Found 32 hits of Enzyme Inhibition Constant Data 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
(Homo sapiens (Human)) | BDBM160679
(US9045500, 1)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N3CCON=C23)-c2cc(F)cc(Cl)c2)CC1 |t:16,23,(8.5,-1.7,;7.17,-2.47,;5.84,-1.7,;4.75,-2.79,;3.41,-2.03,;1.87,-2.03,;.96,-3.27,;-.5,-2.8,;-1.83,-3.57,;-3.17,-2.8,;-3.17,-1.26,;-1.83,-.49,;-.5,-1.26,;.96,-.78,;-.56,-.54,;-.8,.98,;-2.13,1.75,;.57,1.68,;.97,3.17,;2.46,3.57,;3.55,2.48,;3.15,.99,;1.66,.59,;-4.5,-.49,;-4.5,1.05,;-5.84,1.82,;-5.84,3.36,;-7.17,1.05,;-7.17,-.49,;-8.5,-1.26,;-5.84,-1.26,;2.96,-.94,;4.3,-1.7,)| Show InChI InChI=1S/C25H26ClFN4O2/c1-32-20-4-6-24(7-5-20)14-16-3-2-15(17-10-18(26)13-19(27)11-17)12-21(16)25(24)22-30-33-9-8-31(22)23(28)29-25/h2-3,10-13,20H,4-9,14H2,1H3,(H2,28,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | 4.5 | 25 |
Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160680
(US9045500, 2)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N3CCON=C23)-c2cccc(OC(F)(F)F)c2)CC1 |t:16,23,(8.5,-2.65,;7.17,-3.42,;5.84,-2.65,;4.75,-3.74,;3.41,-2.98,;1.87,-2.98,;.96,-4.22,;-.5,-3.75,;-1.83,-4.52,;-3.17,-3.75,;-3.17,-2.21,;-1.83,-1.44,;-.5,-2.21,;.96,-1.73,;-.56,-1.49,;-.8,.03,;-2.13,.8,;.57,.73,;.97,2.22,;2.46,2.62,;3.55,1.53,;3.15,.04,;1.66,-.36,;-4.5,-1.44,;-5.84,-2.21,;-7.17,-1.44,;-7.17,.1,;-5.84,.87,;-5.84,2.41,;-7.17,3.18,;-8.5,3.95,;-6.4,4.52,;-7.94,1.85,;-4.5,.1,;2.96,-1.89,;4.3,-2.65,)| Show InChI InChI=1S/C26H27F3N4O3/c1-34-19-7-9-24(10-8-19)15-18-6-5-17(16-3-2-4-20(13-16)36-26(27,28)29)14-21(18)25(24)22-32-35-12-11-33(22)23(30)31-25/h2-6,13-14,19H,7-12,15H2,1H3,(H2,30,31) | PDB
MMDB
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antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 2.19 | n/a | n/a | n/a | n/a | 4.5 | 25 |
Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160695
(US9045500, 17)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)c3ccc(cc23)C#N)C#CC2CC2)CC1 |t:16,(8.58,-2.57,;7.25,-3.34,;5.92,-2.57,;4.58,-3.34,;3.49,-2.26,;1.99,-1.88,;1.09,-3.13,;-.38,-2.65,;-1.71,-3.42,;-3.04,-2.65,;-3.04,-1.11,;-1.71,-.34,;-.38,-1.11,;1.09,-.64,;2.55,-.16,;2.55,1.38,;3.89,2.15,;1.09,1.85,;.46,3.26,;-1.07,3.42,;-1.97,2.18,;-1.35,.77,;.18,.61,;-3.46,2.58,;-4.95,2.97,;-4.38,-.34,;-5.71,.43,;-7.04,1.2,;-7.81,2.53,;-8.58,1.2,;3.33,-1.11,;4.42,-2.26,)| Show InChI InChI=1S/C28H27N3O/c1-32-22-10-12-27(13-11-22)16-21-8-6-19(5-4-18-2-3-18)14-24(21)28(27)25-15-20(17-29)7-9-23(25)26(30)31-28/h6-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H2,30,31) | PDB
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | 4.4 | n/a |
Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160710
(US9045500, 36)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)c3cc(ccc23)C#N)C#CC2CC2)CC1 |t:16,(8.61,-2.12,;7.27,-2.89,;5.94,-2.12,;4.85,-3.21,;3.51,-2.45,;1.97,-2.45,;1.07,-3.7,;-.4,-3.22,;-1.73,-3.99,;-3.07,-3.22,;-3.07,-1.68,;-1.73,-.91,;-.4,-1.68,;1.07,-1.2,;-.13,-.24,;.42,1.2,;-.35,2.54,;1.96,1.12,;3.05,2.21,;4.54,1.81,;4.93,.32,;3.85,-.76,;2.36,-.37,;5.63,2.9,;6.71,3.99,;-4.4,-.91,;-5.73,-.14,;-7.07,.63,;-7.84,1.96,;-8.61,.63,;3.06,-1.36,;4.4,-2.12,)| Show InChI InChI=1S/C28H27N3O/c1-32-22-10-12-27(13-11-22)16-21-8-6-19(5-4-18-2-3-18)15-25(21)28(27)24-9-7-20(17-29)14-23(24)26(30)31-28/h6-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H2,30,31) | PDB
