Compile Data Set for Download or QSAR

Found 36 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1 [1-454]'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM210888 (US9290477, 6) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(F)c2)C[C@H]1C |r,c:21,t:17| Show InChI InChI=1S/C25H29FN4O/c1-14-9-24(10-15(2)22(14)31-4)11-18-6-5-17(19-7-20(26)13-28-12-19)8-21(18)25(24)29-16(3)23(27)30-25/h5-8,12-15,22H,9-11H2,1-4H3,(H2,27,30)/t14-,15+,22+,24+,25-/m0/s1	PDB UniProtKB/SwissProt 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. US Patent					Assay Description The assay was performed in the presence of OptiMEM (supernatant collected over 24 h and cleared from cellular debris by centrifugation) containing th...				US Patent US9290477 (2016) BindingDB Entry DOI: 10.7270/Q2C82853
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM210887 (US9290477, 5) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)[N+]#[C-])C[C@@H]1C |r,c:20,t:16| Show InChI InChI=1S/C20H24N4O/c1-12-10-19(8-7-17(12)25-4)11-14-5-6-15(22-3)9-16(14)20(19)23-13(2)18(21)24-20/h5-6,9,12,17H,7-8,10-11H2,1-2,4H3,(H2,21,24)/t12-,17-,19-,20-/m0/s1	PDB UniProtKB/SwissProt 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. US Patent					Assay Description The assay was performed in the presence of OptiMEM (supernatant collected over 24 h and cleared from cellular debris by centrifugation) containing th...				US Patent US9290477 (2016) BindingDB Entry DOI: 10.7270/Q2C82853
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150700 (US8981112, 7 | US9526727, 7 | US9949975, Example 7) Show SMILES COCCN1C(N)=N[C@@]2(C1=O)c1cc(ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1)C#N |r,c:6| Show InChI InChI=1S/C22H28N4O3/c1-14-11-21(7-6-18(14)29-3)12-16-5-4-15(13-23)10-17(16)22(21)19(27)26(8-9-28-2)20(24)25-22/h4-5,10,14,18H,6-9,11-12H2,1-3H3,(H2,24,25)/t14-,18-,21-,22+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150705 (US8981112, 12 | US9526727, 12 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C3COC3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C23H28N4O3/c1-13-7-22(8-14(2)19(13)29-3)9-16-5-4-15(10-24)6-18(16)23(22)20(28)27(21(25)26-23)17-11-30-12-17/h4-6,13-14,17,19H,7-9,11-12H2,1-3H3,(H2,25,26)/t13-,14+,19+,22+,23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM210884 (US9290477, 2) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)[N+]#[C-])C[C@H]1C |r,c:21,t:17| Show InChI InChI=1S/C21H26N4O/c1-12-9-20(10-13(2)18(12)26-5)11-15-6-7-16(23-4)8-17(15)21(20)24-14(3)19(22)25-21/h6-8,12-13,18H,9-11H2,1-3,5H3,(H2,22,25)/t12-,13+,18+,20+,21-/m0/s1	PDB UniProtKB/SwissProt 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. US Patent					Assay Description The assay was performed in the presence of OptiMEM (supernatant collected over 24 h and cleared from cellular debris by centrifugation) containing th...				US Patent US9290477 (2016) BindingDB Entry DOI: 10.7270/Q2C82853
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM210883 (US9290477, 1) Show SMILES CO[C@@H]1[C@@H](C)CC2(Cc3ccc(Br)cc3[C@@]22N=C(C)C(N)=N2)C[C@H]1C |r,c:22,t:18| Show InChI InChI=1S/C20H26BrN3O/c1-11-8-19(9-12(2)17(11)25-4)10-14-5-6-15(21)7-16(14)20(19)23-13(3)18(22)24-20/h5-7,11-12,17H,8-10H2,1-4H3,(H2,22,24)/t11-,12+,17+,19?,20-/m0/s1	PDB UniProtKB/SwissProt 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. US Patent					Assay Description The assay was performed in the presence of OptiMEM (supernatant collected over 24 h and cleared from cellular debris by centrifugation) containing th...				US Patent US9290477 (2016) BindingDB Entry DOI: 10.7270/Q2C82853
