Found 18 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 |
|---|
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155152
(US9000185, 8)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC4CC4)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(8.65,-3.04,;7.88,-1.7,;6.34,-1.7,;5.57,-.37,;4.03,-.37,;3.26,-1.7,;2.36,-2.95,;.89,-2.47,;-.44,-3.24,;-1.78,-2.47,;-1.78,-.93,;-3.11,-.16,;-4.44,-.93,;-5.78,-.16,;-7.11,-.93,;-8.65,-.93,;-7.88,-2.27,;-.44,-.16,;.89,-.93,;2.36,-.46,;1.11,.45,;1.59,1.91,;.82,3.24,;3.13,1.91,;3.9,3.24,;3.6,.45,;4.03,-3.04,;5.57,-3.04,)| Show InChI InChI=1S/C23H31N3O2/c1-15-21(24)26-23(25-15)20-13-19(28-12-9-16-3-4-16)6-5-17(20)14-22(23)10-7-18(27-2)8-11-22/h5-6,13,16,18H,3-4,7-12,14H2,1-2H3,(H2,24,26)/t18-,22-,23? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | 37 |
AstraZeneca AB
US Patent
| Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155147
(US9000185, 4, isomer 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4)cc3[C@@]22N=C(C)C(N)=N2)CC1 |r,wU:18.21,wD:5.5,2.1,c:26,t:22,(7.98,-3.04,;7.21,-1.7,;5.67,-1.7,;4.9,-.37,;3.36,-.37,;2.59,-1.7,;1.69,-2.95,;.22,-2.47,;-1.11,-3.24,;-2.44,-2.47,;-2.44,-.93,;-3.78,-.16,;-5.11,-.93,;-6.44,-.16,;-7.21,1.17,;-7.98,-.16,;-1.11,-.16,;.22,-.93,;1.69,-.46,;.44,.45,;.92,1.91,;.15,3.24,;2.46,1.91,;3.23,3.24,;2.93,.45,;3.36,-3.04,;4.9,-3.04,)| Show InChI InChI=1S/C22H29N3O2/c1-14-20(23)25-22(24-14)19-11-18(27-13-15-3-4-15)6-5-16(19)12-21(22)9-7-17(26-2)8-10-21/h5-6,11,15,17H,3-4,7-10,12-13H2,1-2H3,(H2,23,25)/t17-,21-,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | 37 |
AstraZeneca AB
US Patent
| Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155150
(US9000185, 7, isomer 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCC4)cc3[C@@]22N=C(C)C(N)=N2)CC1 |r,wU:19.22,wD:5.5,2.1,c:27,t:23,(7.49,-3.23,;6.72,-1.9,;5.18,-1.9,;4.41,-.57,;2.87,-.57,;2.1,-1.9,;1.2,-3.14,;-.27,-2.67,;-1.6,-3.44,;-2.94,-2.67,;-2.94,-1.13,;-4.27,-.36,;-4.27,1.18,;-5.6,1.95,;-6,3.44,;-7.49,3.04,;-7.09,1.55,;-1.6,-.36,;-.27,-1.13,;1.2,-.65,;-.05,.25,;.43,1.72,;-.34,3.05,;1.97,1.72,;2.74,3.05,;2.44,.25,;2.87,-3.23,;4.41,-3.23,)| Show InChI InChI=1S/C23H31N3O2/c1-15-21(24)26-23(25-15)20-12-19(28-14-16-4-3-5-16)7-6-17(20)13-22(23)10-8-18(27-2)9-11-22/h6-7,12,16,18H,3-5,8-11,13-14H2,1-2H3,(H2,24,26)/t18-,22-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | 37 |
AstraZeneca AB
US Patent
| Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM136898
(US10231967, Example 126 | US8865911, 126 | US90001...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCC4)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.49,-3.23,;6.72,-1.9,;5.18,-1.9,;4.41,-.57,;2.87,-.57,;2.1,-1.9,;1.2,-3.14,;-.27,-2.67,;-1.6,-3.44,;-2.94,-2.67,;-2.94,-1.13,;-4.27,-.36,;-4.27,1.18,;-5.6,1.95,;-6,3.44,;-7.49,3.04,;-7.09,1.55,;-1.6,-.36,;-.27,-1.13,;1.2,-.65,;-.05,.25,;.43,1.72,;-.34,3.05,;1.97,1.72,;2.74,3.05,;2.44,.25,;2.87,-3.23,;4.41,-3.23,)| Show InChI InChI=1S/C23H31N3O2/c1-15-21(24)26-23(25-15)20-12-19(28-14-16-4-3-5-16)7-6-17(20)13-22(23)10-8-18(27-2)9-11-22/h6-7,12,16,18H,3-5,8-11,13-14H2,1-2H3,(H2,24,26)/t18-,22-,23? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | 37 |
