Compile Data Set for Download or QSAR

Found 549 hits of ic50 for UniProtKB: P56817   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195118 (US10336717, Compound 178 | US9212153, 178,Ex. 139) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2ccc(F)c(Cl)c2)CC1 |t:16,(9.19,-7.16,;8.45,-8.44,;6.97,-8.44,;6.24,-7.16,;4.76,-7.16,;4.02,-8.44,;3.11,-9.68,;1.65,-9.21,;.31,-9.98,;-1.02,-9.21,;-1.02,-7.67,;.31,-6.9,;1.65,-7.67,;3.11,-7.19,;1.86,-6.29,;2.34,-4.82,;1.57,-3.49,;3.88,-4.82,;4.65,-3.49,;4.36,-6.29,;5.69,-7.06,;-2.35,-6.9,;-3.69,-7.67,;-5.02,-6.9,;-5.02,-5.36,;-6.36,-4.59,;-3.69,-4.59,;-3.69,-3.05,;-2.35,-5.36,;4.76,-9.72,;6.23,-9.72,)| Show InChI InChI=1S/C24H25ClFN3O2/c1-29-21(30)24(28-22(29)27)18-11-14(15-5-6-20(26)19(25)12-15)3-4-16(18)13-23(24)9-7-17(31-2)8-10-23/h3-6,11-12,17H,7-10,13H2,1-2H3,(H2,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195133 (US10336717, Compound 193 | US9212153, 193,Ex. 154) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(Cl)cc(c2)C#N)CC1 |t:16| Show InChI InChI=1S/C25H25ClN4O2/c1-30-22(31)25(29-23(30)28)21-12-16(18-9-15(14-27)10-19(26)11-18)3-4-17(21)13-24(25)7-5-20(32-2)6-8-24/h3-4,9-12,20H,5-8,13H2,1-2H3,(H2,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195132 (US10336717, Compound 192 | US9212153, 192,Ex. 153) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(F)cc(c2)C#N)CC1 |t:16| Show InChI InChI=1S/C25H25FN4O2/c1-30-22(31)25(29-23(30)28)21-12-16(18-9-15(14-27)10-19(26)11-18)3-4-17(21)13-24(25)7-5-20(32-2)6-8-24/h3-4,9-12,20H,5-8,13H2,1-2H3,(H2,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.960	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195123 (US10336717, Compound 183 | US9212153, 183,Ex. 144) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(F)cc(F)c2)CC1 |t:16| Show InChI InChI=1S/C24H25F2N3O2/c1-29-21(30)24(28-22(29)27)20-11-14(16-9-17(25)12-18(26)10-16)3-4-15(20)13-23(24)7-5-19(31-2)6-8-23/h3-4,9-12,19H,5-8,13H2,1-2H3,(H2,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195120 (US9212153, 180,Ex. 141) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(cc(c2)[N+]#[C-])C#N)CC1 |t:16,(9.71,-7.19,;8.93,-8.51,;7.39,-8.5,;6.63,-7.17,;5.09,-7.16,;4.31,-8.48,;3.41,-7.23,;1.95,-7.7,;.62,-6.92,;-.72,-7.68,;-.73,-9.22,;.6,-10,;1.94,-9.24,;3.4,-9.72,;2.48,-10.96,;3.38,-12.22,;2.9,-13.68,;4.85,-11.75,;6.09,-12.66,;4.86,-10.21,;6.11,-9.31,;-2.07,-9.98,;-3.4,-9.2,;-4.74,-9.96,;-4.75,-11.5,;-3.42,-12.28,;-2.08,-11.52,;-3.43,-13.82,;-3.44,-15.36,;-6.07,-9.18,;-7.39,-8.41,;5.13,-9.61,;6.61,-9.83,)| Show InChI InChI=1S/C26H25N5O2/c1-29-20-11-16(15-27)10-19(12-20)17-4-5-18-14-25(8-6-21(33-3)7-9-25)26(22(18)13-17)23(32)31(2)24(28)30-26/h4-5,10-13,21H,6-9,14H2,2-3H3,(H2,28,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195379 (US10336717, Compound 463 | US9212153, 463,Ex. 397) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)-c1cc(F)cc(Cl)c1 |c:3| Show InChI InChI=1S/C25H22ClFN4O2/c1-13-19-12-24(6-5-21(19)30-33-13)11-15-4-3-14(16-7-17(26)10-18(27)8-16)9-20(15)25(24)22(32)31(2)23(28)29-25/h3-4,7-10H,5-6,11-12H2,1-2H3,(H2,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195378 (US10336717, Compound 462 | US9212153, 462,Ex. 396 ...) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)-c1cccc(c1)C#N |c:3| Show InChI InChI=1S/C26H23N5O2/c1-15-20-13-25(9-8-22(20)30-33-15)12-19-7-6-18(17-5-3-4-16(10-17)14-27)11-21(19)26(25)23(32)31(2)24(28)29-26/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195316 (US9212153, 394,Ex. 335) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccnc1 |c:3| Show InChI InChI=1S/C27H26N4O/c1-31-24(32)27(30-25(31)28)23-15-20(22-7-4-14-29-17-22)8-9-21(23)16-26(27)12-10-18-5-2-3-6-19(18)11-13-26/h2-9,14-15,17H,10-13,16H2,1H3,(H2,28,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195378 (US10336717, Compound 462 | US9212153, 462,Ex. 396 ...) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)-c1cccc(c1)C#N |c:3| Show InChI InChI=1S/C26H23N5O2/c1-15-20-13-25(9-8-22(20)30-33-15)12-19-7-6-18(17-5-3-4-16(10-17)14-27)11-21(19)26(25)23(32)31(2)24(28)29-26/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [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 |t:16| 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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195521 (US9212153, 334,Ex. 282) Show SMILES COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@@H]3CCCO3)C2=O)C#CC2CC2)CC1 |r,wU:19.20,wD:13.15,t:16,(5.04,19.3,;3.5,19.3,;2.73,20.63,;1.4,19.86,;.3,21,;-1.19,21.32,;-2.1,20.07,;-3.56,20.55,;-4.9,19.78,;-6.23,20.55,;-6.23,22.09,;-4.9,22.86,;-3.56,22.09,;-2.1,22.56,;-3,23.81,;-2.1,25.05,;-2.5,26.54,;-.63,24.58,;.7,25.35,;2.03,24.58,;2.03,23.04,;3.5,22.56,;4.4,23.81,;3.5,25.05,;-.63,23.04,;.85,22.42,;-7.56,22.86,;-8.9,23.63,;-10.23,24.4,;-11.77,24.4,;-11,25.73,;.14,22.09,;1.24,21,)| Show InChI InChI=1S/C27H33N3O3/c1-32-21-10-12-26(13-11-21)16-20-9-8-19(7-6-18-4-5-18)15-23(20)27(26)24(31)30(25(28)29-27)17-22-3-2-14-33-22/h8-9,15,18,21-22H,2-5,10-14,16-17H2,1H3,(H2,28,29)/t21?,22-,26?,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195128 (US10336717, Compound 188 | US9212153, 188,Ex. 149) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(F)c2)CC1 |t:16,(9.98,-8.72,;8.65,-9.49,;7.31,-8.72,;6.22,-9.81,;4.88,-9.05,;3.34,-9.05,;2.44,-10.29,;.97,-9.82,;-.36,-10.59,;-1.69,-9.82,;-1.69,-8.28,;-.36,-7.51,;.97,-8.28,;2.44,-7.8,;1.19,-6.9,;1.67,-5.43,;.9,-4.1,;3.21,-5.43,;3.98,-4.1,;3.69,-6.9,;5.02,-7.67,;-3.03,-7.51,;-3.03,-5.97,;-4.36,-5.2,;-5.69,-5.97,;-5.69,-7.51,;-7.03,-8.28,;-4.36,-8.28,;4.43,-7.96,;5.77,-8.72,)| Show InChI InChI=1S/C23H25FN4O2/c1-28-20(29)23(27-21(28)25)19-10-14(16-9-17(24)13-26-12-16)3-4-15(19)11-22(23)7-5-18(30-2)6-8-22/h3-4,9-10,12-13,18H,5-8,11H2,1-2H3,(H2,25,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.90	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195093 (US10336717, Compound 142 | US9212153, 142,Ex. 107) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)C#CC2CC2)CC1 |t:16,(6.47,-3.09,;5.14,-3.86,;3.8,-3.09,;2.72,-4.18,;1.38,-3.41,;-.16,-3.41,;-1.07,-4.66,;-2.53,-4.18,;-3.87,-4.95,;-5.2,-4.18,;-5.2,-2.64,;-3.87,-1.87,;-2.53,-2.64,;-1.07,-2.17,;-1.97,-.92,;-1.07,.32,;-1.47,1.81,;.4,-.15,;1.49,.94,;2.97,.54,;3.37,-.95,;4.86,-1.35,;5.95,-.26,;5.55,1.23,;4.06,1.63,;.4,-1.69,;1.88,-2.09,;-6.53,-1.87,;-7.87,-1.1,;-9.2,-.33,;-10.74,-.33,;-9.97,1,;.93,-2.33,;2.26,-3.09,)| 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)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195519 (US10336717, Compound 246 | US9212153, 245,Ex. 199) Show SMILES COC1CCC2(Cc3ccc(OCC4CC4)cc3[C@]22N=C(N)N(C)C2=O)CC1 |r,wD:18.21,t:22,(5.61,-4.4,;4.12,-4.8,;3.03,-3.71,;1.69,-4.48,;.62,-3.37,;-.88,-2.99,;-1.78,-4.24,;-3.25,-3.76,;-4.58,-4.53,;-5.92,-3.76,;-5.92,-2.22,;-7.25,-1.45,;-8.58,-2.22,;-9.92,-1.45,;-10.69,-.12,;-11.46,-1.45,;-4.58,-1.45,;-3.25,-2.22,;-1.78,-1.75,;-2.69,-.5,;-1.78,.74,;-2.18,2.23,;-.32,.27,;1.02,1.04,;-.32,-1.27,;1.02,-2.04,;.46,-2.22,;1.53,-3.33,)| Show InChI InChI=1S/C22H29N3O3/c1-25-19(26)22(24-20(25)23)18-11-17(28-13-14-3-4-14)6-5-15(18)12-21(22)9-7-16(27-2)8-10-21/h5-6,11,14,16H,3-4,7-10,12-13H2,1-2H3,(H2,23,24)/t16?,21?,22-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM113298 (US10336717, Compound 76 | US8633212, 76 | US921215...) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC2CC2)CC1 |t:16,(8.4,-1.61,;7.47,-2.84,;5.94,-2.65,;4.45,-3.05,;3.67,-1.72,;2.33,-.97,;1.42,-2.21,;-.04,-1.74,;-1.37,-2.51,;-2.71,-1.74,;-2.71,-.2,;-1.37,.57,;-.04,-.2,;1.42,.28,;.18,1.18,;.65,2.65,;-.12,3.98,;2.19,2.65,;2.96,3.98,;2.67,1.18,;4,.41,;-4.04,.57,;-5.38,1.34,;-6.71,2.11,;-7.48,3.45,;-8.25,2.11,;3.82,-.57,;4.59,-1.9,)| Show InChI InChI=1S/C23H27N3O2/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,3-4,9-12,14H2,1-2H3,(H2,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195501 (US9212153, 147,Ex. 111) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC2CCCC2)CC1 |t:16,(5.64,-13.28,;4.3,-14.05,;2.97,-13.28,;1.88,-14.37,;.54,-13.61,;-1,-13.61,;-1.9,-14.85,;-3.37,-14.38,;-4.7,-15.15,;-6.03,-14.38,;-6.03,-12.84,;-4.7,-12.07,;-3.37,-12.84,;-1.9,-12.36,;-3.15,-11.45,;-2.67,-9.99,;-3.76,-8.9,;-1.13,-9.99,;-.36,-8.66,;-.66,-11.45,;.68,-12.22,;-7.37,-12.07,;-8.7,-11.3,;-10.03,-10.53,;-9.95,-8.99,;-11.39,-8.44,;-12.36,-9.63,;-11.52,-10.92,;.09,-12.52,;1.43,-13.28,)| Show InChI InChI=1S/C25H31N3O2/c1-28-22(29)25(27-23(28)26)21-15-18(8-7-17-5-3-4-6-17)9-10-19(21)16-24(25)13-11-20(30-2)12-14-24/h9-10,15,17,20H,3-6,11-14,16H2,1-2H3,(H2,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195522 (US9212153, 335,Ex. 282) Show SMILES COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@H]3CCCO3)C2=O)C#CC2CC2)CC1 |r,wD:13.15,19.20,t:16,(5.04,19.3,;3.5,19.3,;2.73,20.63,;1.4,19.86,;.3,21,;-1.19,21.32,;-2.1,20.07,;-3.56,20.55,;-4.9,19.78,;-6.23,20.55,;-6.23,22.09,;-4.9,22.86,;-3.56,22.09,;-2.1,22.56,;-3,23.81,;-2.1,25.05,;-2.5,26.54,;-.63,24.58,;.7,25.35,;2.03,24.58,;2.03,23.04,;3.5,22.56,;4.4,23.81,;3.5,25.05,;-.63,23.04,;.85,22.42,;-7.56,22.86,;-8.9,23.63,;-10.23,24.4,;-11.77,24.4,;-11,25.73,;.14,22.09,;1.24,21,)| Show InChI InChI=1S/C27H33N3O3/c1-32-21-10-12-26(13-11-21)16-20-9-8-19(7-6-18-4-5-18)15-23(20)27(26)24(31)30(25(28)29-27)17-22-3-2-14-33-22/h8-9,15,18,21-22H,2-5,10-14,16-17H2,1H3,(H2,28,29)/t21?,22-,26?,27-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195392 (US10336717, Compound 478 | US9212153, 478,Ex. 409) Show SMILES COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C)C2=O)C#CC2CC2)CC1 |r,wD:13.15,t:16,(9.57,-18.81,;8.23,-18.06,;8.2,-16.52,;6.71,-16.92,;5.94,-15.59,;4.59,-14.85,;3.69,-16.09,;2.22,-15.62,;.89,-16.39,;-.45,-15.62,;-.45,-14.08,;.89,-13.31,;2.22,-14.08,;3.69,-13.6,;2.44,-12.69,;2.92,-11.23,;2.15,-9.9,;4.46,-11.23,;5.23,-9.9,;4.93,-12.69,;6.27,-13.46,;-1.78,-13.31,;-3.11,-12.54,;-4.45,-11.77,;-5.22,-10.43,;-5.99,-11.77,;6.08,-14.45,;6.86,-15.78,)| Show InChI InChI=1S/C23H27N3O2/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,3-4,9-12,14H2,1-2H3,(H2,24,25)/t18?,22?,23-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195506 (US10336717, Compound 99 | US9212153, 99,Ex. 65) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCC(CC1)OC(F)F)C#CC1CC1 |c:4,(11.7,-9.34,;11.08,-10.74,;11.85,-12.08,;10.82,-13.22,;9.41,-12.59,;9.57,-11.06,;8.43,-10.03,;9.79,-14.37,;8.25,-14.37,;7.48,-15.7,;8.25,-17.03,;9.79,-17.03,;10.56,-15.7,;12.06,-15.38,;12.22,-13.85,;13.7,-13.42,;15.19,-13.85,;15.96,-12.51,;14.48,-12.94,;12.99,-12.51,;17.3,-13.28,;17.3,-14.44,;18.3,-15.02,;16.21,-15.53,;5.94,-15.7,;4.4,-15.7,;2.86,-15.7,;1.52,-14.93,;1.52,-16.47,)| Show InChI InChI=1S/C22H25F2N3O2/c1-27-20(25)26-22(29-27)18-12-15(5-4-14-2-3-14)6-7-16(18)13-21(22)10-8-17(9-11-21)28-19(23)24/h6-7,12,14,17,19H,2-3,8-11,13H2,1H3,(H2,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195403 (US10336717, Compound 522 | US9212153, 523,Ex. 420) Show SMILES CN1C(N)=N[C@@]2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)C#CC1CC1 |r,wD:15.16,5.4,18.24,c:3,(2.1,4.25,;1.33,2.92,;-.21,2.92,;-.98,4.25,;-.68,1.45,;.56,.55,;1.81,1.45,;3.14,2.22,;-.9,.07,;-2.24,.84,;-3.57,.07,;-3.57,-1.47,;-2.24,-2.24,;-.9,-1.47,;.56,-1.94,;1.47,-.7,;2.24,.63,;3.78,.63,;4.55,-.7,;3.78,-2.03,;2.24,-2.03,;6.05,-.7,;6.82,-2.03,;6.05,-3.37,;8.36,-2.03,;-4.9,.84,;-6.24,1.61,;-7.57,2.38,;-8.34,3.71,;-9.11,2.38,)| Show