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Compile Data Set for Download or QSAR

Found 16 hits from Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, Inc.   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM156246
PNG
(US9018391, 8)
Show SMILES CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3COCCO3)C2=O)C#N)C[C@H](C)[C@H]1O
Show InChI InChI=1S/C25H32N4O4/c1-3-17-10-24(9-15(2)21(17)30)11-18-5-4-16(12-26)8-20(18)25(24)22(31)29(23(27)28-25)13-19-14-32-6-7-33-19/h4-5,8,15,17,19,21,30H,3,6-7,9-11,13-14H2,1-2H3,(H2,27,28)/t15-,17+,19?,21+,24+,25+/m0/s1
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US Patent
n/an/a 1.90n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156243
PNG
(US9018391, 5)
Show SMILES C[C@H]1C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC(C)(C)F)C2=O)-c2cncnc2)C[C@@H](C)[C@@H]1O
Show InChI InChI=1S/C26H32FN5O2/c1-15-8-25(9-16(2)21(15)33)10-18-6-5-17(19-11-29-14-30-12-19)7-20(18)26(25)22(34)32(23(28)31-26)13-24(3,4)27/h5-7,11-12,14-16,21,33H,8-10,13H2,1-4H3,(H2,28,31)/t15-,16+,21+,25+,26-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156242
PNG
(US9018391, 4)
Show SMILES C[C@H]1C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(F)CCOCC3)C2=O)C#N)C[C@@H](C)[C@@H]1O
Show InChI InChI=1S/C25H31FN4O3/c1-15-10-23(11-16(2)20(15)31)12-18-4-3-17(13-27)9-19(18)25(23)21(32)30(22(28)29-25)14-24(26)5-7-33-8-6-24/h3-4,9,15-16,20,31H,5-8,10-12,14H2,1-2H3,(H2,28,29)/t15-,16+,20+,23+,25-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156241
PNG
(US9018391, 3)
Show SMILES C[C@H]1C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC(C)(C)Cl)C2=O)C#N)C[C@@H](C)[C@@H]1O
Show InChI InChI=1S/C23H29ClN4O2/c1-13-8-22(9-14(2)18(13)29)10-16-6-5-15(11-25)7-17(16)23(22)19(30)28(20(26)27-23)12-21(3,4)24/h5-7,13-14,18,29H,8-10,12H2,1-4H3,(H2,26,27)/t13-,14+,18+,22+,23-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156245
PNG
(US9018391, 7)
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]1O
Show InChI InChI=1S/C24H31FN4O2/c1-5-16-10-23(9-14(2)19(16)30)11-17-7-6-15(12-26)8-18(17)24(23)20(31)29(21(27)28-24)13-22(3,4)25/h6-8,14,16,19,30H,5,9-11,13H2,1-4H3,(H2,27,28)/t14-,16+,19+,23+,24+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156252
PNG
(US9018391, 14)
Show SMILES C[C@H]1C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3CC(F)(F)C3)C2=O)C#N)C[C@@H](C)[C@@H]1O
Show InChI InChI=1S/C24H28F2N4O2/c1-13-6-22(7-14(2)19(13)31)10-17-4-3-15(11-27)5-18(17)24(22)20(32)30(21(28)29-24)12-16-8-23(25,26)9-16/h3-5,13-14,16,19,31H,6-10,12H2,1-2H3,(H2,28,29)/t13-,14+,19+,22+,24-/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156244
PNG
(US9018391, 6)
Show SMILES C[C@H]1C[C@]2(Cc3ccc(NC(=O)C(C)(C)F)cc3[C@]22N=C(N)N(CC(C)(C)F)C2=O)C[C@@H](C)[C@@H]1O
Show InChI InChI=1S/C26H36F2N4O3/c1-14-10-25(11-15(2)19(14)33)12-16-7-8-17(30-20(34)24(5,6)28)9-18(16)26(25)21(35)32(22(29)31-26)13-23(3,4)27/h7-9,14-15,19,33H,10-13H2,1-6H3,(H2,29,31)(H,30,34)/t14-,15+,19+,25+,26-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156250
PNG
(US9018391, 12)
Show SMILES C[C@H]1C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ncccn3)C2=O)-c2cccnc2)CC[C@@H]1O
Show InChI InChI=1S/C27H28N6O2/c1-17-13-26(8-7-22(17)34)14-19-6-5-18(20-4-2-9-29-15-20)12-21(19)27(26)24(35)33(25(28)32-27)16-23-30-10-3-11-31-23/h2-6,9-12,15,17,22,34H,7-8,13-14,16H2,1H3,(H2,28,32)/t17-,22-,26-,27+/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156251
PNG
(US9018391, 13)
Show SMILES C[C@H]1C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3CC(F)(F)C3)C2=O)C#N)CC[C@@H]1O
