Compile Data Set for Download or QSAR

Found 549 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1 (aa 1-458)'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM113251 (US10336717, Compound 29 | US8633212, 29 | US921215...) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(c1)C#N Show InChI InChI=1S/C29H26N4O/c1-33-26(34)29(32-27(33)31)25-16-23(22-8-4-5-19(15-22)18-30)9-10-24(25)17-28(29)13-11-20-6-2-3-7-21(20)12-14-28/h2-10,15-16H,11-14,17H2,1H3,(H2,31,32)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.30	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM113278 (US10336717, Compound 418 | US8633212, 56 | US92121...) Show SMILES CN1C(N)=NC2(C1=O)c1cc(Br)ccc1CC21CCc2ccccc2CC1 Show InChI InChI=1S/C22H22BrN3O/c1-26-19(27)22(25-20(26)24)18-12-17(23)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21/h2-7,12H,8-11,13H2,1H3,(H2,24,25)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	204	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195508 (US9212153, 119,Ex. 85) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCC(Cc2ccccc2)CC1)-c1ccc(Br)cc1 Show InChI InChI=1S/C29H30BrN3O/c1-33-27(31)32-29(34-33)26-18-23(22-9-11-25(30)12-10-22)7-8-24(26)19-28(29)15-13-21(14-16-28)17-20-5-3-2-4-6-20/h2-12,18,21H,13-17,19H2,1H3,(H2,31,32)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	2.31E+3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195065 (US9212153, 120,Ex. 85) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCC(Cc2ccccc2)CC1)-c1cccc(c1)[N+]#[C-] Show InChI InChI=1S/C30H30N4O/c1-32-26-10-6-9-23(18-26)24-11-12-25-20-29(30(27(25)19-24)33-28(31)34(2)35-30)15-13-22(14-16-29)17-21-7-4-3-5-8-21/h3-12,18-19,22H,13-17,20H2,2H3,(H2,31,33)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	3.51E+3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195069 (US9212153, 124,Ex. 89) Show SMILES COC1CCC2(CC1)Oc1ccc(CCC3CC3)cc1C21N=C(N)N(C)C1=O Show InChI InChI=1S/C22H29N3O3/c1-25-19(26)22(24-20(25)23)17-13-15(6-5-14-3-4-14)7-8-18(17)28-21(22)11-9-16(27-2)10-12-21/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H2,23,24)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	21.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195505 (US10336717, Compound 130 | US9212153, 125,Ex. 90) Show SMILES COC1CCC2(CC1)Oc1ccc(Br)cc1C21N=C(N)N(C)C1=O Show InChI InChI=1S/C17H20BrN3O3/c1-21-14(22)17(20-15(21)19)12-9-10(18)3-4-13(12)24-16(17)7-5-11(23-2)6-8-16/h3-4,9,11H,5-8H2,1-2H3,(H2,19,20)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	264	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195504 (US9212153, 126,Ex. 91) Show SMILES COC1CCC2(CC1)Oc1ccc(cc1C21N=C(N)N(C)C1=O)-c1ccccc1 Show InChI InChI=1S/C23H25N3O3/c1-26-20(27)23(25-21(26)24)18-14-16(15-6-4-3-5-7-15)8-9-19(18)29-22(23)12-10-17(28-2)11-13-22/h3-9,14,17H,10-13H2,1-2H3,(H2,24,25)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	31.6	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195070 (US10336717, Compound 127 | US9212153, 127,Ex. 92) Show SMILES COC1CCC2(CC1)Oc1ccc(cc1C21N=C(N)N(C)C1=O)-c1cccc(c1)C#N Show InChI InChI=1S/C24H24N4O3/c1-28-21(29)24(27-22(28)26)19-13-17(16-5-3-4-15(12-16)14-25)6-7-20(19)31-23(24)10-8-18(30-2)9-11-23/h3-7,12-13,18H,8-11H2,1-2H3,(H2,26,27)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	14.9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195071 (US9212153, 128,Ex. 93) Show