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150704 (US8981112, 11 | US9526727, 11 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(C)COC3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C25H32N4O3/c1-15-8-24(9-16(2)20(15)31-4)10-18-6-5-17(11-26)7-19(18)25(24)21(30)29(22(27)28-25)12-23(3)13-32-14-23/h5-7,15-16,20H,8-10,12-14H2,1-4H3,(H2,27,28)/t15-,16+,20+,24+,25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150707 (US8981112, 14 | US9526727, 14 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@H]3CCCO3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C25H32N4O3/c1-15-10-24(11-16(2)21(15)31-3)12-18-7-6-17(13-26)9-20(18)25(24)22(30)29(23(27)28-25)14-19-5-4-8-32-19/h6-7,9,15-16,19,21H,4-5,8,10-12,14H2,1-3H3,(H2,27,28)/t15-,16+,19-,21+,24+,25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150701 (US8981112, 8 | US9526727, 8 | US9949975, Example 8) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(C)COC3)C2=O)C#N)C[C@@H]1C |r,t:16| Show InChI InChI=1S/C24H30N4O3/c1-15-9-23(7-6-19(15)30-3)10-17-5-4-16(11-25)8-18(17)24(23)20(29)28(21(26)27-24)12-22(2)13-31-14-22/h4-5,8,15,19H,6-7,9-10,12-14H2,1-3H3,(H2,26,27)/t15-,19-,23-,24+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150697 (US8981112, 4 | US9526727, 4) Show SMILES CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(F)CCOCC3)C2=O)C#N)CC[C@H]1OC |r,t:15| Show InChI InChI=1S/C26H33FN4O3/c1-3-18-13-24(7-6-21(18)33-2)14-19-5-4-17(15-28)12-20(19)26(24)22(32)31(23(29)30-26)16-25(27)8-10-34-11-9-25/h4-5,12,18,21H,3,6-11,13-14,16H2,1-2H3,(H2,29,30)/t18-,21-,24-,26-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150717 (US8981112, 24 | US9526727, 24 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ccncn3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C25H28N6O2/c1-15-9-24(10-16(2)21(15)33-3)11-18-5-4-17(12-26)8-20(18)25(24)22(32)31(23(27)30-25)13-19-6-7-28-14-29-19/h4-8,14-16,21H,9-11,13H2,1-3H3,(H2,27,30)/t15-,16+,21+,24+,25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150714 (US8981112, 21 | US9526727, 21 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@@H]3COCCO3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C25H32N4O4/c1-15-9-24(10-16(2)21(15)31-3)11-18-5-4-17(12-26)8-20(18)25(24)22(30)29(23(27)28-25)13-19-14-32-6-7-33-19/h4-5,8,15-16,19,21H,6-7,9-11,13-14H2,1-3H3,(H2,27,28)/t15-,16+,19-,21+,24+,25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150712 (US8981112, 19 | US9526727, 19 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CCC3COC3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C25H32N4O3/c1-15-9-24(10-16(2)21(15)31-3)11-19-5-4-17(12-26)8-20(19)25(24)22(30)29(23(27)28-25)7-6-18-13-32-14-18/h4-5,8,15-16,18,21H,6-7,9-11,13-14H2,1-3H3,(H2,27,28)/t15-,16+,21+,24+,25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150720 (US8981112, 27 | US9526727, 27 | US9949975, Example...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3COCCO3)C2=O)C#N)C[C@@H]1C |r,t:16| Show InChI InChI=1S/C24H30N4O4/c1-15-10-23(6-5-20(15)30-2)11-17-4-3-16(12-25)9-19(17)24(23)21(29)28(22(26)27-24)13-18-14-31-7-8-32-18/h3-4,9,15,18,20H,5-8,10-11,13-14H2,1-2H3,(H2,26,27)/t15-,18?,20-,23-,24+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150715 (US8981112, 22 | US9526727, 22 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@H]3COCCO3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C25H32N4O4/c1-15-9-24(10-16(2)21(15)31-3)11-18-5-4-17(12-26)8-20(18)25(24)22(30)29(23(27)28-25)13-19-14-32-6-7-33-19/h4-5,8,15-16,19,21H,6-7,9-11,13-14H2,1-3H3,(H2,27,28)/t15-,16+,19-,21+,24+,25+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM259489 (US9526727, 5) Show SMILES CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@H]3CCCO3)C2=O)C#N)CC[C@H]1OC |r,t:15| Show InChI InChI=1S/C25H32N4O3/c1-3-17-12-24(9-8-21(17)31-2)13-18-7-6-16(14-26)11-20(18)25(24)22(30)29(23(27)28-25)15-19-5-4-10-32-19/h6-7,11,17,19,21H,3-5,8-10,12-13,15H2,1-2H3,(H2,27,28)/t17-,19-,21-,24-,25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150695 (US8981112, 2 | US9526727, 2 | US9949975, Example 2) Show SMILES CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3CCOCC3)C2=O)C#N)CC[C@H]1OC |r,t:15| Show InChI InChI=1S/C26H34N4O3/c1-3-19-13-25(9-6-22(19)32-2)14-20-5-4-18(15-27)12-21(20)26(25)23(31)30(24(28)29-26)16-17-7-10-33-11-8-17/h4-5,12,17,19,22H,3,6-11,13-14,16H2,1-2H3,(H2,28,29)/t19-,22-,25-,26-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM210889 (US9290477, 7) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)C[C@H]1C |r,c:21,t:17| Show InChI InChI=1S/C28H32N4O/c1-6-7-20-10-23(16-30-15-20)21-8-9-22-14-27(12-17(2)25(33-5)18(3)13-27)28(24(22)11-21)31-19(4)26(29)32-28/h8-11,15-18,25H,12-14H2,1-5H3,(H2,29,32)/t17-,18+,25+,27+,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.20	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description The assay was performed in the presence of OptiMEM (supernatant collected over 24 h and cleared from cellular debris by centrifugation) containing th...				US Patent US9290477 (2016) BindingDB Entry DOI: 10.7270/Q2C82853
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150706 (US8981112, 13 | US9526727, 13 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3COC3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C24H30N4O3/c1-14-7-23(8-15(2)20(14)30-3)9-18-5-4-16(10-25)6-19(18)24(23)21(29)28(22(26)27-24)11-17-12-31-13-17/h4-6,14-15,17,20H,7-9,11-13H2,1-3H3,(H2,26,27)/t14-,15+,20+,23+,24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150719 (US8981112, 26 | US9526727, 26 | US9949975, Example...) Show SMILES CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC(C)(C)F)C2=O)C#N)C[C@H](C)[C@H]1OC |r,t:15| Show InChI InChI=1S/C25H33FN4O2/c1-6-17-11-24(10-15(2)20(17)32-5)12-18-8-7-16(13-27)9-19(18)25(24)21(31)30(22(28)29-25)14-23(3,4)26/h7-9,15,17,20H,6,10-12,14H2,1-5H3,(H2,28,29)/t15-,17+,20+,24+,25+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150703 (US8981112, 10 | US9526727, 10 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ncc(F)cn3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C25H27FN6O2/c1-14-7-24(8-15(2)21(14)34-3)9-17-5-4-16(10-27)6-19(17)25(24)22(33)32(23(28)31-25)13-20-29-11-18(26)12-30-20/h4-6,11-12,14-15,21H,7-9,13H2,1-3H3,(H2,28,31)/t14-,15+,21+,24+,25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150711 (US8981112, 18 | US9526727, 18 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@@H]3CCO3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C24H30N4O3/c1-14-9-23(10-15(2)20(14)30-3)11-17-5-4-16(12-25)8-19(17)24(23)21(29)28(22(26)27-24)13-18-6-7-31-18/h4-5,8,14-15,18,20H,6-7,9-11,13H2,1-3H3,(H2,26,27)/t14-,15+,18-,20+,23+,24+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150702 (US8981112, 9 | US9526727, 9 | US9949975, Example 9) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ccncn3)C2=O)C#N)C[C@@H]1C |r,t:16| Show InChI InChI=1S/C24H26N6O2/c1-15-10-23(7-5-20(15)32-2)11-17-4-3-16(12-25)9-19(17)24(23)21(31)30(22(26)29-24)13-18-6-8-27-14-28-18/h3-4,6,8-9,14-15,20H,5,7,10-11,13H2,1-2H3,(H2,26,29)/t15-,20-,23-,24+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150696 (US8981112, 3 | US9526727, 3 | US9949975, Example 3) Show SMILES CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC(C)(C)F)C2=O)C#N)CC[C@H]1OC |r,t:15| Show InChI