MMDB
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UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4.09 | n/a | n/a | n/a | n/a | 4.4 | n/a |
Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160696
(US9045500, 18)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)c3ccc(cc23)C#N)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.72,-3.99,;7.32,-2.51,;5.83,-2.11,;5.43,-.62,;3.95,-.22,;2.86,-1.31,;1.95,-2.56,;.49,-2.08,;-.85,-2.85,;-2.18,-2.08,;-2.18,-.54,;-.85,.23,;.49,-.54,;1.95,-.07,;3.42,.41,;3.42,1.95,;4.75,2.72,;1.95,2.43,;1.33,3.83,;-.2,3.99,;-1.11,2.75,;-.48,1.34,;1.05,1.18,;-2.6,3.15,;-4.08,3.55,;-3.51,.23,;-4.85,1,;-6.18,1.77,;-6.95,3.1,;-7.72,1.77,;3.26,-2.8,;4.74,-3.2,)| Show InChI InChI=1S/C28H27N3O/c1-32-22-10-12-27(13-11-22)16-21-8-6-19(5-4-18-2-3-18)14-24(21)28(27)25-15-20(17-29)7-9-23(25)26(30)31-28/h6-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H2,30,31)/t22-,27-,28? | PDB
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UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | 4.4 | n/a |
Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160684
(US9045500, 6)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N3CC(F)(F)CN=C23)-c2cc(F)cc(Cl)c2)CC1 |t:16,25,(8.5,-1.78,;7.17,-2.55,;5.84,-1.78,;4.75,-2.87,;3.41,-2.11,;1.87,-2.11,;.96,-3.35,;-.5,-2.88,;-1.83,-3.65,;-3.17,-2.88,;-3.17,-1.34,;-1.83,-.57,;-.5,-1.34,;.96,-.86,;-.23,.11,;.32,1.55,;-.45,2.88,;1.86,1.47,;2.95,2.56,;4.43,2.16,;5.92,2.56,;4.83,3.65,;4.83,.67,;3.74,-.42,;2.26,-.02,;-4.5,-.57,;-4.5,.97,;-5.84,1.74,;-5.84,3.28,;-7.17,.97,;-7.17,-.57,;-8.5,-1.34,;-5.84,-1.34,;2.96,-1.02,;4.3,-1.78,)| Show InChI InChI=1S/C26H26ClF3N4O/c1-35-20-4-6-24(7-5-20)12-16-3-2-15(17-8-18(27)11-19(28)9-17)10-21(16)26(24)22-32-13-25(29,30)14-34(22)23(31)33-26/h2-3,8-11,20H,4-7,12-14H2,1H3,(H2,31,33) | PDB
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UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | 4.5 | 25 |
Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160707
(US9045500, 33)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)c3c2cccc3F)C#CC2CC2)CC1 |t:16,(8.58,-2.99,;7.25,-3.76,;5.92,-2.99,;4.58,-3.76,;3.49,-2.68,;1.99,-2.3,;1.09,-3.55,;-.38,-3.07,;-1.71,-3.84,;-3.04,-3.07,;-3.04,-1.53,;-1.71,-.76,;-.38,-1.53,;1.09,-1.06,;-.11,-.09,;.44,1.35,;-.33,2.68,;1.98,1.27,;2.38,-.22,;3.87,-.62,;4.96,.47,;4.56,1.96,;3.07,2.36,;2.67,3.84,;-4.38,-.76,;-5.71,.01,;-7.04,.78,;-7.81,2.11,;-8.58,.78,;3.33,-1.53,;4.42,-2.68,)| Show InChI InChI=1S/C27H27FN2O/c1-31-20-11-13-26(14-12-20)16-19-10-9-18(8-7-17-5-6-17)15-22(19)27(26)21-3-2-4-23(28)24(21)25(29)30-27/h2-4,9-10,15,17,20H,5-6,11-14,16H2,1H3,(H2,29,30) | PDB
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| 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 Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160697