SMILES COC1CCC2(CC1)Oc1ccccc1C21N=C(N)N(C)C1=O Show InChI InChI=1S/C17H21N3O3/c1-20-14(21)17(19-15(20)18)12-5-3-4-6-13(12)23-16(17)9-7-11(22-2)8-10-16/h3-6,11H,7-10H2,1-2H3,(H2,18,19)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195502 (US10336717, Compound 129 | US9212153, 129,Ex. 94) Show SMILES COC1CCC2(CC1)Oc1ccc(cc1C21N=C(N)N(C)C1=O)-c1cccc(OC)c1 Show InChI InChI=1S/C24H27N3O4/c1-27-21(28)24(26-22(27)25)19-14-16(15-5-4-6-18(13-15)30-3)7-8-20(19)31-23(24)11-9-17(29-2)10-12-23/h4-8,13-14,17H,9-12H2,1-3H3,(H2,25,26)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	28.2	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195503 (US9212153, 130,Ex. 95) Show SMILES COC1CCC2(CC1)Oc1ccc(cc1C21N=C(N)N(C)C1=O)-c1cccnc1 Show InChI InChI=1S/C22H24N4O3/c1-26-19(27)22(25-20(26)23)17-12-14(15-4-3-11-24-13-15)5-6-18(17)29-21(22)9-7-16(28-2)8-10-21/h3-6,11-13,16H,7-10H2,1-2H3,(H2,23,25)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	69.1	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195073 (US9212153, 132,Ex. 97) Show SMILES COC1CCC2(CC1)Oc1ccc(OCC3CC3)cc1C21N=C(N)N(C)C1=O Show InChI InChI=1S/C21H27N3O4/c1-24-18(25)21(23-19(24)22)16-11-15(27-12-13-3-4-13)5-6-17(16)28-20(21)9-7-14(26-2)8-10-20/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H2,22,23)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	24.9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195074 (US9212153, 133,Ex. 98) Show SMILES COC1CCC2(CC1)Oc1ccc(OCC(F)(F)F)cc1C21N=C(N)N(C)C1=O Show InChI InChI=1S/C19H22F3N3O4/c1-25-15(26)19(24-16(25)23)13-9-12(28-10-18(20,21)22)3-4-14(13)29-17(19)7-5-11(27-2)6-8-17/h3-4,9,11H,5-8,10H2,1-2H3,(H2,23,24)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	38.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195088 (US9212153, 137,Ex. 102) Show SMILES CCN1C(N)=NC2(C1=O)c1cc(OCC3CC3)ccc1CC21CCC(CC1)OC Show InChI InChI=1S/C23H31N3O3/c1-3-26-20(27)23(25-21(26)24)19-12-18(29-14-15-4-5-15)7-6-16(19)13-22(23)10-8-17(28-2)9-11-22/h6-7,12,15,17H,3-5,8-11,13-14H2,1-2H3,(H2,24,25)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	7.80	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195091 (US10336717, Compound 140 | US9212153, 140,Ex. 105) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)-c2cncc(F)c2)CC1 Show InChI InChI=1S/C29H29FN4O2/c1-36-24-9-11-28(12-10-24)15-21-8-7-20(22-13-23(30)17-32-16-22)14-25(21)29(28)26(35)34(27(31)33-29)18-19-5-3-2-4-6-19/h2-8,13-14,16-17,24H,9-12,15,18H2,1H3,(H2,31,33)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	4.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195092 (US10336717, Compound 141 | US9212153, 141,Ex. 106) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)-c2cncs2)CC1 Show InChI InChI=1S/C27H28N4O2S/c1-33-21-9-11-26(12-10-21)14-20-8-7-19(23-15-29-17-34-23)13-22(20)27(26)24(32)31(25(28)30-27)16-18-5-3-2-4-6-18/h2-8,13,15,17,21H,9-12,14,16H2,1H3,(H2,28,30)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	12.9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195094 (US10336717, Compound 143 | US9212153, 143,Ex. 108) Show SMILES COC1CCC2(Cc3ccc(cc3[C@@]22N=C(N)N(Cc3ccccc3)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C29H31N3O2/c1-34-24-13-15-28(16-14-24)18-23-12-11-21(10-9-20-7-8-20)17-25(23)29(28)26(33)32(27(30)31-29)19-22-5-3-2-4-6-22/h2-6,11-12,17,20,24H,7-8,13-16,18-19H2,1H3,(H2,30,31)/t24?,28?,29-/m0/s1	