AstraZeneca AB
US Patent
| Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155146
(US9000185, 3)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:26,t:22,(7.98,-3.04,;7.21,-1.7,;5.67,-1.7,;4.9,-.37,;3.36,-.37,;2.59,-1.7,;1.69,-2.95,;.22,-2.47,;-1.11,-3.24,;-2.44,-2.47,;-2.44,-.93,;-3.78,-.16,;-5.11,-.93,;-6.44,-.16,;-7.21,1.17,;-7.98,-.16,;-1.11,-.16,;.22,-.93,;1.69,-.46,;.44,.45,;.92,1.91,;.15,3.24,;2.46,1.91,;3.23,3.24,;2.93,.45,;3.36,-3.04,;4.9,-3.04,)| Show InChI InChI=1S/C22H29N3O2/c1-14-20(23)25-22(24-14)19-11-18(27-13-15-3-4-15)6-5-16(19)12-21(22)9-7-17(26-2)8-10-21/h5-6,11,15,17H,3-4,7-10,12-13H2,1-2H3,(H2,23,25)/t17-,21-,22? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | 37 |
AstraZeneca AB
US Patent
| Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155149
(US9000185, 5)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:28,t:24,(7.98,-3.04,;7.21,-1.7,;5.67,-1.7,;4.9,-.37,;3.36,-.37,;2.59,-1.7,;1.69,-2.95,;.22,-2.47,;-1.11,-3.24,;-2.44,-2.47,;-2.44,-.93,;-3.78,-.16,;-5.11,-.93,;-6.44,-.16,;-7.98,-.16,;-7.21,1.17,;-7.98,2.5,;-6.44,2.5,;-1.11,-.16,;.22,-.93,;1.69,-.46,;.44,.45,;.92,1.91,;.15,3.24,;2.46,1.91,;3.23,3.24,;2.93,.45,;3.36,-3.04,;4.9,-3.04,)| Show InChI InChI=1S/C22H27F2N3O2/c1-13-19(25)27-22(26-13)18-9-17(29-12-15-11-21(15,23)24)4-3-14(18)10-20(22)7-5-16(28-2)6-8-20/h3-4,9,15-16H,5-8,10-12H2,1-2H3,(H2,25,27)/t15?,16-,20-,22? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | 37 |
AstraZeneca AB
US Patent
| Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155144
(US9000185, 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4(C)CC4)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-5.21,-.93,;-6.55,-.16,;-7.88,-.93,;-7.32,1.17,;-5.78,1.17,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;-.02,3.2,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C23H31N3O2/c1-15-20(24)26-23(25-15)19-12-18(28-14-21(2)10-11-21)5-4-16(19)13-22(23)8-6-17(27-3)7-9-22/h4-5,12,17H,6-11,13-14H2,1-3H3,(H2,24,26)/t17-,22-,23? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | 37 |
AstraZeneca AB
US Patent
| Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155152
(US9000185, 8)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC4CC4)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(8.65,-3.04,;7.88,-1.7,;6.34,-1.7,;5.57,-.37,;4.03,-.37,;3.26,-1.7,;2.36,-2.95,;.89,-2.47,;-.44,-3.24,;-1.78,-2.47,;-1.78,-.93,;-3.11,-.16,;-4.44,-.93,;-5.78,-.16,;-7.11,-.93,;-8.65,-.93,;-7.88,-2.27,;-.44,-.16,;.89,-.93,;2.36,-.46,;1.11,.45,;1.59,1.91,;.82,3.24,;3.13,1.91,;3.9,3.24,;3.6,.45,;4.03,-3.04,;5.57,-3.04,)| Show InChI InChI=1S/C23H31N3O2/c1-15-21(24)26-23(25-15)20-13-19(28-12-9-16-3-4-16)6-5-17(20)14-22(23)10-7-18(27-2)8-11-22/h5-6,13,16,18H,3-4,7-12,14H2,1-2H3,(H2,24,26)/t18-,22-,23? | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3.70 | n/a | n/a | n/a | n/a | 2.5 | n/a |
