Compile Data Set for Download or QSAR

Found 166 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
Isoform C of Beta-secretase 1 (BACE-I-457) (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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113223 (US8633212, 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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113224 (US8633212, 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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (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	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113226 (US8633212, 4) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(c2)C#N)CC1 |t:16| Show InChI InChI=1S/C25H26N4O2/c1-29-22(30)25(28-23(29)27)21-13-18(17-5-3-4-16(12-17)15-26)6-7-19(21)14-24(25)10-8-20(31-2)9-11-24/h3-7,12-13,20H,8-11,14H2,1-2H3,(H2,27,28)	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113227 (US8633212, 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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113225 (US10336717, Compound 3 | US8633212, 3) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#CC2CC2)CC1 |c:20,(8.43,-2.77,;6.89,-2.77,;6.12,-1.44,;5.03,-2.53,;3.69,-1.77,;2.15,-1.77,;1.25,-3.01,;-.22,-2.54,;-1.55,-3.31,;-2.89,-2.54,;-2.89,-1,;-1.55,-.23,;-.22,-1,;1.25,-.52,;2.15,.73,;1.25,1.97,;2.02,3.31,;-.22,1.5,;-1.55,2.27,;-.22,-.04,;-4.22,-.23,;-5.55,.54,;-6.89,1.31,;-7.66,2.65,;-8.43,1.31,;3.24,-.68,;4.58,-1.44,)| Show InChI InChI=1S/C22H27N3O2/c1-25-20(23)24-22(27-25)19-13-16(6-5-15-3-4-15)7-8-17(19)14-21(22)11-9-18(26-2)10-12-21/h7-8,13,15,18H,3-4,9-12,14H2,1-2H3,(H2,23,24)	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	4.5	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (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	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113228 (US8633212, 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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113352 (US10336717, Compound 524 | US8633212, 524 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CC(O)=O)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.98,-3.71,;7.21,-2.37,;5.67,-2.37,;4.9,-1.04,;3.36,-1.04,;2.59,-2.37,;1.69,-3.62,;.22,-3.14,;-1.11,-3.91,;-2.44,-3.14,;-2.44,-1.6,;-1.11,-.83,;.22,-1.6,;1.69,-1.13,;.44,-.22,;.92,1.24,;.15,2.58,;2.46,1.24,;3.23,2.58,;4.77,2.58,;5.54,3.91,;5.54,1.24,;2.93,-.22,;4.47,-.22,;-3.78,-.83,;-5.11,-.06,;-6.44,.71,;-7.21,2.04,;-7.98,.71,;3.36,-3.71,;4.9,-3.71,)| Show InChI InChI=1S/C24H27N3O4/c1-31-18-8-10-23(11-9-18)13-17-7-6-16(5-4-15-2-3-15)12-19(17)24(23)21(30)27(14-20(28)29)22(25)26-24/h6-7,12,15,18H,2-3,8-11,13-14H2,1H3,(H2,25,26)(H,28,29)/t18-,23-,24?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113251 (US10336717, Compound 29 | US8633212, 29 | US921215...) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(c1)C#N |c:3| 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 UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113230 (US8633212, 8) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cc(F)cc(c2)C#N)CC1 |c:20| Show InChI InChI=1S/C24H25FN4O2/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	5.90	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113229 (US8633212, 7) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cc(Cl)cc(OC)c2)CC1 |c:20| Show InChI