InChI InChI=1S/C23H25F2N3O2/c1-28-19(29)23(27-21(28)26)18-12-15(5-4-14-2-3-14)6-7-16(18)13-22(23)10-8-17(9-11-22)30-20(24)25/h6-7,12,14,17,20H,2-3,8-11,13H2,1H3,(H2,26,27)/t17-,22-,23-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195127 (US10336717, Compound 187 | US9212153, 187,Ex. 148) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(Cl)c2)CC1 |t:16,(9.99,-7.21,;8.5,-7.61,;7.41,-6.52,;6.08,-7.29,;4.99,-6.21,;3.49,-5.83,;2.59,-7.08,;1.12,-6.6,;-.21,-7.37,;-1.55,-6.6,;-1.55,-5.06,;-.21,-4.29,;1.12,-5.06,;2.59,-4.59,;1.68,-3.34,;2.59,-2.09,;1.82,-.76,;4.05,-2.57,;5.38,-1.8,;4.05,-4.11,;5.59,-4.11,;-2.88,-4.29,;-2.88,-2.75,;-4.21,-1.98,;-5.55,-2.75,;-5.55,-4.29,;-6.88,-5.06,;-4.21,-5.06,;4.83,-5.06,;5.92,-6.21,)| Show InChI InChI=1S/C23H25ClN4O2/c1-28-20(29)23(27-21(28)25)19-10-14(16-9-17(24)13-26-12-16)3-4-15(19)11-22(23)7-5-18(30-2)6-8-22/h3-4,9-10,12-13,18H,5-8,11H2,1-2H3,(H2,25,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.60	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195119 (US10336717, Compound 179 | US9212153, 179,Ex. 140) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2ccc(F)c(c2)C#N)CC1 |t:16| Show InChI InChI=1S/C25H25FN4O2/c1-30-22(31)25(29-23(30)28)20-12-16(15-5-6-21(26)18(11-15)14-27)3-4-17(20)13-24(25)9-7-19(32-2)8-10-24/h3-6,11-12,19H,7-10,13H2,1-2H3,(H2,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.60	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195418 (US10336717, Compound 1 | US9212153, 1) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cc(F)cc(Cl)c2)CC1 |c:20| Show InChI InChI=1S/C23H25ClFN3O2/c1-28-21(26)27-23(30-28)20-11-14(16-9-17(24)12-18(25)10-16)3-4-15(20)13-22(23)7-5-19(29-2)6-8-22/h3-4,9-12,19H,5-8,13H2,1-2H3,(H2,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.60	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195125 (US10336717, Compound 185 | US9212153, 185,Ex. 146) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(c2)C(F)(F)F)CC1 |t:16,(10.04,-6.62,;8.71,-7.39,;7.37,-6.62,;6.29,-7.71,;4.95,-6.94,;3.41,-6.94,;2.5,-8.19,;1.04,-7.71,;-.3,-8.48,;-1.63,-7.71,;-1.63,-6.17,;-.3,-5.4,;1.04,-6.17,;2.5,-5.7,;1.6,-4.45,;2.5,-3.21,;1.73,-1.87,;3.97,-3.68,;5.3,-2.91,;3.97,-5.22,;5.51,-5.22,;-2.96,-5.4,;-2.96,-3.86,;-4.3,-3.09,;-5.63,-3.86,;-5.63,-5.4,;-4.3,-6.17,;-6.96,-6.17,;-8.3,-5.4,;-8.05,-7.26,;-6.57,-7.66,;4.5,-5.86,;5.84,-6.62,)| Show InChI InChI=1S/C24H25F3N4O2/c1-31-20(32)23(30-21(31)28)19-10-14(16-9-17(13-29-12-16)24(25,26)27)3-4-15(19)11-22(23)7-5-18(33-2)6-8-22/h3-4,9-10,12-13,18H,5-8,11H2,1-2H3,(H2,28,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.80	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195383 (US9212153, 467,Ex. 401) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)C#CC1CC1 |c:3| Show InChI InChI=1S/C24H24N4O2/c1-14-18-13-23(10-9-20(18)27-30-14)12-17-8-7-16(6-5-15-3-4-15)11-19(17)24(23)21(29)28(2)22(25)26-24/h7-8,11,15H,3-4,9-10,12-13H2,1-2H3,(H2,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.80	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195129 (US10336717, Compound 189 | US9212153, 189,Ex. 150) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccnc2F)CC1 |t:16,(9.99,-7.28,;8.5,-7.68,;7.41,-6.59,;6.08,-7.36,;4.99,-6.27,;3.49,-5.9,;3.02,-7.37,;1.48,-7.37,;.45,-8.51,;-1.06,-8.19,;-1.54,-6.73,;-.51,-5.58,;1,-5.9,;2.25,-5,;1,-4.09,;1.48,-2.63,;.71,-1.29,;3.02,-2.63,;3.79,-1.29,;3.49,-4.09,;5.03,-4.09,;-2.87,-5.96,;-4.2,-6.73,;-5.54,-5.96,;-5.54,-4.42,;-4.2,-3.65,;-2.87,-4.42,;-1.54,-3.65,;4.83,-5.13,;5.92,-6.27,)| Show InChI InChI=1S/C23H25FN4O2/c1-28-20(29)23(27-21(28)25)18-12-14(17-4-3-11-26-19(17)24)5-6-15(18)13-22(23)9-7-16(30-2)8-10-22/h3-6,11-12,16H,7-10,13H2,1-2H3,(H2,25,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.90	