Found 41 hits Enz. Inhib. hit(s) with all data for entry = 6864 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)) | BDBM136761
(US10231967, Example 20u | US8865911, 20u | US90001...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)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,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21? | 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 | 0.600 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155101
(US9000182, 11, isomer 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3[C@@]22N=C(C)C(N)=N2)CC1 |r,wU:20.22,wD:5.5,2.1,c:27,t:23,(7.21,-3.64,;6.44,-2.31,;4.9,-2.31,;4.13,-.98,;2.59,-.98,;1.82,-2.31,;.92,-3.56,;-.55,-3.08,;-1.88,-3.85,;-3.21,-3.08,;-3.21,-1.54,;-4.55,-.77,;-4.55,.77,;-5.88,1.54,;-5.88,3.08,;-7.21,3.85,;-4.55,3.85,;-7.21,2.31,;-1.88,-.77,;-.55,-1.54,;.92,-1.06,;-.33,-.16,;.15,1.31,;-.62,2.64,;1.69,1.31,;2.46,2.64,;2.16,-.16,;2.59,-3.64,;4.13,-3.64,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21-/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 | 0.700 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155100
(US9000182, 9, isomer 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)C#CC(C)C)CC1 |r,wD:5.5,2.1,13.15,c:20,t:16,(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,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;-3.88,-.16,;-5.21,.61,;-6.55,1.38,;-7.88,.61,;-6.55,2.92,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C23H29N3O/c1-15(2)5-6-17-7-8-18-14-22(11-9-19(27-4)10-12-22)23(20(18)13-17)25-16(3)21(24)26-23/h7-8,13,15,19H,9-12,14H2,1-4H3,(H2,24,26)/t19-,22-,23-/m1/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 | 0.700 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM136833
(US10231967, Example 73 | US8865911, 73 | US9000182...)Show SMILES CC#Cc1cncc(c1)-c1ccc2C[C@@]3(CC[C@H](O)CC3)[C@]3(N=C(C)C(N)=N3)c2c1 |r,wU:21.23,wD:14.14,17.18,c:28,t:24,(-8.83,-2.47,;-7.5,-1.7,;-6.16,-.93,;-4.83,-.16,;-4.83,1.38,;-3.49,2.15,;-2.16,1.38,;-2.16,-.16,;-3.49,-.93,;-.83,-.93,;-.83,-2.47,;.51,-3.24,;1.84,-2.47,;3.3,-2.95,;4.21,-1.7,;4.98,-.37,;6.52,-.37,;7.29,-1.7,;8.83,-1.7,;6.52,-3.04,;4.98,-3.04,;3.3,-.46,;2.06,.45,;2.53,1.91,;1.76,3.24,;4.07,1.91,;4.84,3.24,;4.55,.45,;1.84,-.93,;.51,-.16,)| Show InChI InChI=1S/C25H26N4O/c1-3-4-17-11-20(15-27-14-17)18-5-6-19-13-24(9-7-21(30)8-10-24)25(22(19)12-18)28-16(2)23(26)29-25/h5-6,11-12,14-15,21,30H,7-10,13H2,1-2H3,(H2,26,29)/t21-,24-,25-/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 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155100
(US9000182, 9, isomer 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)C#CC(C)C)CC1 |r,wD:5.5,2.1,13.15,c:20,t:16,(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,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;-3.88,-.16,;-5.21,.61,;-6.55,1.38,;-7.88,.61,;-6.55,2.92,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C23H29N3O/c1-15(2)5-6-17-7-8-18-14-22(11-9-19(27-4)10-12-22)23(20(18)13-17)25-16(3)21(24)26-23/h7-8,13,15,19H,9-12,14H2,1-4H3,(H2,24,26)/t19-,22-,23-/m1/s1 | 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 | 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 (3-Secretase (AA 1-AA... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM136833