InChI=1S/C24H28ClN3O3/c1-28-22(26)27-24(31-28)21-12-15(17-10-18(25)13-20(11-17)30-3)4-5-16(21)14-23(24)8-6-19(29-2)7-9-23/h4-5,10-13,19H,6-9,14H2,1-3H3,(H2,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.90	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113403 (US10336717, Compound 593 | US8633212, 593 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(Oc4cc(Cl)cc(Cl)c4)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:26,(8.55,-2.27,;7.78,-.93,;6.24,-.93,;5.47,.4,;3.93,.4,;3.16,-.93,;2.25,-2.18,;.79,-1.7,;-.55,-2.47,;-1.88,-1.7,;-1.88,-.16,;-3.21,.61,;-4.55,-.16,;-5.88,.61,;-7.21,-.16,;-8.55,.61,;-7.21,-1.7,;-5.88,-2.47,;-5.88,-4.01,;-4.55,-1.7,;-.55,.61,;.79,-.16,;2.25,.31,;1.01,1.22,;1.48,2.68,;.71,4.01,;3.02,2.68,;3.79,4.01,;3.5,1.22,;5.04,1.22,;3.93,-2.27,;5.47,-2.27,)| Show InChI InChI=1S/C24H25Cl2N3O3/c1-29-21(30)24(28-22(29)27)20-12-18(32-19-10-15(25)9-16(26)11-19)4-3-14(20)13-23(24)7-5-17(31-2)6-8-23/h3-4,9-12,17H,5-8,13H2,1-2H3,(H2,27,28)/t17-,23-,24?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113412 (US10336717, Compound 602 | US8633212, 602 | US9212...) Show SMILES COCCCOc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(CC(F)F)C3=O)c2c1 |r,wD:11.10,14.17,t:21,(-9.21,-1.88,;-7.88,-1.11,;-6.55,-1.88,;-5.21,-1.11,;-3.88,-1.88,;-2.55,-1.11,;-1.21,-1.88,;-1.21,-3.42,;.12,-4.19,;1.45,-3.42,;2.92,-3.89,;3.82,-2.65,;4.59,-1.31,;6.13,-1.31,;6.9,-2.65,;6.13,-3.98,;4.59,-3.98,;8.44,-2.65,;9.21,-3.98,;2.92,-1.4,;1.67,-.5,;2.15,.97,;1.38,2.3,;3.69,.97,;4.46,2.3,;5.95,2.7,;6.35,4.19,;7.04,1.61,;4.17,-.5,;5.71,-.5,;1.45,-1.88,;.12,-1.11,)| Show InChI InChI=1S/C23H31F2N3O4/c1-30-10-3-11-32-17-5-4-15-13-22(8-6-16(31-2)7-9-22)23(18(15)12-17)20(29)28(14-19(24)25)21(26)27-23/h4-5,12,16,19H,3,6-11,13-14H2,1-2H3,(H2,26,27)/t16-,22-,23?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.20	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113231 (US8633212, 9) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(OC(F)(F)F)c2)CC1 |c:20| Show InChI InChI=1S/C24H26F3N3O3/c1-30-21(28)29-23(33-30)20-13-16(15-4-3-5-19(12-15)32-24(25,26)27)6-7-17(20)14-22(23)10-8-18(31-2)9-11-22/h3-7,12-13,18H,8-11,14H2,1-2H3,(H2,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113402 (US8633212, 592 | US9212153, 592) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(Oc4cccc(c4)C#N)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:26,(9.21,-3.04,;8.44,-1.7,;6.9,-1.7,;6.13,-.37,;4.59,-.37,;3.82,-1.7,;2.92,-2.95,;1.45,-2.47,;.12,-3.24,;-1.21,-2.47,;-1.21,-.93,;-2.55,-.16,;-3.88,-.93,;-3.88,-2.47,;-5.21,-3.24,;-6.55,-2.47,;-6.55,-.93,;-5.21,-.16,;-7.88,-.16,;-9.21,.61,;.12,-.16,;1.45,-.93,;2.92,-.46,;1.67,.45,;2.15,1.91,;1.38,3.24,;3.69,1.91,;4.46,3.24,;4.17,.45,;5.71,.45,;4.59,-3.04,;6.13,-3.04,)| Show InChI InChI=1S/C25H26N4O3/c1-29-22(30)25(28-23(29)27)21-13-20(32-19-5-3-4-16(12-19)15-26)7-6-17(21)14-24(25)10-8-18(31-2)9-11-24/h3-7,12-13,18H,8-11,14H2,1-2H3,(H2,27,28)/t18-,24-,25?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113232 (US10336717, Compound 10 | US8633212, 10 | US921215...) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cc(Cl)cc(c1)C#N |c:4| Show InChI InChI=1S/C28H25ClN4O/c1-33-26(31)32-28(34-33)25-15-21(23-12-18(17-30)13-24(29)14-23)6-7-22(25)16-27(28)10-8-19-4-2-3-5-20(19)9-11-27/h2-7,12-15H,8-11,16H2,1H3,(H2,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7.40	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113233 (US10336717, Compound 11 | US8633212, 11) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(OC(F)(F)F)c2)CC1 |t:16,(7.97,-2.7,;6.48,-2.3,;4.99,-1.91,;3.5,-2.28,;2.4,-3.36,;1.07,-2.59,;.17,-3.84,;-1.3,-3.36,;-2.63,-4.13,;-3.97,-3.36,;-3.97,-1.82,;-2.63,-1.05,;-1.3,-1.82,;.17,-1.35,;-.74,-.1,;.17,1.15,;-.6,2.48,;1.63,.67,;2.96,1.44,;1.63,-.87,;3.17,-.87,;-5.3,-1.05,;-6.63,-1.82,;-7.97,-1.05,;-7.97,.49,;-6.63,1.26,;-6.63,2.8,;-5.09,2.8,;-4.32,4.13,;-4.32,1.46,;-3.55,2.8,;-5.3,.49,;2.56,-2.28,;3.66,-1.14,)| Show InChI InChI=1S/C25H26F3N3O3/c1-31-21(32)24(30-22(31)29)20-13-16(15-4-3-5-19(12-15)34-25(26,27)28)6-7-17(20)14-23(24)10-8-18(33-2)9-11-23/h3-7,12-13,18H,8-11,14H2,1-2H3,(H2,29,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7.80	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113234 (US8633212, 12) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2ccc(F)c(c2)C#N)CC1 |c:20| Show InChI InChI=1S/C24H25FN4O2/c1-29-22(27)28-24(31-29)20-12-16(15-5-6-21(25)18(11-15)14-26)3-4-17(20)13-23(24)9-7-19(30-2)8-10-23/h3-6,11-12,19H,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	7.90	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113346 (US10336717, Compound 514 | US8633212, 514 | US9212...) Show SMILES CCN1C(N)=NC2(C1=O)c1cc(CCC(C)C)ccc1C[C@@]21CC[C@@H](CC1)OC |r,wD:21.22,24.30,c:4,(4.93,2.6,;3.44,3,;2.36,1.91,;.82,1.91,;.05,3.24,;.34,.45,;1.59,-.46,;2.83,.45,;4.37,.45,;.12,-.93,;-1.21,-.16,;-2.55,-.93,;-3.88,-.16,;-5.21,-.93,;-6.55,-.16,;-7.88,-.93,;-6.55,1.38,;-2.55,-2.47,;-1.21,-3.24,;.12,-2.47,;1.59,-2.95,;2.49,-1.7,;3.26,-.37,;4.8,-.37,;5.57,-1.7,;4.8,-3.04,;3.26,-3.04,;7.11,-1.7,;7.88,-3.04,)| Show InChI InChI=1S/C24H35N3O2/c1-5-27-21(28)24(26-22(27)25)20-14-17(7-6-16(2)3)8-9-18(20)15-23(24)12-10-19(29-4)11-13-23/h8-9,14,16,19H,5-7,10-13,15H2,1-4H3,(H2,25,26)/t19-,23-,24?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113235 (US8633212, 13) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2ccc(F)c(Cl)c2)CC1 |c:20| Show InChI InChI=1S/C23H25ClFN3O2/c1-28-21(26)27-23(30-28)18-11-14(15-5-6-20(25)19(24)12-15)3-4-16(18)13-22(23)9-7-17(29-2)8-10-22/h3-6,11-12,17H,7-10,13H2,1-2H3,(H2,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.80	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113343 (US10336717, Compound 511 | US8633212, 511 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(CCC(C)C)cc3C22N=C(N)N(CC(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.98,;7.11,-2.65,;5.57,-2.65,;4.8,-1.31,;3.26,-1.31,;2.49,-2.65,;1.59,-3.89,;.12,-3.42,;-1.21,-4.19,;-2.55,-3.42,;-2.55,-1.88,;-3.88,-1.11,;-5.21,-1.88,;-6.55,-1.11,;-7.88,-1.88,;-6.55,.43,;-1.21,-1.11,;.12,-1.88,;1.59,-1.4,;.34,-.5,;.82,.97,;.05,2.3,;2.36,.97,;3.13,2.3,;4.61,2.7,;5.01,4.19,;5.7,1.61,;2.83,-.5,;4.37,-.5,;3.26,-3.98,;4.8,-3.98,)| Show InChI InChI=1S/C24H33F2N3O2/c1-15(2)4-5-16-6-7-17-13-23(10-8-18(31-3)9-11-23)24(19(17)12-16)21(30)29(14-20(25)26)22(27)28-24/h6-7,12,15,18,20H,4-5,8-11,13-14H2,1-3H3,(H2,27,28)/t18-,23-,24?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113345 (US10336717, Compound 513 | US8633212, 513 | US9212...) Show SMILES COCCN1C(N)=NC2(C1=O)c1cc(CCC(C)C)ccc1C[C@@]21CC[C@@H](CC1)OC |r,wD:23.24,26.32,c:6,(7.51,3.07,;6.02,3.47,;4.93,2.38,;3.44,2.78,;2.36,1.69,;.82,1.69,;.05,3.02,;.34,.22,;1.59,-.68,;2.83,.22,;4.37,.22,;.12,-1.16,;-1.21,-.39,;-2.55,-1.16,;-3.88,-.39,;-5.21,-1.16,;-6.55,-.39,;-7.88,-1.16,;-6.55,1.15,;-2.55,-2.7,;-1.21,-3.47,;.12,-2.7,;1.59,-3.17,;2.49,-1.93,;3.26,-.59,;4.8,-.59,;5.57,-1.93,;4.8,-3.26,;3.26,-3.26,;7.11,-1.93,;7.88,-3.26,)| Show InChI InChI=1S/C25H37N3O3/c1-17(2)5-6-18-7-8-19-16-24(11-9-20(31-4)10-12-24)25(21(19)15-18)22(29)28(13-14-30-3)23(26)27-25/h7-8,15,17,20H,5-6,9-14,16H2,1-4H3,(H2,26,27)/t20-,24-,25?