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195099 (US9212153, 150 & 151,Ex. 114) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(O)CC1)C#CC1CC1 |c:3,(3.56,3.24,;2.79,1.91,;1.25,1.91,;.48,3.24,;.77,.45,;2.02,-.46,;3.26,.45,;4.59,-.32,;.55,-.93,;-.78,-.16,;-2.12,-.93,;-2.12,-2.47,;-.78,-3.24,;.55,-2.47,;2.02,-2.95,;2.92,-1.7,;4.46,-1.7,;5.8,-2.47,;6.89,-1.38,;7.66,-.04,;5.35,-1.38,;4.01,-.62,;-3.45,-.16,;-4.78,.61,;-6.12,1.38,;-6.89,2.71,;-7.66,1.38,)| Show InChI InChI=1S/C22H25N3O2/c1-25-19(27)22(24-20(25)23)18-12-15(5-4-14-2-3-14)6-7-16(18)13-21(22)10-8-17(26)9-11-21/h6-7,12,14,17,26H,2-3,8-11,13H2,1H3,(H2,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195124 (US9212153, 184,Ex. 145) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccnc2)CC1 |t:16| Show InChI InChI=1S/C23H26N4O2/c1-27-20(28)23(26-21(27)24)19-12-15(17-4-3-11-25-14-17)5-6-16(19)13-22(23)9-7-18(29-2)8-10-22/h3-6,11-12,14,18H,7-10,13H2,1-2H3,(H2,24,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.30	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195529 (US10336717, Compound 397 | US9212153, 397,Ex. 336) Show SMILES CN1C(N)=N[C@@]2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccnc1F |r,c:3| Show InChI InChI=1S/C27H25FN4O/c1-32-24(33)27(31-25(32)29)22-15-19(21-7-4-14-30-23(21)28)8-9-20(22)16-26(27)12-10-17-5-2-3-6-18(17)11-13-26/h2-9,14-15H,10-13,16H2,1H3,(H2,29,31)/t27-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195419 (US10336717, Compound 2 | US9212153, 2) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |c:20| Show InChI InChI=1S/C24H25ClN4O2/c1-29-22(27)28-24(31-29)21-12-16(18-9-15(14-26)10-19(25)11-18)3-4-17(21)13-23(24)7-5-20(30-2)6-8-23/h3-4,9-12,20H,5-8,13H2,1-2H3,(H2,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.5	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195181 (US10336717, Compound 244 | US9212153, 244,Ex. 199) Show SMILES COC1CCC2(Cc3ccc(OCC4CC4)cc3C22N=C(N)N(C)C2=O)CC1 |t:22,(5.61,-4.4,;4.12,-4.8,;3.03,-3.71,;1.69,-4.48,;.62,-3.37,;-.88,-2.99,;-1.78,-4.24,;-3.25,-3.76,;-4.58,-4.53,;-5.92,-3.76,;-5.92,-2.22,;-7.25,-1.45,;-8.58,-2.22,;-9.92,-1.45,;-10.69,-.12,;-11.46,-1.45,;-4.58,-1.45,;-3.25,-2.22,;-1.78,-1.75,;-2.69,-.5,;-1.78,.74,;-2.18,2.23,;-.32,.27,;1.02,1.04,;-.32,-1.27,;1.02,-2.04,;.46,-2.22,;1.53,-3.33,)| Show InChI InChI=1S/C22H29N3O3/c1-25-19(26)22(24-20(25)23)18-11-17(28-13-14-3-4-14)6-5-15(18)12-21(22)9-7-16(27-2)8-10-21/h5-6,11,14,16H,3-4,7-10,12-13H2,1-2H3,(H2,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195293 (US9212153, 370,Ex. 313) Show SMILES COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CC3CCOC3)C2=O)CC1 |t:22,(5.45,-3.55,;3.87,-3.92,;2.75,-2.88,;1.66,-3.96,;.32,-3.2,;-1.22,-3.2,;-2.12,-4.45,;-3.59,-3.97,;-4.92,-4.74,;-6.26,-3.97,;-6.26,-2.43,;-7.59,-1.66,;-8.92,-2.43,;-10.26,-1.66,;-11.03,-.33,;-11.8,-1.66,;-4.92,-1.66,;-3.59,-2.43,;-2.12,-1.96,;-3.37,-1.05,;-2.89,.41,;-3.66,1.75,;-1.35,.41,;.29,1.67,;1.78,1.28,;2.25,-.19,;3.79,-.19,;4.27,1.28,;3.02,2.18,;-.88,-1.05,;.46,-1.82,;-.13,-2.11,;1.21,-2.88,)| Show InChI InChI=1S/C27H37N3O3/c1-32-22-8-11-26(12-9-22)15-21-7-6-19(5-4-18-2-3-18)14-23(21)27(26)24(31)30(25(28)29-27)16-20-10-13-33-17-20/h6-7,14,18,20,22H,2-5,8-13,15-17H2,1H3,(H2,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195061 (US10336717, Compound 115 | US9212153, 115,Ex. 81) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#CC(F)(F)F)CC1 |c:20,(4.78,1.49,;3.44,.72,;2.11,1.49,;1.02,.4,;-.32,1.16,;-1.86,1.16,;-2.76,-.08,;-4.23,.39,;-5.56,-.38,;-6.89,.39,;-6.89,1.93,;-5.56,2.7,;-4.23,1.93,;-2.76,2.41,;-1.3,2.88,;-1.3,4.42,;-.05,5.33,;-2.76,4.9,;-3.53,6.23,;-3.67,3.65,;-8.23,2.7,;-9.56,3.47,;-10.89,4.24,;-10.89,5.78,;-12.23,5.01,;-11.98,3.15,;-.77,2.25,;.57,1.49,)| Show InChI