Show InChI InChI=1S/C23H26F2N4O2/c1-13-7-21(5-4-18(13)30)10-16-3-2-14(11-26)6-17(16)23(21)19(31)29(20(27)28-23)12-15-8-22(24,25)9-15/h2-3,6,13,15,18,30H,4-5,7-10,12H2,1H3,(H2,27,28)/t13-,18-,21-,23+/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156254
PNG
(US9018391, 16)
Show SMILES C[C@H]1C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ccnc(C)c3)C2=O)C#N)C[C@@H](C)[C@@H]1O
Show InChI InChI=1S/C26H29N5O2/c1-15-10-25(11-16(2)22(15)32)12-20-5-4-18(13-27)9-21(20)26(25)23(33)31(24(28)30-26)14-19-6-7-29-17(3)8-19/h4-9,15-16,22,32H,10-12,14H2,1-3H3,(H2,28,30)/t15-,16+,22+,25+,26-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156253
PNG
(US9018391, 15)
Show SMILES C[C@H]1C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CCc3ccncc3)C2=O)C#N)C[C@@H](C)[C@@H]1O
Show InChI InChI=1S/C26H29N5O2/c1-16-12-25(13-17(2)22(16)32)14-20-4-3-19(15-27)11-21(20)26(25)23(33)31(24(28)30-26)10-7-18-5-8-29-9-6-18/h3-6,8-9,11,16-17,22,32H,7,10,12-14H2,1-2H3,(H2,28,30)/t16-,17+,22+,25+,26-/m1/s1
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n/an/a 9.70n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156240
PNG
(US9018391, 2)
Show SMILES C[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]1O
Show InChI InChI=1S/C23H29FN4O2/c1-13-8-22(9-14(2)18(13)29)10-16-6-5-15(11-25)7-17(16)23(22)19(30)28(20(26)27-23)12-21(3,4)24/h5-7,13-14,18,29H,8-10,12H2,1-4H3,(H2,26,27)/t13-,14+,18+,22+,23-/m1/s1
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n/an/a 10.3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156248
PNG
(US9018391, 10)
Show SMILES C[C@H]1C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3CC3)C2=O)C#N)C[C@@H](C)[C@@H]1O
Show InChI InChI=1S/C23H28N4O2/c1-13-8-22(9-14(2)19(13)28)10-17-6-5-16(11-24)7-18(17)23(22)20(29)27(21(25)26-23)12-15-3-4-15/h5-7,13-15,19,28H,3-4,8-10,12H2,1-2H3,(H2,25,26)/t13-,14+,19+,22+,23-/m1/s1
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n/an/a 10.6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156247
PNG
(US9018391, 9)
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]1O
Show InChI InChI=1S/C23H29FN4O2/c1-4-15-10-22(8-7-18(15)29)11-16-6-5-14(12-25)9-17(16)23(22)19(30)28(20(26)27-23)13-21(2,3)24/h5-6,9,15,18,29H,4,7-8,10-11,13H2,1-3H3,(H2,26,27)/t15-,18-,22-,23-/m1/s1
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n/an/a 10.7n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156239
PNG
(US9018391, 1)
Show SMILES C[C@H]1C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CCC(F)(F)F)C2=O)C#N)C[C@@H](C)[C@@H]1O
Show InChI InChI=1S/C22H25F3N4O2/c1-12-8-20(9-13(2)17(12)30)10-15-4-3-14(11-26)7-16(15)22(20)18(31)29(19(27)28-22)6-5-21(23,24)25/h3-4,7,12-13,17,30H,5-6,8-10H2,1-2H3,(H2,27,28)/t12-,13+,17+,20+,22-/m1/s1
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n/an/a 14.6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM156249
PNG
(US9018391, 11)
Show SMILES C[C@H]1CC2(Cc3ccc(Cl)cc3[C@]22N=C(N)N(Cc3ncccn3)C2=O)C[C@@H](C)[C@@H]1O
Show InChI InChI=1S/C23H26ClN5O2/c1-13-9-22(10-14(2)19(13)30)11-15-4-5-16(24)8-17(15)23(22)20(31)29(21(25)28-23)12-18-26-6-3-7-27-18/h3-8,13-14,19,30H,9-12H2,1-2H3,(H2,25,28)/t13-,14+,19+,22?,23-/m1/s1
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n/an/a 14.6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH; Vitae Pharmaceuticals, 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 US9018391 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65HR
More data for this
Ligand-Target Pair