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	706	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195512 (US10336717, Compound 144 | US9212153, 144,Ex. 108) Show SMILES COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ccccc3)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C29H31N3O2/c1-34-24-13-15-28(16-14-24)18-23-12-11-21(10-9-20-7-8-20)17-25(23)29(28)26(33)32(27(30)31-29)19-22-5-3-2-4-6-22/h2-6,11-12,17,20,24H,7-8,13-16,18-19H2,1H3,(H2,30,31)/t24?,28?,29-/m1/s1	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	18.9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195097 (US10336717, Compound 148 | US9212153, 148,Ex. 112) Show SMILES COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(C)C2=O)CC1 Show InChI InChI=1S/C23H31N3O2/c1-26-20(27)23(25-21(26)24)19-13-16(6-5-15-3-4-15)7-8-17(19)14-22(23)11-9-18(28-2)10-12-22/h7-8,13,15,18H,3-6,9-12,14H2,1-2H3,(H2,24,25)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	5.40	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195500 (US10336717, Compound 158 | US9212153, 152,Ex. 115) Show SMILES COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)N(C(C)C)C2=O)CC1 Show InChI InChI=1S/C20H26BrN3O2/c1-12(2)24-17(25)20(23-18(24)22)16-10-14(21)5-4-13(16)11-19(20)8-6-15(26-3)7-9-19/h4-5,10,12,15H,6-9,11H2,1-3H3,(H2,22,23)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	104	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195496 (US10336717, Compound 156 | US9212153, 156,Ex. 119) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cncc(c2)C#N)CC1 Show InChI InChI=1S/C26H29N5O2/c1-16(2)31-23(32)26(30-24(31)28)22-11-18(20-10-17(13-27)14-29-15-20)4-5-19(22)12-25(26)8-6-21(33-3)7-9-25/h4-5,10-11,14-16,21H,6-9,12H2,1-3H3,(H2,28,30)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	12.2	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195495 (US9212153, 157,Ex. 120) Show SMILES COC1CCC2(Cc3ccccc3C22N=C(N)N(C(C)C)C2=O)CC1 Show InChI InChI=1S/C20H27N3O2/c1-13(2)23-17(24)20(22-18(23)21)16-7-5-4-6-14(16)12-19(20)10-8-15(25-3)9-11-19/h4-7,13,15H,8-12H2,1-3H3,(H2,21,22)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	343	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195494 (US9212153, 158,Ex. 121 | US9526727, Comparison Exa...) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)C#N)CC1 Show InChI InChI=1S/C21H26N4O2/c1-13(2)25-18(26)21(24-19(25)23)17-10-14(12-22)4-5-15(17)11-20(21)8-6-16(27-3)7-9-20/h4-5,10,13,16H,6-9,11H2,1-3H3,(H2,23,24)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	49.3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195100 (US10336717, Compound 159 | US9212153, 159,Ex. 122) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cccc(c2)S(C)(=O)=O)CC1 Show InChI InChI=1S/C27H33N3O4S/c1-17(2)30-24(31)27(29-25(30)28)23-15-19(18-6-5-7-22(14-18)35(4,32)33)8-9-20(23)16-26(27)12-10-21(34-3)11-13-26/h5-9,14-15,17,21H,10-13,16H2,1-4H3,(H2,28,29)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	83.9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195101 (US10336717, Compound 153 | US9212153, 160,Ex. 123) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cccc(Cl)c2)CC1 Show InChI InChI=1S/C26H30ClN3O2/c1-16(2)30-23(31)26(29-24(30)28)22-14-18(17-5-4-6-20(27)13-17)7-8-19(22)15-25(26)11-9-21(32-3)10-12-25/h4-8,13-14,16,21H,9-12,15H2,1-3H3,(H2,28,29)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	