InChI=1S/C24H31FN4O2/c1-5-16-11-23(9-8-19(16)31-4)12-17-7-6-15(13-26)10-18(17)24(23)20(30)29(21(27)28-24)14-22(2,3)25/h6-7,10,16,19H,5,8-9,11-12,14H2,1-4H3,(H2,27,28)/t16-,19-,23-,24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150709 (US8981112, 16 | US9526727, 16 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3CCOCC3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C26H34N4O3/c1-16-11-25(12-17(2)22(16)32-3)13-20-5-4-19(14-27)10-21(20)26(25)23(31)30(24(28)29-26)15-18-6-8-33-9-7-18/h4-5,10,16-18,22H,6-9,11-13,15H2,1-3H3,(H2,28,29)/t16-,17+,22+,25+,26-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150699 (US8981112, 6 | US9526727, 6 | US9949975, Example 6) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ncccn3)C2=O)C#N)C[C@@H]1C |r,t:16| Show InChI InChI=1S/C24H26N6O2/c1-15-11-23(7-6-19(15)32-2)12-17-5-4-16(13-25)10-18(17)24(23)21(31)30(22(26)29-24)14-20-27-8-3-9-28-20/h3-5,8-10,15,19H,6-7,11-12,14H2,1-2H3,(H2,26,29)/t15-,19-,23-,24+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM259488 (US9526727, 1 | US9949975, Example 1) Show SMILES CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ncccn3)C2=O)C#N)CC[C@H]1OC |r,t:15| Show InChI InChI=1S/C25H28N6O2/c1-3-17-12-24(8-7-20(17)33-2)13-18-6-5-16(14-26)11-19(18)25(24)22(32)31(23(27)30-25)15-21-28-9-4-10-29-21/h4-6,9-11,17,20H,3,7-8,12-13,15H2,1-2H3,(H2,27,30)/t17-,20-,24-,25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150708 (US8981112, 15 | US9526727, 15 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@@H]3CCCO3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C25H32N4O3/c1-15-10-24(11-16(2)21(15)31-3)12-18-7-6-17(13-26)9-20(18)25(24)22(30)29(23(27)28-25)14-19-5-4-8-32-19/h6-7,9,15-16,19,21H,4-5,8,10-12,14H2,1-3H3,(H2,27,28)/t15-,16+,19-,21+,24+,25+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150716 (US8981112, 23 | US9526727, 23 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(F)CCOCC3)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C26H33FN4O3/c1-16-11-24(12-17(2)21(16)33-3)13-19-5-4-18(14-28)10-20(19)26(24)22(32)31(23(29)30-26)15-25(27)6-8-34-9-7-25/h4-5,10,16-17,21H,6-9,11-13,15H2,1-3H3,(H2,29,30)/t16-,17+,21+,24+,26-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM150710 (US8981112, 17 | US9526727, 17 | US9949975, Example...) Show SMILES CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC(C)(C)F)C2=O)C#N)C[C@H]1C |r,t:17| Show InChI InChI=1S/C24H31FN4O2/c1-14-9-23(10-15(2)19(14)31-5)11-17-7-6-16(12-26)8-18(17)24(23)20(30)29(21(27)28-24)13-22(3,4)25/h6-8,14-15,19H,9-11,13H2,1-5H3,(H2,27,28)/t14-,15+,19+,23+,24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM210886 (US9290477, 4) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3C22N=C(C)C(N)=N2)C[C@@H]1C |r,c:21,t:17| Show InChI InChI=1S/C19H24BrN3O/c1-11-9-18(7-6-16(11)24-3)10-13-4-5-14(20)8-15(13)19(18)22-12(2)17(21)23-19/h4-5,8,11,16H,6-7,9-10H2,1-3H3,(H2,21,23)/t11-,16-,18-,19?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	16.3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description The assay was performed in the presence of OptiMEM (supernatant collected over 24 h and cleared from cellular debris by centrifugation) containing th...				US Patent US9290477 (2016) BindingDB Entry DOI: 10.7270/Q2C82853