(US9045500, 19)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)c3ccc(cc23)C#N)C#CC2CC2)CC1 |r,wD:5.5,13.15,2.1,t:16,(7.18,-3.83,;6.78,-2.35,;5.3,-1.95,;4.9,-.46,;3.41,-.06,;2.32,-1.15,;1.41,-2.4,;-.05,-1.92,;-1.38,-2.69,;-2.72,-1.92,;-2.72,-.38,;-1.38,.39,;-.05,-.38,;1.41,.09,;.22,1.06,;.77,2.5,;,3.83,;2.31,2.42,;3.4,3.51,;4.88,3.11,;5.28,1.62,;4.19,.53,;2.71,.93,;6.77,1.22,;8.26,.83,;-4.05,.39,;-5.38,1.16,;-6.72,1.93,;-7.49,3.26,;-8.26,1.93,;2.72,-2.64,;4.21,-3.04,)| Show InChI InChI=1S/C28H27N3O/c1-32-22-10-12-27(13-11-22)16-21-8-6-19(5-4-18-2-3-18)14-24(21)28(27)25-15-20(17-29)7-9-23(25)26(30)31-28/h6-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H2,30,31)/t22-,27-,28-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 5.90 | n/a | n/a | n/a | n/a | 4.4 | n/a |
Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160693
(US9045500, 15)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)c3ccccc23)-c2cccc(c2)C#N)CC1 |t:16,(7.84,-2.37,;6.5,-3.14,;5.17,-2.37,;4.08,-3.46,;2.74,-2.69,;1.2,-2.69,;.3,-3.94,;-1.17,-3.47,;-2.5,-4.23,;-3.84,-3.47,;-3.84,-1.93,;-2.5,-1.15,;-1.17,-1.93,;.3,-1.45,;-.9,-.48,;-.35,.96,;-1.12,2.29,;1.19,.88,;2.28,1.97,;3.77,1.57,;4.16,.08,;3.08,-1.01,;1.59,-.61,;-5.17,-1.15,;-6.5,-1.93,;-7.84,-1.15,;-7.84,.38,;-6.5,1.15,;-5.17,.38,;-6.5,2.69,;-6.5,4.23,;2.29,-1.61,;3.63,-2.37,)| Show InChI InChI=1S/C29H27N3O/c1-33-23-11-13-28(14-12-23)17-22-10-9-21(20-6-4-5-19(15-20)18-30)16-26(22)29(28)25-8-3-2-7-24(25)27(31)32-29/h2-10,15-16,23H,11-14,17H2,1H3,(H2,31,32) | PDB
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| PC cid
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UniChem
Similars
| US Patent
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | 4.4 | n/a |
Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160705
(US9045500, 27)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)c3ccc(cc23)C(F)(F)F)C#CC2CC2)CC1 |t:16,(8.58,-2.41,;7.25,-3.18,;5.92,-2.41,;4.58,-3.18,;3.49,-2.1,;1.99,-1.72,;1.09,-2.97,;-.38,-2.49,;-1.71,-3.26,;-3.04,-2.49,;-3.04,-.95,;-1.71,-.18,;-.38,-.95,;1.09,-.48,;-.11,.49,;.44,1.93,;-.33,3.26,;1.98,1.85,;3.07,2.94,;4.56,2.54,;4.96,1.05,;3.87,-.04,;2.38,.36,;6.44,.65,;7.93,.25,;6.84,2.14,;6.05,-.83,;-4.38,-.18,;-5.71,.59,;-7.04,1.36,;-7.81,2.69,;-8.58,1.36,;3.33,-.95,;4.42,-2.1,)| Show InChI InChI=1S/C28H27F3N2O/c1-34-21-10-12-26(13-11-21)16-19-7-6-18(5-4-17-2-3-17)14-23(19)27(26)24-15-20(28(29,30)31)8-9-22(24)25(32)33-27/h6-9,14-15,17,21H,2-3,10-13,16H2,1H3,(H2,32,33) | PDB
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 6.5 | n/a | n/a | n/a | n/a | 4.4 | n/a |
Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160686