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113366 (US10336717, Compound 545 | US8633212, 545 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(Cc3nnc(C)s3)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.74,-3.81,;6.97,-2.47,;5.43,-2.47,;4.66,-1.14,;3.12,-1.14,;2.35,-2.47,;1.44,-3.72,;-.02,-3.24,;-1.35,-4.01,;-2.69,-3.24,;-2.69,-1.7,;-1.35,-.93,;-.02,-1.7,;1.44,-1.23,;.2,-.32,;.67,1.14,;-.1,2.47,;2.21,1.14,;2.98,2.47,;4.52,2.47,;5.43,1.23,;6.89,1.7,;6.89,3.24,;8.23,4.01,;5.43,3.72,;2.69,-.32,;4.23,-.32,;-4.02,-.93,;-5.35,-.16,;-6.69,.61,;-7.46,1.94,;-8.23,.61,;3.12,-3.81,;4.66,-3.81,)| Show InChI InChI=1S/C26H29N5O2S/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/h7-8,13,17,20H,3-4,9-12,14-15H2,1-2H3,(H2,27,28)/t20-,25-,26?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.40	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113333 (US10336717, Compound 515 | US8633212, 501 | US8633...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(CCC(C)C)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-5.21,-.93,;-6.55,-.16,;-7.88,-.93,;-6.55,1.38,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;4.37,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C23H33N3O2/c1-15(2)5-6-16-7-8-17-14-22(11-9-18(28-4)10-12-22)23(19(17)13-16)20(27)26(3)21(24)25-23/h7-8,13,15,18H,5-6,9-12,14H2,1-4H3,(H2,24,25)/t18-,22-,23?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113363 (US10336717, Compound 542 | US8633212, 542 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CC(N)=O)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.98,-3.26,;7.21,-1.93,;5.67,-1.93,;4.9,-.59,;3.36,-.59,;2.59,-1.93,;1.69,-3.17,;.22,-2.7,;-1.11,-3.47,;-2.44,-2.7,;-2.44,-1.16,;-1.11,-.39,;.22,-1.16,;1.69,-.68,;.44,.22,;.92,1.69,;.15,3.02,;2.46,1.69,;3.55,2.78,;5.04,2.38,;6.12,3.47,;5.43,.89,;2.93,.22,;4.47,.22,;-3.78,-.39,;-5.11,.38,;-6.44,1.15,;-7.21,2.49,;-7.98,1.15,;3.36,-3.26,;4.9,-3.26,)| Show InChI InChI=1S/C24H28N4O3/c1-31-18-8-10-23(11-9-18)13-17-7-6-16(5-4-15-2-3-15)12-19(17)24(23)21(30)28(14-20(25)29)22(26)27-24/h6-7,12,15,18H,2-3,8-11,13-14H2,1H3,(H2,25,29)(H2,26,27)/t18-,23-,24?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113236 (US10336717, Compound 14 | US8633212, 14) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(F)cc(Cl)c2)CC1 |t:16,(8.63,-2.04,;7.15,-1.64,;5.66,-1.24,;4.17,-1.61,;3.07,-2.7,;1.74,-1.93,;.83,-3.17,;-.63,-2.7,;-1.97,-3.47,;-3.3,-2.7,;-3.3,-1.16,;-1.97,-.38,;-.63,-1.16,;.83,-.68,;-.41,.23,;.06,1.69,;-.71,3.02,;1.6,1.69,;2.37,3.02,;2.08,.23,;3.62,.23,;-4.63,-.39,;-4.63,1.15,;-5.97,1.93,;-5.97,3.47,;-7.3,1.15,;-7.3,-.39,;-8.63,-1.16,;-5.97,-1.16,;3.23,-1.61,;4.33,-.47,)| Show InChI InChI=1S/C24H25ClFN3O2/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 Similars	US Patent	n/a	n/a	11.1	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113237 (US10336717, Compound 15 | US8633212, 15 | US921215...) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cc(F)cc(Cl)c1 |c:4| Show InChI InChI=1S/C27H25ClFN3O/c1-32-25(30)31-27(33-32)24-14-19(21-12-22(28)15-23(29)13-21)6-7-20(24)16-26(27)10-8-17-4-2-3-5-18(17)9-11-26/h2-7,12-15H,8-11,16H2,1H3,(H2,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	11.2	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113238 (US10336717, Compound 16 | US8633212, 16) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(Cl)cc(OC)c2)CC1 |t:16,(9.1,-.55,;8.01,-1.64,;6.53,-1.24,;5.03,-1.61,;3.94,-2.7,;2.6,-1.93,;1.7,-3.17,;.23,-2.7,;-1.1,-3.47,;-2.43,-2.7,;-2.43,-1.16,;-1.1,-.38,;.23,-1.16,;1.7,-.68,;.23,-.2,;.23,1.34,;-1.1,2.11,;1.7,1.81,;2.47,3.15,;2.6,.57,;4.14,.57,;-3.77,-.39,;-3.77,1.15,;-5.1,1.93,;-5.1,3.47,;-6.43,1.15,;-6.43,-.39,;-7.77,-1.16,;-9.1,-.38,;-5.1,-1.16,;4.1,-1.61,;5.19,-.47,)| Show InChI InChI=1S/C25H28ClN3O3/c1-29-22(30)25(28-23(29)27)21-12-15(17-10-18(26)13-20(11-17)32-3)4-5-16(21)14-24(25)8-6-19(31-2)7-9-24/h4-5,10-13,19H,6-9,14H2,1-3H3,(H2,27,28)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	11.5	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113377 (US10336717, Compound 561 | US8633212, 561 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(N)N(CC(F)(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.77,;7.11,-2.43,;5.57,-2.43,;4.8,-1.1,;3.26,-1.1,;2.49,-2.43,;1.59,-3.68,;.12,-3.2,;-1.21,-3.97,;-2.55,-3.2,;-2.55,-1.66,;-3.88,-.89,;-5.21,-1.66,;-6.55,-.89,;-7.88,-1.66,;-6.55,.65,;-1.21,-.89,;.12,-1.66,;1.59,-1.19,;.12,-.71,;.12,.83,;-1.21,1.6,;1.59,1.31,;2.36,2.64,;3.9,2.64,;4.67,3.97,;4.67,1.31,;3.13,3.97,;2.49,.06,;4.03,.06,;3.26,-3.77,;4.8,-3.77,)| Show InChI InChI=1S/C23H30F3N3O3/c1-14(2)12-32-17-5-4-15-11-21(8-6-16(31-3)7-9-21)23(18(15)10-17)19(30)29(20(27)28-23)13-22(24,25)26/h4-5,10,14,16H,6-9,11-13H2,1-3H3,(H2,27,28)/t16-,21-,23?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	11.7	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113409 (US10336717, Compound 599 | US8633212, 599 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.71,;7.11,-2.37,;5.57,-2.37,;4.8,-1.04,;3.26,-1.04,;2.49,-2.37,;1.59,-3.62,;.12,-3.14,;-1.21,-3.91,;-2.55,-3.14,;-2.55,-1.6,;-3.88,-.83,;-5.21,-1.6,;-6.55,-.83,;-7.88,-1.6,;-6.55,.71,;-1.21,-.83,;.12,-1.6,;1.59,-1.13,;.34,-.22,;.82,1.24,;.05,2.58,;2.36,1.24,;3.13,2.58,;2.36,3.91,;4.67,2.58,;2.83,-.22,;4.37,-.22,;3.26,-3.71,;4.8,-3.71,)| Show InChI InChI=1S/C24H35N3O3/c1-15(2)14-30-19-7-6-17-13-23(10-8-18(29-5)9-11-23)24(20(17)12-19)21(28)27(16(3)4)22(25)26-24/h6-7,12,15-16,18H,8-11,13-14H2,1-5H3,(H2,25,26)/t18-,23-,24?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113239 (US10336717, Compound 17 | US8633212, 17 | US921215...) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(Cl)c1 |c:4| Show InChI InChI=1S/C27H26ClN3O/c1-31-25(29)30-27(32-31)24-16-21(20-7-4-8-23(28)15-20)9-10-22(24)17-26(27)13-11-18-5-2-3-6-19(18)12-14-26/h2-10,15-16H,11-14,17H2,1H3,(H2,29,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	12.1	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113241 (US8633212, 19) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cc(C)cc(C)c2)CC1 |c:20| Show InChI InChI=1S/C25H31N3O2/c1-16-11-17(2)13-20(12-16)18-5-6-19-15-24(9-7-21(29-4)8-10-24)25(22(19)14-18)27-23(26)28(3)30-25/h5-6,11-14,21H,7-10,15H2,1-4H3,(H2,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14.6	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113408 (US10336717, Compound 598 | US8633212, 598 | US9212...) Show SMILES CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(OC)c2)CC1 |r,wD:6.6,3.2,t:17,(9.32,-3.04,;7.78,-3.04,;7.01,-1.7,;5.47,-1.7,;4.7,-.37,;3.16,-.37,;2.39,-1.7,;1.48,-2.95,;.02,-2.47,;-1.32,-3.24,;-2.65,-2.47,;-2.65,-.93,;-1.32,-.16,;.02,-.93,;1.48,-.46,;.24,.45,;.71,1.91,;-.06,3.24,;2.25,1.91,;3.02,3.24,;2.73,.45,;4.27,.45,;-3.98,-.16,;-3.98,1.38,;-5.32,2.15,;-6.65,1.38,;-6.65,-.16,;-7.98,-.93,;-9.32,-.16,;-5.32,-.93,;3.16,-3.04,;4.7,-3.04,)| Show InChI InChI=1S/C26H31N3O3/c1-4-32-20-10-12-25(13-11-20)16-19-9-8-18(17-6-5-7-21(14-17)31-3)15-22(19)26(25)23(30)29(2)24(27)28-26/h5-9,14-15,20H,4,10-13,16H2,1-3H3,(H2,27,28)/t20-,25-,26?