InChI=1S/C20H22F3N3O2/c1-26-17(24)25-20(28-26)16-11-13(5-10-19(21,22)23)3-4-14(16)12-18(20)8-6-15(27-2)7-9-18/h3-4,11,15H,6-9,12H2,1-2H3,(H2,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.70	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM113392 (US10336717, Compound 578 | US8633212, 578 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(Oc4ccccc4)cc3[C@]22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,20.23,2.1,t:24,(7.88,-3.1,;7.11,-1.77,;5.57,-1.77,;4.8,-.43,;3.26,-.43,;2.49,-1.77,;1.59,-3.01,;.12,-2.54,;-1.21,-3.31,;-2.55,-2.54,;-2.55,-1,;-3.88,-.23,;-5.21,-1,;-6.55,-.23,;-7.88,-1,;-7.88,-2.54,;-6.55,-3.31,;-5.21,-2.54,;-1.21,-.23,;.12,-1,;1.59,-.52,;.12,-.04,;.12,1.5,;-1.21,2.27,;1.59,1.97,;2.36,3.31,;2.49,.73,;4.03,.73,;3.26,-3.1,;4.8,-3.1,)| Show InChI InChI=1S/C24H27N3O3/c1-27-21(28)24(26-22(27)25)20-14-19(30-18-6-4-3-5-7-18)9-8-16(20)15-23(24)12-10-17(29-2)11-13-23/h3-9,14,17H,10-13,15H2,1-2H3,(H2,25,26)/t17-,23-,24-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195158 (US10336717, Compound 224 | US9212153, 221,Ex. 179) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CCC(C)C)CC1 |t:16,(10.17,-10.97,;8.84,-11.74,;7.51,-10.97,;6.17,-11.74,;5.08,-10.6,;3.58,-10.28,;2.68,-11.53,;1.21,-11.05,;-.12,-11.82,;-1.45,-11.05,;-1.45,-9.51,;-.12,-8.74,;1.21,-9.51,;2.68,-9.04,;1.77,-7.79,;2.68,-6.55,;1.91,-5.21,;4.14,-7.02,;5.48,-6.25,;4.14,-8.56,;5.68,-8.56,;-2.79,-8.74,;-4.12,-7.97,;-5.45,-7.2,;-6.79,-7.97,;-8.12,-7.2,;-6.79,-9.51,;4.92,-9.51,;6.01,-10.6,)| Show InChI InChI=1S/C24H31N3O2/c1-16(2)6-5-7-17-8-9-18-15-23(12-10-19(29-4)11-13-23)24(20(18)14-17)21(28)27(3)22(25)26-24/h8-9,14,16,19H,6,10-13,15H2,1-4H3,(H2,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195411 (US9212153, 541,Ex. 427) Show SMILES CCCNc1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C)C3=O)c2c1 |t:19,(-14.05,5.92,;-12.71,6.69,;-11.38,5.92,;-10.05,6.69,;-8.71,5.92,;-8.71,4.38,;-7.38,3.61,;-6.04,4.38,;-4.58,3.9,;-3.67,5.15,;-2.2,4.69,;-1.19,3.52,;.18,4.21,;-1.29,4.67,;-2.3,5.84,;1.27,3.12,;2.76,3.52,;-4.58,6.39,;-5.48,7.64,;-4.58,8.88,;-5.35,10.22,;-3.11,8.41,;-1.78,9.18,;-3.11,6.87,;-1.63,6.47,;-6.04,5.92,;-7.38,6.69,)| Show InChI InChI=1S/C21H30N4O2/c1-4-11-23-15-6-5-14-13-20(9-7-16(27-3)8-10-20)21(17(14)12-15)18(26)25(2)19(22)24-21/h5-6,12,16,23H,4,7-11,13H2,1-3H3,(H2,22,24)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195421 (US9212153, 4) Show SMILES COC1CCC2(Cc3ccc(cc3C22C=C(N)N(C)C2=O)-c2cccc(c2)C#N)CC1 |t:16| Show InChI InChI=1S/C26H27N3O2/c1-29-23(28)15-26(24(29)30)22-13-19(18-5-3-4-17(12-18)16-27)6-7-20(22)14-25(26)10-8-21(31-2)9-11-25/h3-7,12-13,15,21H,8-11,14,28H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195342 (US9212153, 425,Ex. 362) Show SMILES CN1C(N)NC2(C1=O)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1 Show InChI InChI=1S/C25H29N3O3/c1-28-22(29)25(27-23(28)26)20-14-19(30-15-16-6-7-16)8-9-21(20)31-24(25)12-10-17-4-2-3-5-18(17)11-13-24/h2-5,8-9,14,16,23,27H,6-7,10-13,15,26H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.10	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195409 (US10336717, Compound 480 | US9212153, 480,Ex. 424) Show SMILES COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C)C2=O)-c2cc(Cl)cc(Cl)c2)CC1 |r,wD:13.15,t:16,(7.94,-3.29,;6.45,-3.69,;5.36,-2.6,;4.03,-3.37,;2.95,-2.26,;1.45,-1.89,;.55,-3.14,;-.92,-2.66,;-2.25,-3.43,;-3.58,-2.66,;-3.58,-1.12,;-2.25,-.35,;-.92,-1.12,;.55,-.65,;-.7,.26,;-.22,1.72,;-.99,3.06,;1.32,1.72,;2.09,3.06,;1.79,.26,;3.13,-.51,;-4.92,-.35,;-6.25,-1.12,;-7.58,-.35,;-8.92,-1.12,;-7.58,1.19,;-6.25,1.96,;-6.25,3.5,;-4.92,1.19,;2.79,-1.12,;3.87,-2.23,)| Show InChI InChI=1S/C24H25Cl2N3O2/c1-29-21(30)24(28-22(29)27)20-11-14(16-9-17(25)12-18(26)10-16)3-4-15(20)13-23(24)7-5-19(31-2)6-8-23/h3-4,9-12,19H,5-8,13H2,1-2H3,(H2,27,28)/t19?,23?,24-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.20	