(US10231967, Example 73 | US8865911, 73 | US9000182...)Show SMILES CC#Cc1cncc(c1)-c1ccc2C[C@@]3(CC[C@H](O)CC3)[C@]3(N=C(C)C(N)=N3)c2c1 |r,wU:21.23,wD:14.14,17.18,c:28,t:24,(-8.83,-2.47,;-7.5,-1.7,;-6.16,-.93,;-4.83,-.16,;-4.83,1.38,;-3.49,2.15,;-2.16,1.38,;-2.16,-.16,;-3.49,-.93,;-.83,-.93,;-.83,-2.47,;.51,-3.24,;1.84,-2.47,;3.3,-2.95,;4.21,-1.7,;4.98,-.37,;6.52,-.37,;7.29,-1.7,;8.83,-1.7,;6.52,-3.04,;4.98,-3.04,;3.3,-.46,;2.06,.45,;2.53,1.91,;1.76,3.24,;4.07,1.91,;4.84,3.24,;4.55,.45,;1.84,-.93,;.51,-.16,)| Show InChI InChI=1S/C25H26N4O/c1-3-4-17-11-20(15-27-14-17)18-5-6-19-13-24(9-7-21(30)8-10-24)25(22(19)12-18)28-16(2)23(26)29-25/h5-6,11-12,14-15,21,30H,7-10,13H2,1-2H3,(H2,26,29)/t21-,24-,25-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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 | 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 (3-Secretase (AA 1-AA... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155107
(US9000182, 15, isomer 1)Show SMILES CC1=N[C@]2(N=C1N)c1cc(ccc1C[C@@]21CC[C@H](O)CC1)-c1cc(Cl)cc(c1)C#N |r,wU:3.2,wD:14.15,17.20,c:4,t:1,(1.87,3.15,;2.64,1.81,;1.73,.57,;2.64,-.68,;4.1,-.2,;4.1,1.34,;5.44,2.11,;1.17,-1.15,;-.16,-.38,;-1.49,-1.15,;-1.49,-2.69,;-.16,-3.46,;1.17,-2.69,;2.64,-3.17,;3.54,-1.92,;4.31,-.59,;5.85,-.59,;6.62,-1.92,;8.16,-1.92,;5.85,-3.26,;4.31,-3.26,;-2.83,-.38,;-2.83,1.16,;-4.16,1.92,;-4.16,3.46,;-5.5,1.16,;-5.5,-.38,;-4.16,-1.15,;-6.83,-1.15,;-8.16,-1.92,)| Show InChI InChI=1S/C24H23ClN4O/c1-14-22(27)29-24(28-14)21-11-16(18-8-15(13-26)9-19(25)10-18)2-3-17(21)12-23(24)6-4-20(30)5-7-23/h2-3,8-11,20,30H,4-7,12H2,1H3,(H2,27,29)/t20-,23-,24-/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 | 1.60 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155099
(US9000182, 8)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)C#CC(C)C)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(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,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;-3.88,-.16,;-5.21,.61,;-6.55,1.38,;-7.88,.61,;-6.55,2.92,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C23H29N3O/c1-15(2)5-6-17-7-8-18-14-22(11-9-19(27-4)10-12-22)23(20(18)13-17)25-16(3)21(24)26-23/h7-8,13,15,19H,9-12,14H2,1-4H3,(H2,24,26)/t19-,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 | 1.60 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155104
(US9000182, 13, isomer 1)Show SMILES CC1=N[C@]2(N=C1N)c1cc(OCCCF)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F |r,wU:3.2,wD:19.20,22.28,c:4,t:1,(-.62,3.33,;.15,1.99,;-.76,.75,;.15,-.5,;1.61,-.02,;1.61,1.52,;2.95,2.29,;-1.32,-.98,;-2.65,-.21,;-3.98,-.98,;-5.32,-.21,;-5.32,1.33,;-6.65,2.1,;-6.65,3.64,;-7.98,4.41,;-3.98,-2.52,;-2.65,-3.29,;-1.32,-2.52,;.15,-2.99,;1.05,-1.75,;1.82,-.41,;3.36,-.41,;4.13,-1.75,;3.36,-3.08,;1.82,-3.08,;5.67,-1.75,;6.44,-3.08,;7.98,-3.08,;5.67,-4.41,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(28-10-2-9-22)4-3-14(17)12-20(21)7-5-15(6-8-20)29-19(23)24/h3-4,11,15,19H,2,5-10,12H2,1H3,(H2,25,27)/t15-,20-,21-/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 | 1.60 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155098
(US9000182, 7, isomer 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)C#CC2CCC2)CC1 |r,wD:5.5,2.1,13.15,c:20,t:16,(8.27,-3.04,;7.5,-1.7,;5.96,-1.7,;5.19,-.37,;3.65,-.37,;2.88,-1.7,;1.97,-2.95,;.51,-2.47,;-.83,-3.24,;-2.16,-2.47,;-2.16,-.93,;-.83,-.16,;.51,-.93,;1.97,-.46,;.72,.45,;1.2,1.91,;.43,3.24,;2.74,1.91,;3.51,3.24,;3.22,.45,;-3.49,-.16,;-4.83,.61,;-6.16,1.38,;-6.93,2.71,;-8.27,1.94,;-7.5,.61,;3.65,-3.04,;5.19,-3.04,)| Show InChI InChI=1S/C24H29N3O/c1-16-22(25)27-24(26-16)21-14-18(7-6-17-4-3-5-17)8-9-19(21)15-23(24)12-10-20(28-2)11-13-23/h8-9,14,17,20H,3-5,10-13,15H2,1-2H3,(H2,25,27)/t20-,23-,24-/m1/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 | 2 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155097