(US9045500, 8)Show SMILES CCC1CN=C2N(C1)C(N)=NC21c2cc(ccc2CC11CCC(CC1)OC)-c1cc(F)cc(Cl)c1 |c:4,10,(7.01,3.03,;5.52,3.43,;4.43,2.34,;4.83,.85,;3.74,-.24,;2.26,.16,;1.86,1.65,;2.95,2.74,;.32,1.73,;-.45,3.06,;-.23,.29,;.96,-.68,;-.5,-1.15,;-1.83,-.38,;-3.17,-1.15,;-3.17,-2.69,;-1.83,-3.47,;-.5,-2.69,;.96,-3.17,;1.87,-1.93,;3.41,-1.93,;4.75,-2.69,;5.84,-1.6,;4.3,-1.6,;2.96,-.84,;7.17,-2.37,;8.5,-1.6,;-4.5,-.38,;-4.5,1.15,;-5.84,1.93,;-5.84,3.47,;-7.17,1.15,;-7.17,-.38,;-8.5,-1.15,;-5.84,-1.15,)| Show InChI InChI=1S/C28H32ClFN4O/c1-3-17-15-32-25-28(33-26(31)34(25)16-17)24-12-18(20-10-21(29)13-22(30)11-20)4-5-19(24)14-27(28)8-6-23(35-2)7-9-27/h4-5,10-13,17,23H,3,6-9,14-16H2,1-2H3,(H2,31,33) | PDB
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 7.5 | n/a | n/a | n/a | n/a | 4.5 | 25 |
Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160681
(US9045500, 3)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N3CCCN=C23)-c2cc(F)cc(Cl)c2)CC1 |t:16,23,(8.5,-1.7,;7.17,-2.47,;5.84,-1.7,;4.75,-2.79,;3.41,-2.03,;1.87,-2.03,;.96,-3.27,;-.5,-2.8,;-1.83,-3.57,;-3.17,-2.8,;-3.17,-1.26,;-1.83,-.49,;-.5,-1.26,;.96,-.78,;-.56,-.54,;-.8,.98,;-2.13,1.75,;.57,1.68,;.97,3.17,;2.46,3.57,;3.55,2.48,;3.15,.99,;1.66,.59,;-4.5,-.49,;-4.5,1.05,;-5.84,1.82,;-5.84,3.36,;-7.17,1.05,;-7.17,-.49,;-8.5,-1.26,;-5.84,-1.26,;2.96,-.94,;4.3,-1.7,)| Show InChI InChI=1S/C26H28ClFN4O/c1-33-21-5-7-25(8-6-21)15-17-4-3-16(18-11-19(27)14-20(28)12-18)13-22(17)26(25)23-30-9-2-10-32(23)24(29)31-26/h3-4,11-14,21H,2,5-10,15H2,1H3,(H2,29,31) | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160706
(US9045500, 28)Show SMILES COC1CCC2(Cc3ccc(OCC4CC4)cc3C22N=C(N)c3ccccc23)CC1 |t:22,(8.58,-2.41,;7.25,-3.18,;5.92,-2.41,;4.58,-3.18,;3.49,-2.1,;1.99,-1.72,;1.09,-2.97,;-.38,-2.49,;-1.71,-3.26,;-3.04,-2.49,;-3.04,-.95,;-4.38,-.18,;-5.71,-.95,;-7.04,-.18,;-7.81,1.15,;-8.58,-.18,;-1.71,-.18,;-.38,-.95,;1.09,-.48,;-.11,.49,;.44,1.93,;-.33,3.26,;1.98,1.85,;3.07,2.94,;4.56,2.54,;4.96,1.05,;3.87,-.04,;2.38,.36,;3.33,-.95,;4.42,-2.1,)| Show InChI InChI=1S/C26H30N2O2/c1-29-19-10-12-25(13-11-19)15-18-8-9-20(30-16-17-6-7-17)14-23(18)26(25)22-5-3-2-4-21(22)24(27)28-26/h2-5,8-9,14,17,19H,6-7,10-13,15-16H2,1H3,(H2,27,28) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160708
(US9045500, 34)Show SMILES COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)c3c2cccc3F)CC1 |t:22,(8.61,-1.98,;7.27,-2.75,;5.94,-1.98,;4.85,-3.07,;3.51,-2.3,;1.97,-2.3,;1.07,-3.55,;-.4,-3.07,;-1.73,-3.84,;-3.07,-3.07,;-3.07,-1.53,;-4.4,-.76,;-5.73,-1.53,;-7.07,-.76,;-7.84,.57,;-8.61,-.76,;-1.73,-.76,;-.4,-1.53,;1.07,-1.06,;-.13,-.09,;.42,1.35,;-.35,2.68,;1.96,1.27,;2.36,-.22,;3.85,-.62,;4.93,.47,;4.54,1.96,;3.05,2.36,;2.65,3.84,;3.06,-1.22,;4.4,-1.98,)| Show InChI InChI=1S/C27H31FN2O/c1-31-20-11-13-26(14-12-20)16-19-10-9-18(8-7-17-5-6-17)15-22(19)27(26)21-3-2-4-23(28)24(21)25(29)30-27/h2-4,9-10,15,17,20H,5-8,11-14,16H2,1H3,(H2,29,30) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160683
(US9045500, 5)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N3CCCN=C23)-c2cccnc2)CC1 |t:16,23,(7.84,-1.4,;6.5,-2.17,;5.17,-1.4,;4.08,-2.49,;2.74,-1.72,;1.2,-1.72,;.3,-2.97,;-1.17,-2.49,;-2.5,-3.26,;-3.84,-2.49,;-3.84,-.95,;-2.5,-.18,;-1.17,-.95,;.3,-.48,;-.9,.49,;-.35,1.93,;-1.12,3.26,;1.19,1.85,;2.28,2.94,;3.77,2.54,;4.16,1.05,;3.08,-.04,;1.59,.36,;-5.17,-.18,;-6.5,-.95,;-7.84,-.18,;-7.84,1.36,;-6.5,2.13,;-5.17,1.36,;2.29,-.63,;3.63,-1.4,)| Show InChI InChI=1S/C25H29N5O/c1-31-20-7-9-24(10-8-20)15-18-6-5-17(19-4-2-11-27-16-19)14-21(18)25(24)22-28-12-3-13-30(22)23(26)29-25/h2,4-6,11,14,16,20H,3,7-10,12-13,15H2,1H3,(H2,26,29) | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160692
