2-6,11,15H,7-8H2,1H3,(H2,24,28)(H,27,29)/t11-,15+,18-/m1/s1	MTAAMFBCQCSRBX-DJCROIMJSA-N	50510817	CHEMBL4566926	Beta-secretase 1			 8.0							ChEMBL	10.1016/j.bmcl.2018.12.049	10.7270/Q2S185SH	30709653			Hsiao, CC; Rombouts, F; Gijsen, HJM	Janssen Research & Development	http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50510817	http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006601&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=50510817&enzyme=Beta-secretase+1&column=ki&startPg=0&Increment=50&submit=Search			57525003	440719399							1	MAPALRWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKSVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK	2VA5,2VA6,2VA7,2ZJJ,3CIB,3CIC,3CID,4DPF,4DPI,4FS4,4GMI,4TRW,5DQC,6NV7,6NV9,6NW3,6PZ4	Beta-secretase 1	BACE1_RAT	P56819