(US9000182, 6)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)C#CC2CCC2)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.27,-3.04,;7.5,-1.7,;5.96,-1.7,;5.19,-.37,;3.65,-.37,;2.88,-1.7,;1.97,-2.95,;.51,-2.47,;-.83,-3.24,;-2.16,-2.47,;-2.16,-.93,;-.83,-.16,;.51,-.93,;1.97,-.46,;.72,.45,;1.2,1.91,;.43,3.24,;2.74,1.91,;3.51,3.24,;3.22,.45,;-3.49,-.16,;-4.83,.61,;-6.16,1.38,;-6.93,2.71,;-8.27,1.94,;-7.5,.61,;3.65,-3.04,;5.19,-3.04,)| Show InChI InChI=1S/C24H29N3O/c1-16-22(25)27-24(26-16)21-14-18(7-6-17-4-3-5-17)8-9-19(21)15-23(24)12-10-20(28-2)11-13-23/h8-9,14,17,20H,3-5,10-13,15H2,1-2H3,(H2,25,27)/t20-,23-,24-/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 | 2.10 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155094
(US9000182, 3)Show SMILES CC1=NC2(N=C1N)c1cc(Br)ccc1C[C@@]21CC[C@H](O)CC1 |r,wD:15.16,18.21,c:4,t:1,(-.8,3.31,;-.03,1.97,;-.94,.73,;-.03,-.52,;1.43,-.04,;1.43,1.5,;2.77,2.27,;-1.49,-1,;-2.83,-.23,;-4.16,-1,;-5.5,-.23,;-4.16,-2.54,;-2.83,-3.31,;-1.49,-2.54,;-.03,-3.01,;.88,-1.77,;1.65,-.43,;3.19,-.43,;3.96,-1.77,;5.5,-1.77,;3.19,-3.1,;1.65,-3.1,)| Show InChI InChI=1S/C17H20BrN3O/c1-10-15(19)21-17(20-10)14-8-12(18)3-2-11(14)9-16(17)6-4-13(22)5-7-16/h2-3,8,13,22H,4-7,9H2,1H3,(H2,19,21)/t13-,16-,17? | PDB
MMDB
Reactome pathway
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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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155106
(US9000182, 14)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(7.88,-3.1,;7.11,-1.77,;5.57,-1.77,;4.8,-.43,;3.26,-.43,;2.49,-1.77,;1.59,-3.01,;.12,-2.54,;-1.21,-3.31,;-2.55,-2.54,;-2.55,-1,;-3.88,-.23,;-5.21,-1,;-6.55,-.23,;-6.55,1.31,;-7.88,-1,;-1.21,-.23,;.12,-1,;1.59,-.52,;.68,.73,;1.59,1.97,;.82,3.31,;3.05,1.5,;4.38,2.27,;3.05,-.04,;3.26,-3.1,;4.8,-3.1,)| Show InChI InChI=1S/C21H28FN3O2/c1-13(22)12-27-17-5-4-15-11-20(8-6-16(26-3)7-9-20)21(18(15)10-17)24-14(2)19(23)25-21/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H2,23,25)/t13?,16-,20-,21? | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155098
(US9000182, 7, isomer 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(C)C(N)=N2)C#CC2CCC2)CC1 |r,wD:5.5,2.1,13.15,c:20,t:16,(8.27,-3.04,;7.5,-1.7,;5.96,-1.7,;5.19,-.37,;3.65,-.37,;2.88,-1.7,;1.97,-2.95,;.51,-2.47,;-.83,-3.24,;-2.16,-2.47,;-2.16,-.93,;-.83,-.16,;.51,-.93,;1.97,-.46,;.72,.45,;1.2,1.91,;.43,3.24,;2.74,1.91,;3.51,3.24,;3.22,.45,;-3.49,-.16,;-4.83,.61,;-6.16,1.38,;-6.93,2.71,;-8.27,1.94,;-7.5,.61,;3.65,-3.04,;5.19,-3.04,)| Show InChI InChI=1S/C24H29N3O/c1-16-22(25)27-24(26-16)21-14-18(7-6-17-4-3-5-17)8-9-19(21)15-23(24)12-10-20(28-2)11-13-23/h8-9,14,17,20H,3-5,10-13,15H2,1-2H3,(H2,25,27)/t20-,23-,24-/m1/s1 | 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 (3-Secretase (AA 1-AA... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155104
(US9000182, 13, isomer 1)Show SMILES CC1=N[C@]2(N=C1N)c1cc(OCCCF)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F |r,wU:3.2,wD:19.20,22.28,c:4,t:1,(-.62,3.33,;.15,1.99,;-.76,.75,;.15,-.5,;1.61,-.02,;1.61,1.52,;2.95,2.29,;-1.32,-.98,;-2.65,-.21,;-3.98,-.98,;-5.32,-.21,;-5.32,1.33,;-6.65,2.1,;-6.65,3.64,;-7.98,4.41,;-3.98,-2.52,;-2.65,-3.29,;-1.32,-2.52,;.15,-2.99,;1.05,-1.75,;1.82,-.41,;3.36,-.41,;4.13,-1.75,;3.36,-3.08,;1.82,-3.08,;5.67,-1.75,;6.44,-3.08,;7.98,-3.08,;5.67,-4.41,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(28-10-2-9-22)4-3-14(17)12-20(21)7-5-15(6-8-20)29-19(23)24/h3-4,11,15,19H,2,5-10,12H2,1H3,(H2,25,27)/t15-,20-,21-/m0/s1 | 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 (3-Secretase (AA 1-AA... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155107