(US9045500, 14)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)c3ccccc23)C#CC2CC2)CC1 |t:16,(8.49,-.43,;7.16,-1.2,;5.83,-.43,;5.06,-1.76,;3.57,-1.34,;2.09,-1.76,;1.18,-3,;-.28,-2.53,;-1.62,-3.3,;-2.95,-2.53,;-2.95,-.99,;-1.62,-.22,;-.28,-.99,;1.18,-.51,;-.23,.11,;-.07,1.64,;-1.4,2.41,;1.44,1.97,;2.21,3.3,;3.75,3.3,;4.52,1.97,;3.75,.63,;2.21,.63,;-4.29,-.22,;-5.62,.55,;-6.95,1.32,;-7.72,2.65,;-8.49,1.32,;2.86,-.43,;4.34,-.85,)| Show InChI InChI=1S/C27H28N2O/c1-30-21-12-14-26(15-13-21)17-20-11-10-19(9-8-18-6-7-18)16-24(20)27(26)23-5-3-2-4-22(23)25(28)29-27/h2-5,10-11,16,18,21H,6-7,12-15,17H2,1H3,(H2,28,29) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160687
(US9045500, 9)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N3CC(F)(F)CN=C23)C#CC2CC2)CC1 |t:16,25,(8.61,-1.78,;7.27,-2.55,;5.94,-1.78,;4.85,-2.87,;3.51,-2.11,;1.97,-2.11,;1.07,-3.35,;-.4,-2.88,;-1.73,-3.65,;-3.07,-2.88,;-3.07,-1.34,;-1.73,-.57,;-.4,-1.34,;1.07,-.86,;-.13,.11,;.42,1.55,;-.35,2.88,;1.96,1.47,;3.05,2.56,;4.54,2.16,;4.93,3.65,;6.02,1.76,;4.93,.67,;3.85,-.42,;2.36,-.02,;-4.4,-.57,;-5.73,.2,;-7.07,.97,;-7.84,2.31,;-8.61,.97,;3.06,-1.02,;4.4,-1.78,)| Show InChI InChI=1S/C25H28F2N4O/c1-32-19-8-10-23(11-9-19)13-18-7-6-17(5-4-16-2-3-16)12-20(18)25(23)21-29-14-24(26,27)15-31(21)22(28)30-25/h6-7,12,16,19H,2-3,8-11,13-15H2,1H3,(H2,28,30) | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160698
(US9045500, 20)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)c3ccc(cc23)C#N)-c2cc(F)cc(Cl)c2)CC1 |t:16,(8.48,-2.61,;7.15,-3.38,;5.81,-2.61,;4.48,-3.38,;3.38,-2.3,;1.89,-1.93,;.99,-3.17,;-.48,-2.69,;-1.81,-3.47,;-3.15,-2.69,;-3.15,-1.15,;-1.81,-.38,;-.48,-1.15,;.99,-.68,;-.21,.29,;.34,1.73,;-.43,3.06,;1.88,1.65,;2.97,2.74,;4.46,2.34,;4.85,.85,;3.76,-.24,;2.28,.16,;6.34,.45,;7.83,.05,;-4.48,-.38,;-5.81,-1.15,;-7.15,-.38,;-8.48,-1.15,;-7.15,1.15,;-5.81,1.93,;-5.81,3.47,;-4.48,1.15,;3.22,-1.15,;4.32,-2.3,)| Show InChI InChI=1S/C29H25ClFN3O/c1-35-23-6-8-28(9-7-23)15-19-4-3-18(20-11-21(30)14-22(31)12-20)13-25(19)29(28)26-10-17(16-32)2-5-24(26)27(33)34-29/h2-5,10-14,23H,6-9,15H2,1H3,(H2,33,34) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160709
(US9045500, 35)Show SMILES COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)c3cc(ccc23)C#N)CC1 |t:17| Show InChI InChI=1S/C23H22BrN3O/c1-28-17-6-8-22(9-7-17)12-15-3-4-16(24)11-20(15)23(22)19-5-2-14(13-25)10-18(19)21(26)27-23/h2-5,10-11,17H,6-9,12H2,1H3,(H2,26,27) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160682