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113333 (US10336717, Compound 515 | US8633212, 501 | US8633...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(CCC(C)C)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-5.21,-.93,;-6.55,-.16,;-7.88,-.93,;-6.55,1.38,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;4.37,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C23H33N3O2/c1-15(2)5-6-16-7-8-17-14-22(11-9-18(28-4)10-12-22)23(19(17)13-16)20(27)26(3)21(24)25-23/h7-8,13,15,18H,5-6,9-12,14H2,1-4H3,(H2,24,25)/t18-,22-,23?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	15.8	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113393 (US10336717, Compound 579 | US8633212, 579 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3[C@]22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,14.16,2.1,t:17,(5.88,-3.1,;5.11,-1.77,;3.57,-1.77,;2.8,-.43,;1.26,-.43,;.49,-1.77,;-.41,-3.01,;-1.88,-2.54,;-3.21,-3.31,;-4.55,-2.54,;-4.55,-1,;-5.88,-.23,;-3.21,-.23,;-1.88,-1,;-.41,-.52,;-1.88,-.04,;-1.88,1.5,;-3.21,2.27,;-.41,1.97,;.36,3.31,;.49,.73,;2.03,.73,;1.26,-3.1,;2.8,-3.1,)| Show InChI InChI=1S/C18H22BrN3O2/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)/t13-,17-,18-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	15.9	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113240 (US10336717, Compound 18 | US8633212, 18 | US921215...) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccnc2)CC1 |c:20,(7.77,-3.03,;6.28,-3.42,;5.19,-2.33,;3.86,-3.1,;2.76,-2.02,;1.27,-1.65,;.36,-2.89,;-1.1,-2.42,;-2.43,-3.19,;-3.77,-2.42,;-3.77,-.88,;-2.43,-.11,;-1.1,-.88,;.36,-.4,;1.83,.07,;1.83,1.61,;3.16,2.38,;.36,2.09,;-.41,3.42,;-.54,.84,;-5.1,-.11,;-6.43,-.88,;-7.77,-.11,;-7.77,1.43,;-6.43,2.2,;-5.1,1.43,;2.6,-.88,;3.7,-2.02,)| Show InChI InChI=1S/C22H26N4O2/c1-26-20(23)25-22(28-26)19-12-15(17-4-3-11-24-14-17)5-6-16(19)13-21(22)9-7-18(27-2)8-10-21/h3-6,11-12,14,18H,7-10,13H2,1-2H3,(H2,23,25)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	16.8	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113242 (US8633212, 20) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(c2)C(F)(F)F)CC1 |c:20| Show InChI InChI=1S/C24H26F3N3O2/c1-30-21(28)29-23(32-30)20-13-16(15-4-3-5-18(12-15)24(25,26)27)6-7-17(20)14-22(23)10-8-19(31-2)9-11-22/h3-7,12-13,19H,8-11,14H2,1-2H3,(H2,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	18.7	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113243 (US10336717, Compound 21 | US8633212, 21 | US921215...) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cc(Cl)cc(Cl)c1 |c:4| Show InChI InChI=1S/C27H25Cl2N3O/c1-32-25(30)31-27(33-32)24-14-19(21-12-22(28)15-23(29)13-21)6-7-20(24)16-26(27)10-8-17-4-2-3-5-18(17)9-11-26/h2-7,12-15H,8-11,16H2,1H3,(H2,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	18.9	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113244 (US10336717, Compound 22 | US8633212, 22 | US921215...) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(c1)C#N |c:4| Show InChI InChI=1S/C28H26N4O/c1-32-26(30)31-28(33-32)25-16-23(22-8-4-5-19(15-22)18-29)9-10-24(25)17-27(28)13-11-20-6-2-3-7-21(20)12-14-27/h2-10,15-16H,11-14,17H2,1H3,(H2,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	19.3	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113245 (US10336717, Compound 23 | US8633212, 23 | US921215...) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1ccc(F)c(Cl)c1 |c:4| Show InChI InChI=1S/C27H25ClFN3O/c1-32-25(30)31-27(33-32)22-14-19(20-8-9-24(29)23(28)15-20)6-7-21(22)16-26(27)12-10-17-4-2-3-5-18(17)11-13-26/h2-9,14-15H,10-13,16H2,1H3,(H2,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	20.7	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113365 (US10336717, Compound 544 | US8633212, 544 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CCC(=O)OC(C)C)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(6.88,-4.35,;6.11,-3.02,;4.57,-3.02,;3.8,-1.68,;2.26,-1.68,;1.49,-3.02,;.59,-4.26,;-.88,-3.79,;-2.21,-4.56,;-3.55,-3.79,;-3.55,-2.25,;-2.21,-1.48,;-.88,-2.25,;.59,-1.77,;-.66,-.87,;-.18,.6,;-.95,1.93,;1.36,.6,;2.45,1.69,;3.93,1.29,;5.02,2.38,;4.62,3.87,;6.51,1.98,;7.6,3.07,;9.09,2.67,;7.2,4.56,;1.83,-.87,;3.37,-.87,;-4.88,-1.48,;-6.21,-.71,;-7.55,.06,;-8.32,1.4,;-9.09,.06,;2.26,-4.35,;3.8,-4.35,)| Show InChI InChI=1S/C28H35N3O4/c1-18(2)35-24(32)12-15-31-25(33)28(30-26(31)29)23-16-20(7-6-19-4-5-19)8-9-21(23)17-27(28)13-10-22(34-3)11-14-27/h8-9,16,18-19,22H,4-5,10-15,17H2,1-3H3,(H2,29,30)/t22-,27-,28?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113246 (US10336717, Compound 24 | US8633212, 24 | US921215...) Show SMILES CCOC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#CC2CC2)CC1 |c:21,(9.05,.07,;8.28,-1.27,;6.95,-.5,;5.62,.27,;4.85,-1.06,;3.36,-.64,;1.88,-1.06,;1.4,-2.53,;-.14,-2.53,;-1.17,-3.67,;-2.68,-3.35,;-3.15,-1.88,;-2.12,-.74,;-.62,-1.06,;.63,-.16,;1.54,1.09,;.63,2.34,;1.4,3.67,;-.83,1.86,;-2.17,2.63,;-.83,.32,;-4.64,-1.49,;-6.18,-1.49,;-7.72,-1.49,;-9.05,-.72,;-9.05,-2.26,;2.65,.27,;4.14,-.15,)| Show InChI InChI=1S/C23H29N3O2/c1-3-27-19-10-12-22(13-11-19)15-18-9-8-17(7-6-16-4-5-16)14-20(18)23(22)25-21(24)26(2)28-23/h8-9,14,16,19H,3-5,10-13,15H2,1-2H3,(H2,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	21	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113369 (US8633212, 548) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22CC(=N)N(C(C)C)C2=O)-c2cnc(C)nc2)CC1 |r,wD:5.5,2.1,(7.88,-3.71,;7.11,-2.37,;5.57,-2.37,;4.8,-1.04,;3.26,-1.04,;2.49,-2.37,;1.59,-3.62,;.12,-3.14,;-1.21,-3.91,;-2.55,-3.14,;-2.55,-1.6,;-1.21,-.83,;.12,-1.6,;1.59,-1.13,;.34,-.22,;.82,1.24,;.05,2.58,;2.36,1.24,;3.13,2.58,;2.36,3.91,;4.67,2.58,;2.83,-.22,;4.32,-.62,;-3.88,-.83,;-3.88,.71,;-5.21,1.48,;-6.55,.71,;-7.88,1.48,;-6.55,-.83,;-5.21,-1.6,;3.26,-3.71,;4.8,-3.71,)| Show InChI InChI=1S/C26H32N4O2/c1-16(2)30-23(27)13-26(24(30)31)22-11-18(20-14-28-17(3)29-15-20)5-6-19(22)12-25(26)9-7-21(32-4)8-10-25/h5-6,11,14-16,21,27H,7-10,12-13H2,1-4H3/t21-,25-,26?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113372 (US10336717, Compound 552 | US8633212, 552 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(F)(F)F)cc3C22N=C(N)N(CCF)C2=O)CC1 |r,wD:5.5,2.1,t:22,(7.88,-3.71,;7.11,-2.37,;5.57,-2.37,;4.8,-1.04,;3.26,-1.04,;2.49,-2.37,;1.59,-3.62,;.12,-3.14,;-1.21,-3.91,;-2.55,-3.14,;-2.55,-1.6,;-3.88,-.83,;-5.21,-1.6,;-6.55,-.83,;-7.88,-1.6,;-6.55,.71,;-7.88,-.06,;-1.21,-.83,;.12,-1.6,;1.59,-1.13,;.34,-.22,;.82,1.24,;.05,2.58,;2.36,1.24,;3.13,2.58,;4.67,2.58,;5.44,3.91,;2.83,-.22,;4.37,-.22,;3.26,-3.71,;4.8,-3.71,)| Show InChI InChI=1S/C21H25F4N3O3/c1-30-14-4-6-19(7-5-14)11-13-2-3-15(31-12-20(23,24)25)10-16(13)21(19)17(29)28(9-8-22)18(26)27-21/h2-3,10,14H,4-9,11-12H2,1H3,(H2,26,27)/t14-,19-,21?