53.2	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195103 (US10336717, Compound 162 | US9212153, 161,Ex. 124) Show SMILES COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C(C)C)C2=O)-c2cncc(c2)C(F)(F)F)CC1 Show InChI InChI=1S/C26H29F3N4O2/c1-15(2)33-22(34)25(32-23(33)30)21-11-16(18-10-19(14-31-13-18)26(27,28)29)4-5-17(21)12-24(25)8-6-20(35-3)7-9-24/h4-5,10-11,13-15,20H,6-9,12H2,1-3H3,(H2,30,32)/t20?,24?,25-/m1/s1	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	4.80	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195513 (US9212153, 162,Ex. 124) Show SMILES COC1CCC2(Cc3ccc(cc3[C@@]22N=C(N)N(C(C)C)C2=O)-c2cncc(c2)C(F)(F)F)CC1 Show InChI InChI=1S/C26H29F3N4O2/c1-15(2)33-22(34)25(32-23(33)30)21-11-16(18-10-19(14-31-13-18)26(27,28)29)4-5-17(21)12-24(25)8-6-20(35-3)7-9-24/h4-5,10-11,13-15,20H,6-9,12H2,1-3H3,(H2,30,32)/t20?,24?,25-/m0/s1	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	631	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195105 (US10336717, Compound 164 | US9212153, 164,Ex. 126) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cncc(F)c2)CC1 Show InChI InChI=1S/C25H29FN4O2/c1-15(2)30-22(31)25(29-23(30)27)21-11-16(18-10-19(26)14-28-13-18)4-5-17(21)12-24(25)8-6-20(32-3)7-9-24/h4-5,10-11,13-15,20H,6-9,12H2,1-3H3,(H2,27,29)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	8.90	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195107 (US9212153, 166,Ex. 128) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cncc(c2)C#CC)CC1 Show InChI InChI=1S/C28H32N4O2/c1-5-6-19-13-22(17-30-16-19)20-7-8-21-15-27(11-9-23(34-4)10-12-27)28(24(21)14-20)25(33)32(18(2)3)26(29)31-28/h7-8,13-14,16-18,23H,9-12,15H2,1-4H3,(H2,29,31)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	11.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195108 (US10336717, Compound 167 | US9212153, 167,Ex. 129) Show SMILES CCCc1cncc(c1)-c1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C(C)C)C3=O)c2c1 Show InChI InChI=1S/C28H36N4O2/c1-5-6-19-13-22(17-30-16-19)20-7-8-21-15-27(11-9-23(34-4)10-12-27)28(24(21)14-20)25(33)32(18(2)3)26(29)31-28/h7-8,13-14,16-18,23H,5-6,9-12,15H2,1-4H3,(H2,29,31)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	42.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195109 (US10336717, Compound 169 | US9212153, 168,Ex. 130) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cc(Br)cs2)CC1 Show InChI InChI=1S/C24H28BrN3O2S/c1-14(2)28-21(29)24(27-22(28)26)19-10-15(20-11-17(25)13-31-20)4-5-16(19)12-23(24)8-6-18(30-3)7-9-23/h4-5,10-11,13-14,18H,6-9,12H2,1-3H3,(H2,26,27)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	29.3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195110 (US9212153, 169,Ex. 131) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cc(cs2)C#CC)CC1 Show InChI InChI=1S/C27H31N3O2S/c1-5-6-18-13-23(33-16-18)19-7-8-20-15-26(11-9-21(32-4)10-12-26)27(22(20)14-19)24(31)30(17(2)3)25(28)29-27/h7-8,13-14,16-17,21H,9-12,15H2,1-4H3,(H2,28,29)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	20.3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195111 (US10336717, Compound 171 | US9212153, 170,Ex. 132) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2nc(Br)cs2)CC1 Show InChI InChI=1S/C23H27BrN4O2S/c1-13(2)28-20(29)23(27-21(28)25)17-10-14(19-26-18(24)12-31-19)4-5-15(17)11-22(23)8-6-16(30-3)7-9-22/h4-5,10,12-13,16H,6-9,11H2,1-3H3,(H2,25,27)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	