(US9045500, 4)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N3CCCN=C23)C#CC2CC2)CC1 |t:16,23,(8.61,-1.4,;7.27,-2.17,;5.94,-1.4,;4.85,-2.49,;3.51,-1.72,;1.97,-1.72,;1.07,-2.97,;-.4,-2.49,;-1.73,-3.26,;-3.07,-2.49,;-3.07,-.95,;-1.73,-.18,;-.4,-.95,;1.07,-.48,;-.13,.49,;.42,1.93,;-.35,3.26,;1.96,1.85,;3.05,2.94,;4.54,2.54,;4.93,1.05,;3.85,-.04,;2.36,.36,;-4.4,-.18,;-5.73,.59,;-7.07,1.36,;-7.84,2.69,;-8.61,1.36,;3.06,-.63,;4.4,-1.4,)| Show InChI InChI=1S/C25H30N4O/c1-30-20-9-11-24(12-10-20)16-19-8-7-18(6-5-17-3-4-17)15-21(19)25(24)22-27-13-2-14-29(22)23(26)28-25/h7-8,15,17,20H,2-4,9-14,16H2,1H3,(H2,26,28) | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160703
(US9045500, 25)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)c3ccc(OC)cc23)C#CC2CC2)CC1 |t:16,(8.58,-2.41,;7.25,-3.18,;5.92,-2.41,;4.58,-3.18,;3.49,-2.1,;1.99,-1.72,;1.09,-2.97,;-.38,-2.49,;-1.71,-3.26,;-3.04,-2.49,;-3.04,-.95,;-1.71,-.18,;-.38,-.95,;1.09,-.48,;-.11,.49,;.44,1.93,;-.33,3.26,;1.98,1.85,;3.07,2.94,;4.56,2.54,;4.96,1.05,;6.44,.65,;7.53,1.74,;3.87,-.04,;2.38,.36,;-4.38,-.18,;-5.71,.59,;-7.04,1.36,;-7.81,2.69,;-8.58,1.36,;3.33,-.95,;4.42,-2.1,)| Show InChI InChI=1S/C28H30N2O2/c1-31-21-11-13-27(14-12-21)17-20-8-7-19(6-5-18-3-4-18)15-24(20)28(27)25-16-22(32-2)9-10-23(25)26(29)30-28/h7-10,15-16,18,21H,3-4,11-14,17H2,1-2H3,(H2,29,30) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160694
(US9045500, 16)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)c3ccccc23)-c2cncc(c2)C(F)(F)F)CC1 |t:16,(7.92,-3.38,;6.58,-4.15,;5.25,-3.38,;3.92,-4.15,;2.82,-3.07,;1.33,-2.69,;.42,-3.94,;-1.04,-3.47,;-2.38,-4.23,;-3.71,-3.47,;-3.71,-1.93,;-2.38,-1.15,;-1.04,-1.93,;.42,-1.45,;-.77,-.48,;-.22,.96,;-.99,2.29,;1.32,.88,;2.4,1.97,;3.89,1.57,;4.29,.08,;3.2,-1.01,;1.71,-.61,;-5.04,-1.15,;-6.38,-1.93,;-7.71,-1.15,;-7.71,.38,;-6.38,1.15,;-5.04,.38,;-6.38,2.69,;-6.38,4.23,;-4.84,2.69,;-7.92,2.69,;2.66,-1.93,;3.76,-3.07,)| Show InChI InChI=1S/C28H26F3N3O/c1-35-21-8-10-26(11-9-21)14-18-7-6-17(19-12-20(16-33-15-19)28(29,30)31)13-24(18)27(26)23-5-3-2-4-22(23)25(32)34-27/h2-7,12-13,15-16,21H,8-11,14H2,1H3,(H2,32,34) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160691
(US9045500, 13)Show SMILES COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)c3ccccc23)CC1 |t:17,(6.39,-.45,;5.06,-1.22,;3.72,-.45,;2.95,-1.79,;1.46,-1.36,;-.02,-1.79,;-.92,-3.03,;-2.39,-2.56,;-3.72,-3.33,;-5.06,-2.56,;-5.06,-1.02,;-6.39,-.25,;-3.72,-.25,;-2.39,-1.02,;-.92,-.54,;.33,.55,;-.22,1.99,;.55,3.33,;-1.76,1.91,;-2.85,3,;-4.34,2.6,;-4.74,1.11,;-3.65,.03,;-2.16,.42,;.75,-.45,;2.24,-.88,)| Show InChI InChI=1S/C22H23BrN2O/c1-26-16-8-10-21(11-9-16)13-14-6-7-15(23)12-19(14)22(21)18-5-3-2-4-17(18)20(24)25-22/h2-7,12,16H,8-11,13H2,1H3,(H2,24,25) | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160704
(US9045500, 26)Show SMILES COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)c3ccc(cc23)C(F)(F)F)CC1 |t:17,(6.57,-1.82,;5.24,-2.59,;3.9,-1.82,;2.57,-2.59,;1.48,-1.51,;-.02,-1.13,;-.57,-2.57,;-2.11,-2.49,;-3.2,-3.58,;-4.69,-3.18,;-5.08,-1.69,;-6.57,-1.29,;-3.99,-.6,;-2.51,-1,;-1.22,-.16,;-2.41,.81,;-1.86,2.24,;-2.63,3.58,;-.32,2.16,;.77,3.25,;2.25,2.85,;2.65,1.37,;1.56,.28,;.08,.68,;4.14,.97,;5.63,.57,;4.54,2.46,;3.74,-.52,;1.31,-.36,;2.41,-1.51,)| Show InChI InChI=1S/C23H22BrF3N2O/c1-30-16-6-8-21(9-7-16)12-13-2-4-15(24)11-18(13)22(21)19-10-14(23(25,26)27)3-5-17(19)20(28)29-22/h2-5,10-11,16H,6-9,12H2,1H3,(H2,28,29) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160699