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113247 (US8633212, 25) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(c2)C#N)CC1 |c:20| Show InChI InChI=1S/C24H26N4O2/c1-28-22(26)27-24(30-28)21-13-18(17-5-3-4-16(12-17)15-25)6-7-19(21)14-23(24)10-8-20(29-2)9-11-23/h3-7,12-13,20H,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	26.2	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. The assay was performed at room temperature in 96-well...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113330 (US10336717, Compound 498 | US8633212, 498 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(CCC(C)C)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.66,;7.11,-2.33,;5.57,-2.33,;4.8,-.99,;3.26,-.99,;2.49,-2.33,;1.59,-3.57,;.12,-3.1,;-1.21,-3.87,;-2.55,-3.1,;-2.55,-1.56,;-3.88,-.79,;-5.21,-1.56,;-6.55,-.79,;-7.88,-1.56,;-6.55,.75,;-1.21,-.79,;.12,-1.56,;1.59,-1.08,;.34,-.18,;.82,1.29,;.05,2.62,;2.36,1.29,;3.44,2.38,;4.93,1.98,;3.05,3.87,;2.83,-.18,;4.37,-.18,;3.26,-3.66,;4.8,-3.66,)| Show InChI InChI=1S/C25H37N3O2/c1-16(2)6-7-18-8-9-19-15-24(12-10-20(30-5)11-13-24)25(21(19)14-18)22(29)28(17(3)4)23(26)27-25/h8-9,14,16-17,20H,6-7,10-13,15H2,1-5H3,(H2,26,27)/t20-,24-,25?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	27.1	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113325 (US10336717, Compound 493 | US8633212, 493 | US9212...) Show SMILES CCCCCc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(ON(C)C(N)=N3)c2c1 |r,wD:10.9,13.16,c:24,(-8.73,-.16,;-7.39,-.93,;-6.06,-.16,;-4.73,-.93,;-3.39,-.16,;-2.06,-.93,;-2.06,-2.47,;-.72,-3.24,;.61,-2.47,;2.07,-2.95,;2.98,-1.7,;3.75,-.37,;5.29,-.37,;6.06,-1.7,;5.29,-3.04,;3.75,-3.04,;7.39,-2.47,;8.73,-1.7,;2.07,-.46,;3.32,.45,;2.84,1.91,;3.61,3.24,;1.3,1.91,;.53,3.24,;.83,.45,;.61,-.93,;-.72,-.16,)| Show InChI InChI=1S/C22H33N3O2/c1-4-5-6-7-16-8-9-17-15-21(12-10-18(26-3)11-13-21)22(19(17)14-16)24-20(23)25(2)27-22/h8-9,14,18H,4-7,10-13,15H2,1-3H3,(H2,23,24)/t18-,21-,22?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	29.8	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Isoform C of Beta-secretase 1 (BACE-I-457) (Homo sapiens (Human))	BDBM113414 (US10336717, Compound 604 | US8633212, 604 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCCO4)cc3C22N=C(N)N(CC(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:24,(8.4,-3.98,;7.63,-2.65,;6.09,-2.65,;5.32,-1.31,;3.78,-1.31,;3.01,-2.65,;2.1,-3.89,;.64,-3.42,;-.69,-4.19,;-2.03,-3.42,;-2.03,-1.88,;-3.36,-1.11,;-4.7,-1.88,;-6.03,-1.11,;-6.03,.43,;-7.49,.91,;-8.4,-.34,;-7.49,-1.58,;-.69,-1.11,;.64,-1.88,;2.1,-1.4,;.86,-.5,;1.33,.97,;.56,2.3,;2.87,.97,;3.64,2.3,;5.13,2.7,;5.53,4.19,;6.22,1.61,;3.35,-.5,;4.89,-.5,;3.78,-3.98,;5.32,-3.98,)| Show InChI InChI=1S/C24H31F2N3O4/c1-31-16-6-8-23(9-7-16)12-15-4-5-17(33-14-18-3-2-10-32-18)11-19(15)24(23)21(30)29(13-20(25)26)22(27)28-24/h4-5,11,16,18,20H,2-3,6-10,12-14H2,1H3,(H2,27,28)/t16-,18?,23-,24?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	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 US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair

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