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM259485 (US9526727, Comparison Example Table 2, 2''-amino-4...) Show SMILES CO[C@H]1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCCO3)C2=O)C#N)CC1 |r,wD:2.1,t:16,(6.55,-1.05,;5.78,-2.39,;4.24,-2.39,;3.47,-1.05,;1.93,-1.05,;1.16,-2.39,;.25,-3.63,;-1.21,-3.16,;-2.55,-3.93,;-3.88,-3.16,;-3.88,-1.62,;-2.55,-.85,;-1.21,-1.62,;.25,-1.14,;-1.21,-.67,;-1.21,.87,;-2.55,1.64,;.25,1.35,;1.02,2.68,;2.56,2.68,;3.47,1.44,;4.93,1.91,;4.93,3.45,;3.47,3.93,;1.16,.1,;2.7,.1,;-5.21,-.85,;-6.55,-.08,;1.93,-3.72,;3.47,-3.72,)| Show InChI InChI=1S/C23H28N4O3/c1-29-17-6-8-22(9-7-17)12-16-5-4-15(13-24)11-19(16)23(22)20(28)27(21(25)26-23)14-18-3-2-10-30-18/h4-5,11,17-18H,2-3,6-10,12,14H2,1H3,(H2,25,26)/t17-,18?,22?,23?	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	35	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM210885 (US9290477, 3) Show SMILES C[C@H]1C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)[N+]#[C-])C[C@@H](C)[C@@H]1O |r,c:18,t:14| Show InChI InChI=1S/C20H24N4O/c1-11-8-19(9-12(2)17(11)25)10-14-5-6-15(22-4)7-16(14)20(19)23-13(3)18(21)24-20/h5-7,11-12,17,25H,8-10H2,1-3H3,(H2,21,24)/t11-,12+,17+,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	37	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc. US Patent					Assay Description The assay was performed in the presence of OptiMEM (supernatant collected over 24 h and cleared from cellular debris by centrifugation) containing th...				US Patent US9290477 (2016) BindingDB Entry DOI: 10.7270/Q2C82853
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM259486 (US9526727, Comparison Example Table 2, (1r,4r)-2''...) Show SMILES COCCN1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)C#N |r,wD:18.19,21.27,c:6,(5.91,4.48,;4.37,4.48,;3.6,3.15,;2.06,3.15,;1.29,1.82,;-.25,1.82,;-1.02,3.15,;-.73,.35,;.52,-.55,;1.76,.35,;3.3,.35,;-.95,-1.03,;-2.28,-.26,;-3.62,-1.03,;-3.62,-2.57,;-2.28,-3.34,;-.95,-2.57,;.52,-3.05,;1.42,-1.8,;2.51,-.71,;4,-1.11,;4.4,-2.6,;3.31,-3.69,;1.82,-3.29,;5.88,-3,;6.28,-4.48,;-4.95,-.26,;-6.28,.51,)| Show InChI InChI=1S/C21H26N4O3/c1-27-10-9-25-18(26)21(24-19(25)23)17-11-14(13-22)3-4-15(17)12-20(21)7-5-16(28-2)6-8-20/h3-4,11,16H,5-10,12H2,1-2H3,(H2,23,24)/t16-,20-,21?	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	49	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM195494 (US9212153, 158,Ex. 121 | US9526727, Comparison Exa...) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)C#N)CC1 |t:16,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-8.75,-5.26,;-10.09,-6.03,;-1.29,-5.71,;.05,-6.47,)| Show InChI InChI=1S/C21H26N4O2/c1-13(2)25-18(26)21(24-19(25)23)17-10-14(12-22)4-5-15(17)11-20(21)8-6-16(27-3)7-9-20/h4-5,10,13,16H,6-9,11H2,1-3H3,(H2,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	107	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair
Beta-secretase 1 [1-454] (Homo sapiens (Human))	BDBM259487 (US9526727, Comparison Example Table 2, (1r,1'R,4R)...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(CCC4CC4)cc3[C@]22N=C(N)N(C[C@@H]3CCO3)C2=O)CC1 |r,wU:24.26,wD:5.5,18.21,2.1,t:22,(7.05,-5.07,;7.05,-3.53,;5.71,-2.76,;5.71,-1.22,;4.38,-.45,;3.05,-1.22,;2.14,-2.46,;.68,-1.99,;-.66,-2.76,;-1.99,-1.99,;-1.99,-.45,;-3.32,.32,;-4.66,-.45,;-5.99,.32,;-7.33,1.09,;-7.33,-.45,;-.66,.32,;.68,-.45,;2.14,.03,;.9,.93,;1.37,2.4,;.6,3.73,;2.91,2.4,;3.68,3.73,;5.22,3.73,;6.56,2.96,;7.33,4.3,;5.99,5.07,;3.39,.93,;4.87,.54,;3.05,-2.76,;4.38,-3.53,)| Show InChI InChI=1S/C26H35N3O3/c1-31-20-8-11-25(12-9-20)15-19-7-6-18(5-4-17-2-3-17)14-22(19)26(25)23(30)29(24(27)28-26)16-21-10-13-32-21/h6-7,14,17,20-21H,2-5,8-13,15-16H2,1H3,(H2,27,28)/t20-,21-,25-,26+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	415	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceutical, Inc. US Patent					Assay Description The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...				US Patent US9526727 (2016) BindingDB Entry DOI: 10.7270/Q2K936GW
					More data for this Ligand-Target Pair