89.7	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195112 (US9212153, 171,Ex. 133) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2nc(cs2)C#CC)CC1 Show InChI InChI=1S/C26H30N4O2S/c1-5-6-19-15-33-22(28-19)17-7-8-18-14-25(11-9-20(32-4)10-12-25)26(21(18)13-17)23(31)30(16(2)3)24(27)29-26/h7-8,13,15-16,20H,9-12,14H2,1-4H3,(H2,27,29)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	55.8	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195113 (US9212153, 172,Ex. 134) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(c2)C#CC)CC1 Show InChI InChI=1S/C26H28N4O2/c1-4-5-17-12-20(16-28-15-17)18-6-7-19-14-25(10-8-21(32-3)9-11-25)26(22(19)13-18)23(31)30(2)24(27)29-26/h6-7,12-13,15-16,21H,8-11,14H2,1-3H3,(H2,27,29)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	7.30	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195114 (US9212153, 173,Ex. 135) Show SMILES COC1CCC2(Cc3ccc(OCC4CC4)cc3C22N=C(N)N(C(C)C)C2=O)CC1 Show InChI InChI=1S/C24H33N3O3/c1-15(2)27-21(28)24(26-22(27)25)20-12-19(30-14-16-4-5-16)7-6-17(20)13-23(24)10-8-18(29-3)9-11-23/h6-7,12,15-16,18H,4-5,8-11,13-14H2,1-3H3,(H2,25,26)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	16.7	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195115 (US9212153, 174,Ex. 136) Show SMILES COC1CCC2(Cc3ccc(OCC4CC4)cc3[C@]22N=C(N)N(C(C)C)C2=O)CC1 Show InChI InChI=1S/C24H33N3O3/c1-15(2)27-21(28)24(26-22(27)25)20-12-19(30-14-16-4-5-16)7-6-17(20)13-23(24)10-8-18(29-3)9-11-23/h6-7,12,15-16,18H,4-5,8-11,13-14H2,1-3H3,(H2,25,26)/t18?,23?,24-/m1/s1	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	23.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195514 (US9212153, 175,Ex. 136) Show SMILES COC1CCC2(Cc3ccc(OCC4CC4)cc3[C@@]22N=C(N)N(C(C)C)C2=O)CC1 Show InChI InChI=1S/C24H33N3O3/c1-15(2)27-21(28)24(26-22(27)25)20-12-19(30-14-16-4-5-16)7-6-17(20)13-23(24)10-8-18(29-3)9-11-23/h6-7,12,15-16,18H,4-5,8-11,13-14H2,1-3H3,(H2,25,26)/t18?,23?,24-/m0/s1	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	851	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195117 (US10336717, Compound 177 | US9212153, 177,Ex. 138) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(Cl)c2)CC1 Show InChI InChI=1S/C24H26ClN3O2/c1-28-21(29)24(27-22(28)26)20-13-16(15-4-3-5-18(25)12-15)6-7-17(20)14-23(24)10-8-19(30-2)9-11-23/h3-7,12-13,19H,8-11,14H2,1-2H3,(H2,26,27)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195130 (US10336717, Compound 190 | US9212153, 190,Ex. 151) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2ccnc(OC)c2)CC1 Show InChI InChI=1S/C24H28N4O3/c1-28-21(29)24(27-22(28)25)19-12-15(16-8-11-26-20(13-16)31-3)4-5-17(19)14-23(24)9-6-18(30-2)7-10-23/h4-5,8,11-13,18H,6-7,9-10,14H2,1-3H3,(H2,25,27)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	10.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195509 (US9212153, 198,Ex. 159) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#C)CC1 Show InChI InChI=1S/C20H23N3O2/c1-4-13-5-6-14-12-19(9-7-15(25-3)8-10-19)20(16(14)11-13)17(24)23(2)18(21)22-20/h1,5-6,11,15H,7-10,12H2,2-3H3,(H2,21,22)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	9.90	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195138 (US10336717, Compound 199 | US9212153, 199,Ex. 159) Show SMILES COC1CCC2(Cc3ccc(C=C)cc3C22N=C(N)N(C)C2=O)CC1 Show