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Patent code US9526727

Compile Data Set for Download or QSAR
Found 30 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150700
PNG
(US8981112, 7 | US9526727, 7)
Show SMILES COCCN1C(N)=N[C@@]2(C1=O)c1cc(ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1)C#N
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150705
PNG
(US8981112, 12 | US9526727, 12)
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
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150704
PNG
(US8981112, 11 | US9526727, 11)
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
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150707
PNG
(US8981112, 14 | US9526727, 14)
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
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
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Vitae Pharmaceutical, Inc.

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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150701
PNG
(US8981112, 8 | US9526727, 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
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
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Vitae Pharmaceutical, Inc.

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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150697
PNG
(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
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
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Vitae Pharmaceutical, Inc.

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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150714
PNG
(US8981112, 21 | US9526727, 21)
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
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
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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150717
PNG
(US8981112, 24 | US9526727, 24)
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
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
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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150720
PNG
(US8981112, 27 | US9526727, 27)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3COCCO3)C2=O)C#N)C[C@@H]1C
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
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Vitae Pharmaceutical, Inc.

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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150712
PNG
(US8981112, 19 | US9526727, 19)
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
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
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Vitae Pharmaceutical, Inc.

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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150695
PNG
(US8981112, 2 | US9526727, 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
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
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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM259489
PNG
(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
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
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Vitae Pharmaceutical, Inc.

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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150715
PNG
(US8981112, 22 | US9526727, 22)
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
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
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Vitae Pharmaceutical, Inc.

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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150703
PNG
(US8981112, 10 | US9526727, 10)
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
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
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Vitae Pharmaceutical, Inc.

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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150702
PNG
(US8981112, 9 | US9526727, 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
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
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Vitae Pharmaceutical, Inc.

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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150719
PNG
(US8981112, 26 | US9526727, 26)
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
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
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Vitae Pharmaceutical, Inc.

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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150711
PNG
(US8981112, 18 | US9526727, 18)
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
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
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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150706
PNG
(US8981112, 13 | US9526727, 13)
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
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
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Vitae Pharmaceutical, Inc.

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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150696
PNG
(US8981112, 3 | US9526727, 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
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150699
PNG
(US8981112, 6 | US9526727, 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
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
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Assay Description
The inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE1 activity using commercially available substrate HiLyte Fluo...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM259488
PNG
(US9526727, 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
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
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n/an/a 11n/an/an/an/an/an/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...


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More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150709
PNG
(US8981112, 16 | US9526727, 16)
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
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
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n/an/a 11n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150708
PNG
(US8981112, 15 | US9526727, 15)
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
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150716
PNG
(US8981112, 23 | US9526727, 23)
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
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM150710
PNG
(US8981112, 17 | US9526727, 17)
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
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM259485
PNG
(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
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?
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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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM259486
PNG
(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
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?
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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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM195494
PNG
(US9212153, 158,Ex. 121 | US9526727, Comparison Exa...)
Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)C#N)CC1
Show InChI InChI=1S/C21H26N4O2/c1-13(2)25-18(26)21(24-19(25)23)17-10-14(12-22)4-5-15(17)11-20(21)8-6-16(27-3)7-9-20/h4-5,10,13,16H,6-9,11H2,1-3H3,(H2,23,24)
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n/an/a 107n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE1)


(Homo sapiens (Human))
BDBM259487
PNG
(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
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
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n/an/a 415n/an/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM259485
PNG
(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
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?
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n/an/a 1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceutical, Inc.

US Patent


Assay Description
Cells were superfused with a bath solution containing (mM): NaCl (137), KCl (4.0), MgCl2 (1.0), CaCl2 (1.8), Glucose (10), HEPES (10), pH 7.4 with Na...


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Ligand-Target Pair
* indicates data uncertainty>20%