AstraZeneca AB
US Patent
| Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155147
(US9000185, 4, isomer 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4)cc3[C@@]22N=C(C)C(N)=N2)CC1 |r,wU:18.21,wD:5.5,2.1,c:26,t:22,(7.98,-3.04,;7.21,-1.7,;5.67,-1.7,;4.9,-.37,;3.36,-.37,;2.59,-1.7,;1.69,-2.95,;.22,-2.47,;-1.11,-3.24,;-2.44,-2.47,;-2.44,-.93,;-3.78,-.16,;-5.11,-.93,;-6.44,-.16,;-7.21,1.17,;-7.98,-.16,;-1.11,-.16,;.22,-.93,;1.69,-.46,;.44,.45,;.92,1.91,;.15,3.24,;2.46,1.91,;3.23,3.24,;2.93,.45,;3.36,-3.04,;4.9,-3.04,)| Show InChI InChI=1S/C22H29N3O2/c1-14-20(23)25-22(24-14)19-11-18(27-13-15-3-4-15)6-5-16(19)12-21(22)9-7-17(26-2)8-10-21/h5-6,11,15,17H,3-4,7-10,12-13H2,1-2H3,(H2,23,25)/t17-,21-,22-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3.70 | n/a | n/a | n/a | n/a | 2.5 | n/a |
AstraZeneca AB
US Patent
| Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155150
(US9000185, 7, isomer 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCC4)cc3[C@@]22N=C(C)C(N)=N2)CC1 |r,wU:19.22,wD:5.5,2.1,c:27,t:23,(7.49,-3.23,;6.72,-1.9,;5.18,-1.9,;4.41,-.57,;2.87,-.57,;2.1,-1.9,;1.2,-3.14,;-.27,-2.67,;-1.6,-3.44,;-2.94,-2.67,;-2.94,-1.13,;-4.27,-.36,;-4.27,1.18,;-5.6,1.95,;-6,3.44,;-7.49,3.04,;-7.09,1.55,;-1.6,-.36,;-.27,-1.13,;1.2,-.65,;-.05,.25,;.43,1.72,;-.34,3.05,;1.97,1.72,;2.74,3.05,;2.44,.25,;2.87,-3.23,;4.41,-3.23,)| Show InChI InChI=1S/C23H31N3O2/c1-15-21(24)26-23(25-15)20-12-19(28-14-16-4-3-5-16)7-6-17(20)13-22(23)10-8-18(27-2)9-11-22/h6-7,12,16,18H,3-5,8-11,13-14H2,1-2H3,(H2,24,26)/t18-,22-,23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | 2.5 | n/a |
AstraZeneca AB
US Patent
| Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM136898
(US10231967, Example 126 | US8865911, 126 | US90001...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCC4)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.49,-3.23,;6.72,-1.9,;5.18,-1.9,;4.41,-.57,;2.87,-.57,;2.1,-1.9,;1.2,-3.14,;-.27,-2.67,;-1.6,-3.44,;-2.94,-2.67,;-2.94,-1.13,;-4.27,-.36,;-4.27,1.18,;-5.6,1.95,;-6,3.44,;-7.49,3.04,;-7.09,1.55,;-1.6,-.36,;-.27,-1.13,;1.2,-.65,;-.05,.25,;.43,1.72,;-.34,3.05,;1.97,1.72,;2.74,3.05,;2.44,.25,;2.87,-3.23,;4.41,-3.23,)| Show InChI InChI=1S/C23H31N3O2/c1-15-21(24)26-23(25-15)20-12-19(28-14-16-4-3-5-16)7-6-17(20)13-22(23)10-8-18(27-2)9-11-22/h6-7,12,16,18H,3-5,8-11,13-14H2,1-2H3,(H2,24,26)/t18-,22-,23? | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 6.10 | n/a | n/a | n/a | n/a | 2.5 | n/a |
AstraZeneca AB
US Patent
| Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155146