(US9000182, 15, isomer 1)Show SMILES CC1=N[C@]2(N=C1N)c1cc(ccc1C[C@@]21CC[C@H](O)CC1)-c1cc(Cl)cc(c1)C#N |r,wU:3.2,wD:14.15,17.20,c:4,t:1,(1.87,3.15,;2.64,1.81,;1.73,.57,;2.64,-.68,;4.1,-.2,;4.1,1.34,;5.44,2.11,;1.17,-1.15,;-.16,-.38,;-1.49,-1.15,;-1.49,-2.69,;-.16,-3.46,;1.17,-2.69,;2.64,-3.17,;3.54,-1.92,;4.31,-.59,;5.85,-.59,;6.62,-1.92,;8.16,-1.92,;5.85,-3.26,;4.31,-3.26,;-2.83,-.38,;-2.83,1.16,;-4.16,1.92,;-4.16,3.46,;-5.5,1.16,;-5.5,-.38,;-4.16,-1.15,;-6.83,-1.15,;-8.16,-1.92,)| Show InChI InChI=1S/C24H23ClN4O/c1-14-22(27)29-24(28-14)21-11-16(18-8-15(13-26)9-19(25)10-18)2-3-17(21)12-23(24)6-4-20(30)5-7-23/h2-3,8-11,20,30H,4-7,12H2,1H3,(H2,27,29)/t20-,23-,24-/m0/s1 | PDB
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| n/a | n/a | 3.20 | 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 (3-Secretase (AA 1-AA... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155097
(US9000182, 6)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)C#CC2CCC2)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.27,-3.04,;7.5,-1.7,;5.96,-1.7,;5.19,-.37,;3.65,-.37,;2.88,-1.7,;1.97,-2.95,;.51,-2.47,;-.83,-3.24,;-2.16,-2.47,;-2.16,-.93,;-.83,-.16,;.51,-.93,;1.97,-.46,;.72,.45,;1.2,1.91,;.43,3.24,;2.74,1.91,;3.51,3.24,;3.22,.45,;-3.49,-.16,;-4.83,.61,;-6.16,1.38,;-6.93,2.71,;-8.27,1.94,;-7.5,.61,;3.65,-3.04,;5.19,-3.04,)| Show InChI InChI=1S/C24H29N3O/c1-16-22(25)27-24(26-16)21-14-18(7-6-17-4-3-5-17)8-9-19(21)15-23(24)12-10-20(28-2)11-13-23/h8-9,14,17,20H,3-5,10-13,15H2,1-2H3,(H2,25,27)/t20-,23-,24-/m0/s1 | PDB
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| n/a | n/a | 4.20 | 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 (3-Secretase (AA 1-AA... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155101
(US9000182, 11, isomer 1)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3[C@@]22N=C(C)C(N)=N2)CC1 |r,wU:20.22,wD:5.5,2.1,c:27,t:23,(7.21,-3.64,;6.44,-2.31,;4.9,-2.31,;4.13,-.98,;2.59,-.98,;1.82,-2.31,;.92,-3.56,;-.55,-3.08,;-1.88,-3.85,;-3.21,-3.08,;-3.21,-1.54,;-4.55,-.77,;-4.55,.77,;-5.88,1.54,;-5.88,3.08,;-7.21,3.85,;-4.55,3.85,;-7.21,2.31,;-1.88,-.77,;-.55,-1.54,;.92,-1.06,;-.33,-.16,;.15,1.31,;-.62,2.64,;1.69,1.31,;2.46,2.64,;2.16,-.16,;2.59,-3.64,;4.13,-3.64,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21-/m0/s1 | PDB
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| n/a | n/a | 4.70 | 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 (3-Secretase (AA 1-AA... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155099
(US9000182, 8)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)C#CC(C)C)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(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,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;-3.88,-.16,;-5.21,.61,;-6.55,1.38,;-7.88,.61,;-6.55,2.92,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C23H29N3O/c1-15(2)5-6-17-7-8-18-14-22(11-9-19(27-4)10-12-22)23(20(18)13-17)25-16(3)21(24)26-23/h7-8,13,15,19H,9-12,14H2,1-4H3,(H2,24,26)/t19-,22-,23-/m0/s1 | PDB
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| n/a | n/a | 4.70 | 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 (3-Secretase (AA 1-AA... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155094
(US9000182, 3)Show SMILES CC1=NC2(N=C1N)c1cc(Br)ccc1C[C@@]21CC[C@H](O)CC1 |r,wD:15.16,18.21,c:4,t:1,(-.8,3.31,;-.03,1.97,;-.94,.73,;-.03,-.52,;1.43,-.04,;1.43,1.5,;2.77,2.27,;-1.49,-1,;-2.83,-.23,;-4.16,-1,;-5.5,-.23,;-4.16,-2.54,;-2.83,-3.31,;-1.49,-2.54,;-.03,-3.01,;.88,-1.77,;1.65,-.43,;3.19,-.43,;3.96,-1.77,;5.5,-1.77,;3.19,-3.1,;1.65,-3.1,)| Show InChI InChI=1S/C17H20BrN3O/c1-10-15(19)21-17(20-10)14-8-12(18)3-2-11(14)9-16(17)6-4-13(22)5-7-16/h2-3,8,13,22H,4-7,9H2,1H3,(H2,19,21)/t13-,16-,17? | 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 (3-Secretase (AA 1-AA... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155106