InChI InChI=1S/C20H25N3O2/c1-4-13-5-6-14-12-19(9-7-15(25-3)8-10-19)20(16(14)11-13)17(24)23(2)18(21)22-20/h4-6,11,15H,1,7-10,12H2,2-3H3,(H2,21,22)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	111	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195493 (US9212153, 200,Ex. 160) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C2=CCN(C)C(=O)C2)CC1 Show InChI InChI=1S/C24H30N4O3/c1-27-11-8-16(13-20(27)29)15-4-5-17-14-23(9-6-18(31-3)7-10-23)24(19(17)12-15)21(30)28(2)22(25)26-24/h4-5,8,12,18H,6-7,9-11,13-14H2,1-3H3,(H2,25,26)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	269	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195139 (US9212153, 201,Ex. 161) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2ccn(C3CC3)c(=O)c2)CC1 Show InChI InChI=1S/C26H30N4O3/c1-29-23(32)26(28-24(29)27)21-13-16(17-9-12-30(19-5-6-19)22(31)14-17)3-4-18(21)15-25(26)10-7-20(33-2)8-11-25/h3-4,9,12-14,19-20H,5-8,10-11,15H2,1-2H3,(H2,27,28)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	188	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195140 (US9212153, 202,Ex. 162) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cnn(C)c(=O)c2)CC1 Show InChI InChI=1S/C23H27N5O3/c1-27-20(30)23(26-21(27)24)18-10-14(16-11-19(29)28(2)25-13-16)4-5-15(18)12-22(23)8-6-17(31-3)7-9-22/h4-5,10-11,13,17H,6-9,12H2,1-3H3,(H2,24,26)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	32.3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195141 (US9212153, 203,Ex. 163) Show SMILES COC1CCC2(Cc3ccc(F)cc3C22N=C(N)N(C)C2=O)CC1 Show InChI InChI=1S/C18H22FN3O2/c1-22-15(23)18(21-16(22)20)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17/h3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	79.8	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195142 (US9212153, 204,Ex. 164) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C(=O)OC)CC1 Show InChI InChI=1S/C20H25N3O4/c1-23-17(25)20(22-18(23)21)15-10-12(16(24)27-3)4-5-13(15)11-19(20)8-6-14(26-2)7-9-19/h4-5,10,14H,6-9,11H2,1-3H3,(H2,21,22)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	30.3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195144 (US10336717, Compound 206 | US9212153, 206,Ex. 166) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(c2)S(C)(=O)=O)CC1 Show InChI InChI=1S/C25H29N3O4S/c1-28-22(29)25(27-23(28)26)21-14-17(16-5-4-6-20(13-16)33(3,30)31)7-8-18(21)15-24(25)11-9-19(32-2)10-12-24/h4-8,13-14,19H,9-12,15H2,1-3H3,(H2,26,27)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	40.8	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195492 (US9212153, 207,Ex. 167) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cnc(C)s2)CC1 Show InChI InChI=1S/C22H26N4O2S/c1-13-24-12-18(29-13)14-4-5-15-11-21(8-6-16(28-3)7-9-21)22(17(15)10-14)19(27)26(2)20(23)25-22/h4-5,10,12,16H,6-9,11H2,1-3H3,(H2,23,25)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	9.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195145 (US9212153, 208,Ex. 168) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cnc(s2)C2CC2)CC1 Show InChI InChI=1S/C24H28N4O2S/c1-28-21(29)24(27-22(28)25)18-11-15(19-13-26-20(31-19)14-3-4-14)5-6-16(18)12-23(24)9-7-17(30-2)8-10-23/h5-6,11,13-14,17H,3-4,7-10,12H2,1-2H3,(H2,25,27)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	39.9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair

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