(US9000185, 3)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:26,t:22,(7.98,-3.04,;7.21,-1.7,;5.67,-1.7,;4.9,-.37,;3.36,-.37,;2.59,-1.7,;1.69,-2.95,;.22,-2.47,;-1.11,-3.24,;-2.44,-2.47,;-2.44,-.93,;-3.78,-.16,;-5.11,-.93,;-6.44,-.16,;-7.21,1.17,;-7.98,-.16,;-1.11,-.16,;.22,-.93,;1.69,-.46,;.44,.45,;.92,1.91,;.15,3.24,;2.46,1.91,;3.23,3.24,;2.93,.45,;3.36,-3.04,;4.9,-3.04,)| Show InChI InChI=1S/C22H29N3O2/c1-14-20(23)25-22(24-14)19-11-18(27-13-15-3-4-15)6-5-16(19)12-21(22)9-7-17(26-2)8-10-21/h5-6,11,15,17H,3-4,7-10,12-13H2,1-2H3,(H2,23,25)/t17-,21-,22? | PDB
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AstraZeneca AB
US Patent
| Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155145
(US9000185, 2)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC(F)(F)C4)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:29,t:25,(8.9,-3.04,;8.13,-1.7,;6.59,-1.7,;5.82,-.37,;4.28,-.37,;3.51,-1.7,;2.61,-2.95,;1.14,-2.47,;-.19,-3.24,;-1.53,-2.47,;-1.53,-.93,;-2.86,-.16,;-4.19,-.93,;-5.53,-.16,;-5.93,1.32,;-7.41,.92,;-8.9,.53,;-7.81,2.41,;-7.01,-.56,;-.19,-.16,;1.14,-.93,;2.61,-.46,;1.36,.45,;1.84,1.91,;1.07,3.24,;3.38,1.91,;4.15,3.24,;3.85,.45,;4.28,-3.04,;5.82,-3.04,)| Show InChI InChI=1S/C23H29F2N3O2/c1-14-20(26)28-23(27-14)19-9-18(30-13-15-10-22(24,25)11-15)4-3-16(19)12-21(23)7-5-17(29-2)6-8-21/h3-4,9,15,17H,5-8,10-13H2,1-2H3,(H2,26,28)/t17-,21-,23? | PDB
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AstraZeneca AB
US Patent
| Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at -140 C. at a concent... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155149
(US9000185, 5)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:28,t:24,(7.98,-3.04,;7.21,-1.7,;5.67,-1.7,;4.9,-.37,;3.36,-.37,;2.59,-1.7,;1.69,-2.95,;.22,-2.47,;-1.11,-3.24,;-2.44,-2.47,;-2.44,-.93,;-3.78,-.16,;-5.11,-.93,;-6.44,-.16,;-7.98,-.16,;-7.21,1.17,;-7.98,2.5,;-6.44,2.5,;-1.11,-.16,;.22,-.93,;1.69,-.46,;.44,.45,;.92,1.91,;.15,3.24,;2.46,1.91,;3.23,3.24,;2.93,.45,;3.36,-3.04,;4.9,-3.04,)| Show InChI InChI=1S/C22H27F2N3O2/c1-13-19(25)27-22(26-13)18-9-17(29-12-15-11-21(15,23)24)4-3-14(18)10-20(22)7-5-16(28-2)6-8-20/h3-4,9,15-16H,5-8,10-12H2,1-2H3,(H2,25,27)/t15?,16-,20-,22? | PDB
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AstraZeneca AB
US Patent
| Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155144
(US9000185, 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4(C)CC4)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-5.21,-.93,;-6.55,-.16,;-7.88,-.93,;-7.32,1.17,;-5.78,1.17,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;-.02,3.2,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C23H31N3O2/c1-15-20(24)26-23(25-15)19-12-18(28-14-21(2)10-11-21)5-4-16(19)13-22(23)8-6-17(27-3)7-9-22/h4-5,12,17H,6-11,13-14H2,1-3H3,(H2,24,26)/t17-,22-,23? | PDB
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AstraZeneca AB