(US9000182, 14)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(7.88,-3.1,;7.11,-1.77,;5.57,-1.77,;4.8,-.43,;3.26,-.43,;2.49,-1.77,;1.59,-3.01,;.12,-2.54,;-1.21,-3.31,;-2.55,-2.54,;-2.55,-1,;-3.88,-.23,;-5.21,-1,;-6.55,-.23,;-6.55,1.31,;-7.88,-1,;-1.21,-.23,;.12,-1,;1.59,-.52,;.68,.73,;1.59,1.97,;.82,3.31,;3.05,1.5,;4.38,2.27,;3.05,-.04,;3.26,-3.1,;4.8,-3.1,)| Show InChI InChI=1S/C21H28FN3O2/c1-13(22)12-27-17-5-4-15-11-20(8-6-16(26-3)7-9-20)21(18(15)10-17)24-14(2)19(23)25-21/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H2,23,25)/t13?,16-,20-,21? | 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 (3-Secretase (AA 1-AA... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM136761
(US10231967, Example 20u | US8865911, 20u | US90001...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)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,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21? | 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 (3-Secretase (AA 1-AA... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155092
(US9000182, 2, isomer 1)Show SMILES CC(C)COc1ccc2C[C@@]3(CC[C@H](O)CC3)[C@@]3(N=C(C)C(N)=N3)c2c1 |r,wD:10.9,17.18,13.13,c:23,t:19,(-5.5,3.47,;-5.5,1.93,;-6.83,1.15,;-4.16,1.15,;-4.16,-.38,;-2.83,-1.15,;-2.83,-2.69,;-1.49,-3.47,;-.16,-2.69,;1.3,-3.17,;2.21,-1.93,;2.98,-.59,;4.52,-.59,;5.29,-1.93,;6.83,-1.93,;4.52,-3.26,;2.98,-3.26,;1.3,-.68,;.4,.57,;1.3,1.81,;.53,3.15,;2.77,1.34,;4.1,2.11,;2.77,-.2,;-.16,-1.15,;-1.49,-.38,)| Show InChI InChI=1S/C21H29N3O2/c1-13(2)12-26-17-5-4-15-11-20(8-6-16(25)7-9-20)21(18(15)10-17)23-14(3)19(22)24-21/h4-5,10,13,16,25H,6-9,11-12H2,1-3H3,(H2,22,24)/t16-,20-,21-/m1/s1 | PDB
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GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | 2.5 | n/a |
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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155111
(US9000182, 18)Show SMILES CC[C@@H](C)Oc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(C)C(N)=N3)c2c1 |r,wD:10.9,13.16,2.3,c:24,t:20,(-7.88,-1,;-6.55,-.23,;-5.21,-1,;-5.21,-2.54,;-3.88,-.23,;-2.55,-1,;-2.55,-2.54,;-1.21,-3.31,;.12,-2.54,;1.59,-3.01,;2.49,-1.77,;3.26,-.43,;4.8,-.43,;5.57,-1.77,;4.8,-3.1,;3.26,-3.1,;7.11,-1.77,;7.88,-3.1,;1.59,-.52,;.68,.73,;1.59,1.97,;.82,3.31,;3.05,1.5,;4.38,2.27,;3.05,-.04,;.12,-1,;-1.21,-.23,)| Show InChI InChI=1S/C22H31N3O2/c1-5-14(2)27-18-7-6-16-13-21(10-8-17(26-4)9-11-21)22(19(16)12-18)24-15(3)20(23)25-22/h6-7,12,14,17H,5,8-11,13H2,1-4H3,(H2,23,25)/t14-,17-,21-,22?/m1/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 | 16 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM136761
(US10231967, Example 20u | US8865911, 20u | US90001...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)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,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 56 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155111