(US9045500, 21)Show SMILES COC1CCC2(CC1)Oc1ccc(cc1C21N=C(N)c2ccccc12)C#CC1CC1 |t:19,(8.58,-2.41,;7.25,-3.18,;5.92,-2.41,;4.58,-3.18,;3.49,-2.1,;1.99,-1.72,;3.33,-.95,;4.42,-2.1,;1.09,-2.97,;-.38,-2.49,;-1.71,-3.26,;-3.04,-2.49,;-3.04,-.95,;-1.71,-.18,;-.38,-.95,;1.09,-.48,;-.11,.49,;.44,1.93,;-.33,3.26,;1.98,1.85,;3.07,2.94,;4.56,2.54,;4.96,1.05,;3.87,-.04,;2.38,.36,;-4.38,-.18,;-5.71,.59,;-7.04,1.36,;-7.81,2.69,;-8.58,1.36,)| Show InChI InChI=1S/C26H26N2O2/c1-29-19-12-14-25(15-13-19)26(21-5-3-2-4-20(21)24(27)28-26)22-16-18(9-8-17-6-7-17)10-11-23(22)30-25/h2-5,10-11,16-17,19H,6-7,12-15H2,1H3,(H2,27,28) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160701
(US9045500, 23)Show SMILES COC1CCC2(CC1)Oc1ccc(Cl)cc1C21N=C(N)c2ccc(cc12)C#N |t:20,(6.48,-2.41,;5.15,-3.18,;3.81,-2.41,;2.48,-3.18,;1.38,-2.1,;-.11,-1.72,;1.22,-.95,;2.32,-2.1,;-1.01,-2.97,;-2.48,-2.49,;-3.81,-3.26,;-5.15,-2.49,;-5.15,-.95,;-6.48,-.18,;-3.81,-.18,;-2.48,-.95,;-1.01,-.48,;-2.21,.49,;-1.66,1.93,;-2.43,3.26,;-.12,1.85,;.97,2.94,;2.45,2.54,;2.85,1.05,;1.76,-.04,;.28,.36,;4.34,.65,;5.83,.26,)| Show InChI InChI=1S/C22H20ClN3O2/c1-27-15-6-8-21(9-7-15)22(18-11-14(23)3-5-19(18)28-21)17-10-13(12-24)2-4-16(17)20(25)26-22/h2-5,10-11,15H,6-9H2,1H3,(H2,25,26) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160689
(US9045500, 11)Show SMILES COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)N3CC4(CC4)CN=C23)CC1 |t:17,27,(6.46,-2.47,;4.97,-2.87,;3.88,-1.78,;2.79,-2.87,;1.45,-2.11,;-.09,-2.11,;-.99,-3.35,;-2.46,-2.88,;-3.79,-3.65,;-5.12,-2.88,;-5.12,-1.34,;-6.46,-.57,;-3.79,-.57,;-2.46,-1.34,;-.99,-.86,;-2.19,.11,;-1.64,1.55,;-2.41,2.88,;-.1,1.47,;.99,2.56,;2.48,2.16,;3.97,2.56,;2.88,3.65,;2.88,.67,;1.79,-.42,;.3,-.02,;1,-1.02,;2.34,-1.78,)| Show InChI InChI=1S/C22H27BrN4O/c1-28-16-4-6-21(7-5-16)11-14-2-3-15(23)10-17(14)22(21)18-25-12-20(8-9-20)13-27(18)19(24)26-22/h2-3,10,16H,4-9,11-13H2,1H3,(H2,24,26) | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160700
(US9045500, 22)Show SMILES COC1CCC2(CC1)Oc1ccc(Cl)cc1C21N=C(N)c2ccccc12 |t:20,(6.48,-2.41,;5.15,-3.18,;3.81,-2.41,;2.48,-3.18,;1.38,-2.1,;-.11,-1.72,;1.22,-.95,;2.32,-2.1,;-1.01,-2.97,;-2.48,-2.49,;-3.81,-3.26,;-5.15,-2.49,;-5.15,-.95,;-6.48,-.18,;-3.81,-.18,;-2.48,-.95,;-1.01,-.48,;-2.21,.49,;-1.66,1.93,;-2.43,3.26,;-.12,1.85,;.97,2.94,;2.45,2.54,;2.85,1.05,;1.76,-.04,;.28,.36,)| Show InChI InChI=1S/C21H21ClN2O2/c1-25-14-8-10-20(11-9-14)21(17-12-13(22)6-7-18(17)26-20)16-5-3-2-4-15(16)19(23)24-21/h2-7,12,14H,8-11H2,1H3,(H2,23,24) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160688