US Patent
| Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155145
(US9000185, 2)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC(F)(F)C4)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:29,t:25,(8.9,-3.04,;8.13,-1.7,;6.59,-1.7,;5.82,-.37,;4.28,-.37,;3.51,-1.7,;2.61,-2.95,;1.14,-2.47,;-.19,-3.24,;-1.53,-2.47,;-1.53,-.93,;-2.86,-.16,;-4.19,-.93,;-5.53,-.16,;-5.93,1.32,;-7.41,.92,;-8.9,.53,;-7.81,2.41,;-7.01,-.56,;-.19,-.16,;1.14,-.93,;2.61,-.46,;1.36,.45,;1.84,1.91,;1.07,3.24,;3.38,1.91,;4.15,3.24,;3.85,.45,;4.28,-3.04,;5.82,-3.04,)| Show InChI InChI=1S/C23H29F2N3O2/c1-14-20(26)28-23(27-14)19-9-18(30-13-15-10-22(24,25)11-15)4-3-16(19)12-21(23)7-5-17(29-2)6-8-21/h3-4,9,15,17H,5-8,10-13H2,1-2H3,(H2,26,28)/t17-,21-,23? | PDB
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AstraZeneca AB
US Patent
| Assay Description
The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1-AA 460) was cl... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155151
(US9000185, 7, isomer 2)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCC4)cc3[C@]22N=C(C)C(N)=N2)CC1 |r,wD:5.5,19.22,2.1,c:27,t:23,(7.49,-3.23,;6.72,-1.9,;5.18,-1.9,;4.41,-.57,;2.87,-.57,;2.1,-1.9,;1.2,-3.14,;-.27,-2.67,;-1.6,-3.44,;-2.94,-2.67,;-2.94,-1.13,;-4.27,-.36,;-4.27,1.18,;-5.6,1.95,;-6,3.44,;-7.49,3.04,;-7.09,1.55,;-1.6,-.36,;-.27,-1.13,;1.2,-.65,;-.05,.25,;.43,1.72,;-.34,3.05,;1.97,1.72,;2.74,3.05,;2.44,.25,;2.87,-3.23,;4.41,-3.23,)| Show InChI InChI=1S/C23H31N3O2/c1-15-21(24)26-23(25-15)20-12-19(28-14-16-4-3-5-16)7-6-17(20)13-22(23)10-8-18(27-2)9-11-22/h6-7,12,16,18H,3-5,8-11,13-14H2,1-2H3,(H2,24,26)/t18-,22-,23-/m1/s1 | PDB
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AstraZeneca AB
US Patent
| Assay Description
The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1-AA 460) was cl... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155148
(US9000185, 4, isomer 2)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4)cc3[C@]22N=C(C)C(N)=N2)CC1 |r,wD:5.5,18.21,2.1,c:26,t:22,(7.98,-3.04,;7.21,-1.7,;5.67,-1.7,;4.9,-.37,;3.36,-.37,;2.59,-1.7,;1.69,-2.95,;.22,-2.47,;-1.11,-3.24,;-2.44,-2.47,;-2.44,-.93,;-3.78,-.16,;-5.11,-.93,;-6.44,-.16,;-7.21,1.17,;-7.98,-.16,;-1.11,-.16,;.22,-.93,;1.69,-.46,;.44,.45,;.92,1.91,;.15,3.24,;2.46,1.91,;3.23,3.24,;2.93,.45,;3.36,-3.04,;4.9,-3.04,)| Show InChI InChI=1S/C22H29N3O2/c1-14-20(23)25-22(24-14)19-11-18(27-13-15-3-4-15)6-5-16(19)12-21(22)9-7-17(26-2)8-10-21/h5-6,11,15,17H,3-4,7-10,12-13H2,1-2H3,(H2,23,25)/t17-,21-,22-/m1/s1 | PDB
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AstraZeneca AB
US Patent
| Assay Description
The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human beta -Secretase (AA 1-AA 460) was cl... |
US Patent US9000185 (2015)
BindingDB Entry DOI: 10.7270/Q2FB51QT |
More data for this
Ligand-Target Pair | |
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