(US9000182, 18)Show SMILES CC[C@@H](C)Oc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(C)C(N)=N3)c2c1 |r,wD:10.9,13.16,2.3,c:24,t:20,(-7.88,-1,;-6.55,-.23,;-5.21,-1,;-5.21,-2.54,;-3.88,-.23,;-2.55,-1,;-2.55,-2.54,;-1.21,-3.31,;.12,-2.54,;1.59,-3.01,;2.49,-1.77,;3.26,-.43,;4.8,-.43,;5.57,-1.77,;4.8,-3.1,;3.26,-3.1,;7.11,-1.77,;7.88,-3.1,;1.59,-.52,;.68,.73,;1.59,1.97,;.82,3.31,;3.05,1.5,;4.38,2.27,;3.05,-.04,;.12,-1,;-1.21,-.23,)| Show InChI InChI=1S/C22H31N3O2/c1-5-14(2)27-18-7-6-16-13-21(10-8-17(26-4)9-11-21)22(19(16)12-18)24-15(3)20(23)25-22/h6-7,12,14,17H,5,8-11,13H2,1-4H3,(H2,23,25)/t14-,17-,21-,22?/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 89 | n/a | n/a | n/a | n/a | 2.5 | n/a |
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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155096
(US9000182, 5, isomer 1)Show SMILES CC1=N[C@@]2(N=C1N)c1cc(Br)ccc1C[C@@]21CC[C@H](O)CC1 |r,wD:15.16,3.2,18.21,c:4,t:1,(-.8,3.31,;-.03,1.97,;-.94,.73,;-.03,-.52,;1.43,-.04,;1.43,1.5,;2.77,2.27,;-1.49,-1,;-2.83,-.23,;-4.16,-1,;-5.5,-.23,;-4.16,-2.54,;-2.83,-3.31,;-1.49,-2.54,;-.03,-3.01,;.88,-1.77,;1.65,-.43,;3.19,-.43,;3.96,-1.77,;5.5,-1.77,;3.19,-3.1,;1.65,-3.1,)| Show InChI InChI=1S/C17H20BrN3O/c1-10-15(19)21-17(20-10)14-8-12(18)3-2-11(14)9-16(17)6-4-13(22)5-7-16/h2-3,8,13,22H,4-7,9H2,1H3,(H2,19,21)/t13-,16-,17-/m1/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 | 96 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM155108
(US9000182, 15, isomer 2)Show SMILES CC1=N[C@@]2(N=C1N)c1cc(ccc1C[C@@]21CC[C@H](O)CC1)-c1cc(Cl)cc(c1)C#N |r,wU:3.3,wD:14.15,17.20,c:4,t:1,(1.87,3.15,;2.64,1.81,;1.73,.57,;2.64,-.68,;4.1,-.2,;4.1,1.34,;5.44,2.11,;1.17,-1.15,;-.16,-.38,;-1.49,-1.15,;-1.49,-2.69,;-.16,-3.46,;1.17,-2.69,;2.64,-3.17,;3.54,-1.92,;4.31,-.59,;5.85,-.59,;6.62,-1.92,;8.16,-1.92,;5.85,-3.26,;4.31,-3.26,;-2.83,-.38,;-2.83,1.16,;-4.16,1.92,;-4.16,3.46,;-5.5,1.16,;-5.5,-.38,;-4.16,-1.15,;-6.83,-1.15,;-8.16,-1.92,)| Show InChI InChI=1S/C24H23ClN4O/c1-14-22(27)29-24(28-14)21-11-16(18-8-15(13-26)9-19(25)10-18)2-3-17(21)12-23(24)6-4-20(30)5-7-23/h2-3,8-11,20,30H,4-7,12H2,1H3,(H2,27,29)/t20-,23-,24-/m1/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 | 216 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155110
(US9000182, 17)Show SMILES CC(C)O[C@H]1CC[C@@]2(Cc3ccc(OCCCF)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:7.7,4.3,c:27,t:23,(6.45,-4.36,;7.54,-3.27,;9.03,-3.67,;7.14,-1.78,;5.65,-1.39,;5.25,.1,;3.77,.5,;2.68,-.59,;1.77,-1.83,;.31,-1.36,;-1.02,-2.13,;-2.36,-1.36,;-2.36,.18,;-3.69,.95,;-5.03,.18,;-6.36,.95,;-7.69,.18,;-9.03,.95,;-1.02,.95,;.31,.18,;1.77,.66,;.53,1.56,;1,3.03,;.23,4.36,;2.54,3.03,;3.31,4.36,;3.02,1.56,;3.08,-2.08,;4.56,-2.47,)| Show InChI InChI=1S/C23H32FN3O2/c1-15(2)29-18-7-9-22(10-8-18)14-17-5-6-19(28-12-4-11-24)13-20(17)23(22)26-16(3)21(25)27-23/h5-6,13,15,18H,4,7-12,14H2,1-3H3,(H2,25,27)/t18-,22-,23? | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| PC cid
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UniChem
Similars
| US Patent
| n/a | n/a | 250 | n/a | n/a | n/a | n/a | 2.5 | n/a |
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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155096
(US9000182, 5, isomer 1)Show SMILES CC1=N[C@@]2(N=C1N)c1cc(Br)ccc1C[C@@]21CC[C@H](O)CC1 |r,wD:15.16,3.2,18.21,c:4,t:1,(-.8,3.31,;-.03,1.97,;-.94,.73,;-.03,-.52,;1.43,-.04,;1.43,1.5,;2.77,2.27,;-1.49,-1,;-2.83,-.23,;-4.16,-1,;-5.5,-.23,;-4.16,-2.54,;-2.83,-3.31,;-1.49,-2.54,;-.03,-3.01,;.88,-1.77,;1.65,-.43,;3.19,-.43,;3.96,-1.77,;5.5,-1.77,;3.19,-3.1,;1.65,-3.1,)| Show InChI InChI=1S/C17H20BrN3O/c1-10-15(19)21-17(20-10)14-8-12(18)3-2-11(14)9-16(17)6-4-13(22)5-7-16/h2-3,8,13,22H,4-7,9H2,1H3,(H2,19,21)/t13-,16-,17-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 270 | n/a | n/a | n/a | n/a | 2.5 | n/a |
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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM136761