(US9045500, 10)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N3CC4(CC4)CN=C23)C#CC2CC2)CC1 |t:16,26,(8.61,-1.78,;7.27,-2.55,;5.94,-1.78,;4.85,-2.87,;3.51,-2.11,;1.97,-2.11,;1.07,-3.35,;-.4,-2.88,;-1.73,-3.65,;-3.07,-2.88,;-3.07,-1.34,;-1.73,-.57,;-.4,-1.34,;1.07,-.86,;-.13,.11,;.42,1.55,;-.35,2.88,;1.96,1.47,;3.05,2.56,;4.54,2.16,;6.02,2.56,;4.93,3.65,;4.93,.67,;3.85,-.42,;2.36,-.02,;-4.4,-.57,;-5.73,.2,;-7.07,.97,;-7.84,2.31,;-8.61,.97,;3.06,-1.02,;4.4,-1.78,)| Show InChI InChI=1S/C27H32N4O/c1-32-21-8-10-26(11-9-21)15-20-7-6-19(5-4-18-2-3-18)14-22(20)27(26)23-29-16-25(12-13-25)17-31(23)24(28)30-27/h6-7,14,18,21H,2-3,8-13,15-17H2,1H3,(H2,28,30) | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160702
(US9045500, 24)Show SMILES COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)c3ccc(OC)cc23)CC1 |t:17,(6.48,-2.89,;5.15,-3.66,;3.81,-2.89,;2.48,-3.66,;1.38,-2.58,;-.11,-2.2,;-1.01,-3.45,;-2.48,-2.97,;-3.81,-3.74,;-5.15,-2.97,;-5.15,-1.43,;-6.48,-.66,;-3.81,-.66,;-2.48,-1.43,;-1.01,-.96,;.45,-.48,;.45,1.06,;1.78,1.83,;-1.01,1.53,;-1.64,2.94,;-3.17,3.1,;-4.08,1.86,;-5.57,2.26,;-5.96,3.74,;-3.45,.45,;-1.92,.29,;1.22,-1.43,;2.32,-2.58,)| Show InChI InChI=1S/C23H25BrN2O2/c1-27-16-7-9-22(10-8-16)13-14-3-4-15(24)11-19(14)23(22)20-12-17(28-2)5-6-18(20)21(25)26-23/h3-6,11-12,16H,7-10,13H2,1-2H3,(H2,25,26) | PDB
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Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160685
(US9045500, 7)Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N3CC(C)(C)CN=C23)-c2cc(F)cc(Cl)c2)CC1 |t:16,25,(8.5,-1.78,;7.17,-2.55,;5.84,-1.78,;4.75,-2.87,;3.41,-2.11,;1.87,-2.11,;.96,-3.35,;-.5,-2.88,;-1.83,-3.65,;-3.17,-2.88,;-3.17,-1.34,;-1.83,-.57,;-.5,-1.34,;.96,-.86,;-.23,.11,;.32,1.55,;-.45,2.88,;1.86,1.47,;2.95,2.56,;4.43,2.16,;5.92,1.76,;4.83,3.65,;4.83,.67,;3.74,-.42,;2.26,-.02,;-4.5,-.57,;-4.5,.97,;-5.84,1.74,;-5.84,3.28,;-7.17,.97,;-7.17,-.57,;-8.5,-1.34,;-5.84,-1.34,;2.96,-1.02,;4.3,-1.78,)| Show InChI InChI=1S/C28H32ClFN4O/c1-26(2)15-32-24-28(33-25(31)34(24)16-26)23-12-17(19-10-20(29)13-21(30)11-19)4-5-18(23)14-27(28)8-6-22(35-3)7-9-27/h4-5,10-13,22H,6-9,14-16H2,1-3H3,(H2,31,33) | PDB
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Vitae Pharmaceuticals, Inc.
US Patent
| Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.... |
US Patent US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM160690
(US9045500, 12)Show SMILES COC1CCC2(Cc3ccc(OC)cc3C22N=C(N)N3C2CCCC3C(F)(F)F)CC1 |t:18,(6.76,-4.84,;5.27,-4.44,;4.87,-2.96,;3.54,-3.73,;2.44,-2.64,;.95,-2.27,;.04,-3.52,;-1.42,-3.04,;-2.76,-3.81,;-4.09,-3.04,;-4.09,-1.5,;-5.42,-.73,;-6.76,-1.5,;-2.76,-.73,;-1.42,-1.5,;.04,-1.02,;-.86,.22,;.04,1.47,;-.73,2.8,;1.51,.99,;1.51,-.55,;2.84,-1.32,;4.17,-.55,;4.17,.99,;2.84,1.76,;2.84,3.3,;1.51,4.07,;4.17,4.07,;2.84,4.84,;2.28,-1.5,;3.38,-2.64,)| Show InChI InChI=1S/C23H30F3N3O2/c1-30-15-8-10-21(11-9-15)13-14-6-7-16(31-2)12-17(14)22(21)18-4-3-5-19(23(24,25)26)29(18)20(27)28-22/h6-7,12,15,18-19H,3-5,8-11,13H2,1-2H3,(H2,27,28) | PDB
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| n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | 4.4 | n/a |
Vitae Pharmaceuticals, Inc.
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 US9045500 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73B8 |
More data for this
Ligand-Target Pair | |
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