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195240 (US9212153, 305,Ex. 254) Show SMILES COC1CCC2(Cc3ccc(cc3C22NC(N)N(Cc3nnc(C)o3)C2=O)C#CC2CC2)CC1 |(5.93,-10.93,;4.44,-11.33,;3.35,-10.24,;2.26,-11.33,;.92,-10.56,;-.62,-10.56,;-1.52,-11.81,;-2.99,-11.33,;-4.32,-12.1,;-5.65,-11.33,;-5.65,-9.79,;-4.32,-9.02,;-2.99,-9.79,;-1.52,-9.32,;-2.43,-8.07,;-1.52,-6.83,;-2.29,-5.49,;-.06,-7.3,;1.03,-6.21,;2.52,-6.61,;3,-8.08,;4.53,-8.08,;5.01,-6.61,;6.34,-5.84,;3.77,-5.71,;-.06,-8.84,;1.43,-9.24,;-6.99,-9.02,;-8.32,-8.25,;-9.65,-7.48,;-10.42,-6.15,;-11.19,-7.48,;.47,-9.48,;1.81,-10.24,)| Show InChI InChI=1S/C26H31N5O3/c1-16-29-30-22(34-16)15-31-23(32)26(28-24(31)27)21-13-18(6-5-17-3-4-17)7-8-19(21)14-25(26)11-9-20(33-2)10-12-25/h7-8,13,17,20,24,28H,3-4,9-12,14-15,27H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.30	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195422 (US10336717, Compound 5 | US9212153, 5) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(Cl)c2)CC1 |c:20| Show InChI InChI=1S/C23H26ClN3O2/c1-27-21(25)26-23(29-27)20-13-16(15-4-3-5-18(24)12-15)6-7-17(20)14-22(23)10-8-19(28-2)9-11-22/h3-7,12-13,19H,8-11,14H2,1-2H3,(H2,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.5	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195420 (US9212153, 3) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=C2)C#CC2CC2)CC1 |c:20,(8.56,-2.07,;7.07,-2.47,;5.98,-1.38,;4.9,-2.47,;3.56,-1.7,;2.02,-1.7,;1.11,-2.95,;-.35,-2.47,;-1.69,-3.24,;-3.02,-2.47,;-3.02,-.93,;-1.69,-.16,;-.35,-.93,;1.11,-.46,;2.36,.45,;1.88,1.91,;2.65,3.24,;.34,1.91,;-.43,3.24,;-.13,.45,;-4.35,-.16,;-5.69,.61,;-7.02,1.38,;-7.79,2.71,;-8.56,1.38,;3.11,-.62,;4.44,-1.38,)| Show InChI InChI=1S/C23H28N2O2/c1-25-21(24)15-23(27-25)20-13-17(6-5-16-3-4-16)7-8-18(20)14-22(23)11-9-19(26-2)10-12-22/h7-8,13,15-16,19H,3-4,9-12,14,24H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.5	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM113364 (US10336717, Compound 543 | US8633212, 543 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CC(=O)OC(C)C)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.63,-3.61,;6.86,-2.27,;5.32,-2.27,;4.55,-.94,;3.01,-.94,;2.24,-2.27,;1.33,-3.52,;-.13,-3.04,;-1.47,-3.81,;-2.8,-3.04,;-2.8,-1.5,;-1.47,-.73,;-.13,-1.5,;1.33,-1.03,;.08,-.12,;.56,1.34,;-.21,2.68,;2.1,1.34,;3.19,2.43,;4.68,2.03,;5.08,.55,;5.77,3.12,;7.25,2.72,;8.34,3.81,;7.65,1.24,;2.58,-.12,;4.12,-.12,;-4.14,-.73,;-5.47,.04,;-6.8,.81,;-7.57,2.14,;-8.34,.81,;3.01,-3.61,;4.55,-3.61,)| Show InChI InChI=1S/C27H33N3O4/c1-17(2)34-23(31)16-30-24(32)27(29-25(30)28)22-14-19(7-6-18-4-5-18)8-9-20(22)15-26(27)12-10-21(33-3)11-13-26/h8-9,14,17-18,21H,4-5,10-13,15-16H2,1-3H3,(H2,28,29)/t21-,26-,27?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [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 |t:16,(10.04,-5.86,;8.95,-6.95,;7.46,-6.55,;6.37,-7.64,;5.04,-6.88,;3.5,-6.88,;2.59,-8.13,;1.13,-7.65,;-.21,-8.42,;-1.54,-7.65,;-1.54,-6.11,;-.21,-5.34,;1.13,-6.11,;2.59,-5.63,;1.69,-4.39,;2.59,-3.14,;1.82,-1.81,;4.06,-3.62,;5.14,-2.53,;6.63,-2.93,;7.03,-4.42,;8.52,-4.81,;9.61,-3.73,;9.21,-2.24,;7.72,-1.84,;4.06,-5.16,;5.54,-5.56,;-2.87,-5.34,;-2.87,-3.7,;-4.3,-2.88,;-5.72,-3.7,;-5.72,-5.34,;-7.14,-6.16,;-4.3,-6.16,;4.59,-5.79,;5.92,-6.55,)| 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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195239 (US9212153, 304,Ex. 253) Show SMILES COC1CCC2(Cc3ccc(cc3C22NC(N)N(CCC(N)=O)C2=O)C#CC2CC2)CC1 |(5.32,-8.06,;3.78,-8.06,;3.01,-6.73,;1.53,-7.13,;.75,-5.8,;-.6,-5.05,;-1.5,-6.3,;-2.97,-5.82,;-4.3,-6.59,;-5.63,-5.82,;-5.63,-4.28,;-4.3,-3.51,;-2.97,-4.28,;-1.5,-3.8,;-2.41,-2.56,;-1.5,-1.31,;-2.27,.02,;-.04,-1.79,;1.05,-.7,;2.54,-1.1,;3.63,-.01,;5.12,-.41,;3.23,1.48,;-.04,-3.33,;1.3,-4.1,;-6.97,-3.51,;-8.3,-2.74,;-9.63,-1.97,;-10.4,-.64,;-11.17,-1.97,;.89,-4.65,;1.67,-5.98,)| Show InChI InChI=1S/C25H32N4O3/c1-32-19-8-11-24(12-9-19)15-18-7-6-17(5-4-16-2-3-16)14-20(18)25(24)22(31)29(23(27)28-25)13-10-21(26)30/h6-7,14,16,19,23,28H,2-3,8-13,15,27H2,1H3,(H2,26,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.70	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195045 (US9212153, 100,Ex. 66) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCC(CC1)OC(F)F)-c1cccc(c1)[N+]#[C-] |c:4,(12.41,-5.87,;11.78,-7.27,;12.55,-8.61,;11.52,-9.75,;10.11,-9.13,;10.28,-7.59,;9.13,-6.56,;10.49,-10.9,;8.95,-10.9,;8.18,-12.23,;8.95,-13.56,;10.49,-13.56,;11.26,-12.23,;12.77,-11.91,;12.93,-10.38,;14.41,-9.95,;15.9,-10.38,;16.67,-9.04,;15.19,-9.47,;13.7,-9.04,;18,-9.81,;19.34,-9.04,;20.67,-9.81,;19.34,-7.5,;6.64,-12.23,;5.87,-13.56,;4.33,-13.56,;3.56,-12.23,;4.48,-11.15,;5.87,-10.9,;3.8,-9.99,;3.13,-8.82,)| Show InChI InChI=1S/C24H24F2N4O2/c1-28-18-5-3-4-15(12-18)16-6-7-17-14-23(10-8-19(9-11-23)31-21(25)26)24(20(17)13-16)29-22(27)30(2)32-24/h3-7,12-13,19,21H,8-11,14H2,2H3,(H2,27,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.70	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195098 (US9212153, 149,Ex. 113) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(O)CC1)C#CC1CC1 |c:3| Show InChI InChI=1S/C22H25N3O2/c1-25-19(27)22(24-20(25)23)18-12-15(5-4-14-2-3-14)6-7-16(18)13-21(22)10-8-17(26)9-11-21/h6-7,12,14,17,26H,2-3,8-11,13H2,1H3,(H2,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.80	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [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 |r,wD:13.15,t:16,(10.04,-10.69,;8.56,-10.29,;8.16,-8.81,;6.67,-9.2,;5.89,-7.88,;4.55,-7.13,;3.64,-8.37,;2.18,-7.9,;.84,-8.67,;-.49,-7.9,;-.49,-6.36,;.84,-5.59,;2.18,-6.36,;3.64,-5.88,;2.74,-4.64,;3.64,-3.39,;2.87,-2.06,;5.11,-3.87,;6.44,-3.1,;7.77,-3.87,;6.44,-1.56,;5.11,-5.41,;6.44,-6.18,;-1.82,-5.59,;-3.16,-6.36,;-4.49,-5.59,;-4.49,-4.05,;-3.16,-3.28,;-1.82,-4.05,;-3.16,-1.74,;-1.82,-.97,;-4.49,-.97,;-1.82,-2.51,;6.04,-6.73,;6.81,-8.06,)| 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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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.; Boehringer Ingelheim International GmbH 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 [1-458] (Homo sapiens (Human))	BDBM195423 (US10336717, Compound 6 | US9212153, 6) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cc(Cl)cc(Cl)c2)CC1 |c:20| Show InChI InChI=1S/C23H25Cl2N3O2/c1-28-21(26)27-23(30-28)20-11-14(16-9-17(24)12-18(25)10-16)3-4-15(20)13-22(23)7-5-19(29-2)6-8-22/h3-4,9-12,19H,5-8,13H2,1-2H3,(H2,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.80	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-458] (Homo sapiens (Human))	BDBM195143 (US9212153, 205,Ex. 165) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC(F)(F)F)CC1 |t:16,(3.73,1.22,;2.4,.45,;1.07,1.22,;-.04,.15,;-1.36,.96,;-2.9,.96,;-3.8,-.29,;-5.27,.19,;-6.6,-.58,;-7.93,.19,;-7.93,1.73,;-6.6,2.5,;-5.27,1.73,;-3.8,2.21,;-4.71,3.45,;-3.8,4.7,;-4.57,6.03,;-2.34,4.22,;-1,4.99,;-2.34,2.68,;-.85,2.28,;-9.27,2.5,;-10.6,3.27,;-11.94,4.04,;-12.71,5.37,;-13.02,2.95,;-13.48,4.04,;-1.79,2.03,;-.47,1.22,)| Show InChI InChI=1S/C21H22F3N3O2/c1-27-17(28)21(26-18(27)25)16-11-13(5-10-20(22,23)24)3-4-14(16)12-19(21)8-6-15(29-2)7-9-19/h3-4,11,15H,6-9,12H2,1-2H3,(H2,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.90	n/a	n/a	n/a	n/a	4.5	25
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor 488...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair

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