(US10231967, Example 20u | US8865911, 20u | US90001...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)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,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21? | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
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UniChem
Similars
| US Patent
| n/a | n/a | 530 | n/a | n/a | n/a | n/a | 2.5 | n/a |
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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Amyloid-beta precursor protein
(Homo sapiens (Human)) | BDBM136880
(US10231967, Example 113 | US8865911, 113 | US90001...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC(C)C)CC1 |r,wD:5.5,2.1,c:20,t:16,(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,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;-3.88,-.16,;-5.21,.61,;-6.55,1.38,;-7.88,.61,;-6.95,2.86,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C23H29N3O/c1-15(2)5-6-17-7-8-18-14-22(11-9-19(27-4)10-12-22)23(20(18)13-17)25-16(3)21(24)26-23/h7-8,13,15,19H,9-12,14H2,1-4H3,(H2,24,26)/t19-,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 | 678 | 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 US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155108
(US9000182, 15, isomer 2)Show SMILES CC1=N[C@@]2(N=C1N)c1cc(ccc1C[C@@]21CC[C@H](O)CC1)-c1cc(Cl)cc(c1)C#N |r,wU:3.3,wD:14.15,17.20,c:4,t:1,(1.87,3.15,;2.64,1.81,;1.73,.57,;2.64,-.68,;4.1,-.2,;4.1,1.34,;5.44,2.11,;1.17,-1.15,;-.16,-.38,;-1.49,-1.15,;-1.49,-2.69,;-.16,-3.46,;1.17,-2.69,;2.64,-3.17,;3.54,-1.92,;4.31,-.59,;5.85,-.59,;6.62,-1.92,;8.16,-1.92,;5.85,-3.26,;4.31,-3.26,;-2.83,-.38,;-2.83,1.16,;-4.16,1.92,;-4.16,3.46,;-5.5,1.16,;-5.5,-.38,;-4.16,-1.15,;-6.83,-1.15,;-8.16,-1.92,)| Show InChI InChI=1S/C24H23ClN4O/c1-14-22(27)29-24(28-14)21-11-16(18-8-15(13-26)9-19(25)10-18)2-3-17(21)12-23(24)6-4-20(30)5-7-23/h2-3,8-11,20,30H,4-7,12H2,1H3,(H2,27,29)/t20-,23-,24-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 780 | n/a | n/a | n/a | n/a | 2.5 | n/a |
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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155112
(US9000182, 19)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(O)cc3[C@@]22N=C(C)C(N)=N2)CC1 |r,wU:14.16,wD:5.5,2.1,c:21,t:17,(5.88,-3.1,;5.11,-1.77,;3.57,-1.77,;2.8,-.43,;1.26,-.43,;.49,-1.77,;-.41,-3.01,;-1.88,-2.54,;-3.21,-3.31,;-4.55,-2.54,;-4.55,-1,;-5.88,-.23,;-3.21,-.23,;-1.88,-1,;-.41,-.52,;-1.32,.73,;-.41,1.97,;-1.18,3.31,;1.05,1.5,;2.38,2.27,;1.05,-.04,;1.26,-3.1,;2.8,-3.1,)| Show InChI InChI=1S/C18H23N3O2/c1-11-16(19)21-18(20-11)15-9-13(22)4-3-12(15)10-17(18)7-5-14(23-2)6-8-17/h3-4,9,14,22H,5-8,10H2,1-2H3,(H2,19,21)/t14-,17-,18-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | 2.5 | n/a |
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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155102
(US9000182, 11, isomer 2)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3[C@]22N=C(C)C(N)=N2)CC1 |r,wU:20.28,wD:5.5,2.1,c:27,t:23,(7.21,-3.64,;6.44,-2.31,;4.9,-2.31,;4.13,-.98,;2.59,-.98,;1.82,-2.31,;.92,-3.56,;-.55,-3.08,;-1.88,-3.85,;-3.21,-3.08,;-3.21,-1.54,;-4.55,-.77,;-4.55,.77,;-5.88,1.54,;-5.88,3.08,;-4.55,3.85,;-7.21,3.85,;-7.21,2.31,;-1.88,-.77,;-.55,-1.54,;.92,-1.06,;.01,.18,;.92,1.43,;.15,2.76,;2.38,.95,;3.72,1.72,;2.38,-.59,;2.59,-3.64,;4.13,-3.64,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21-/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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155105
(US9000182, 13, isomer 2)Show SMILES CC1=N[C@@]2(N=C1N)c1cc(OCCCF)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F |r,wU:3.3,wD:19.20,22.28,c:4,t:1,(-.62,3.33,;.15,1.99,;-.76,.75,;.15,-.5,;1.61,-.02,;1.61,1.52,;2.95,2.29,;-1.32,-.98,;-2.65,-.21,;-3.98,-.98,;-5.32,-.21,;-5.32,1.33,;-6.65,2.1,;-6.65,3.64,;-7.98,4.41,;-3.98,-2.52,;-2.65,-3.29,;-1.32,-2.52,;.15,-2.99,;1.05,-1.75,;1.82,-.41,;3.36,-.41,;4.13,-1.75,;3.36,-3.08,;1.82,-3.08,;5.67,-1.75,;6.44,-3.08,;7.98,-3.08,;5.67,-4.41,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(28-10-2-9-22)4-3-14(17)12-20(21)7-5-15(6-8-20)29-19(23)24/h3-4,11,15,19H,2,5-10,12H2,1H3,(H2,25,27)/t15-,20-,21-/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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM136880
(US10231967, Example 113 | US8865911, 113 | US90001...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC(C)C)CC1 |r,wD:5.5,2.1,c:20,t:16,(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,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;-3.88,-.16,;-5.21,.61,;-6.55,1.38,;-7.88,.61,;-6.95,2.86,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C23H29N3O/c1-15(2)5-6-17-7-8-18-14-22(11-9-19(27-4)10-12-22)23(20(18)13-17)25-16(3)21(24)26-23/h7-8,13,15,19H,9-12,14H2,1-4H3,(H2,24,26)/t19-,22-,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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155109
(US9000182, 16)Show SMILES CC(C)O[C@H]1CC[C@@]2(Cc3ccc(Br)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:7.7,4.3,c:23,t:19,(3.78,-4.36,;4.87,-3.27,;6.36,-3.67,;4.47,-1.78,;2.99,-1.39,;2.59,.1,;1.1,.5,;.01,-.59,;-.89,-1.83,;-2.36,-1.36,;-3.69,-2.13,;-5.03,-1.36,;-5.03,.18,;-6.36,.95,;-3.69,.95,;-2.36,.18,;-.89,.66,;-2.14,1.56,;-1.66,3.03,;-2.43,4.36,;-.12,3.03,;.65,4.36,;.35,1.56,;.41,-2.08,;1.9,-2.47,)| Show InChI InChI=1S/C20H26BrN3O/c1-12(2)25-16-6-8-19(9-7-16)11-14-4-5-15(21)10-17(14)20(19)23-13(3)18(22)24-20/h4-5,10,12,16H,6-9,11H2,1-3H3,(H2,22,24)/t16-,19-,20? | 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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM136879
(US10231967, Example 112 | US8865911, 112 | US90001...)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC2CCC2)CC1 |r,wD:5.5,2.1,c:20,t:16,(8.16,-3.04,;7.39,-1.7,;5.85,-1.7,;5.08,-.37,;3.54,-.37,;2.77,-1.7,;1.86,-2.95,;.4,-2.47,;-.94,-3.24,;-2.27,-2.47,;-2.27,-.93,;-.94,-.16,;.4,-.93,;1.86,-.46,;.62,.45,;1.09,1.91,;.32,3.24,;2.63,1.91,;3.4,3.24,;3.11,.45,;-3.6,-.16,;-4.94,.61,;-6.27,1.38,;-6.67,2.86,;-8.16,2.46,;-7.76,.98,;3.54,-3.04,;5.08,-3.04,)| Show InChI InChI=1S/C24H29N3O/c1-16-22(25)27-24(26-16)21-14-18(7-6-17-4-3-5-17)8-9-19(21)15-23(24)12-10-20(28-2)11-13-23/h8-9,14,17,20H,3-5,10-13,15H2,1-2H3,(H2,25,27)/t20-,23-,24? | 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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155093
(US9000182, 2, isomer 2)Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:26,t:22,(7.88,-3.1,;7.11,-1.77,;5.57,-1.77,;4.8,-.43,;3.26,-.43,;2.49,-1.77,;1.59,-3.01,;.12,-2.54,;-1.21,-3.31,;-2.55,-2.54,;-2.55,-1,;-3.88,-.23,;-5.21,-1,;-6.55,-.23,;-7.88,-1,;-5.78,1.11,;-7.32,1.11,;-1.21,-.23,;.12,-1,;1.59,-.52,;.68,.73,;1.59,1.97,;.82,3.31,;3.05,1.5,;4.38,2.27,;3.05,-.04,;3.26,-3.1,;4.8,-3.1,)| Show InChI InChI=1S/C21H27F2N3O2/c1-13-18(24)26-21(25-13)17-10-16(28-12-19(2,22)23)5-4-14(17)11-20(21)8-6-15(27-3)7-9-20/h4-5,10,15H,6-9,11-12H2,1-3H3,(H2,24,26)/t15-,20-,21? | 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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM155114
(US9000182, 21, isomer 2)Show SMILES CC#Cc1cncc(c1)-c1ccc2C[C@@]3(CC[C@H](O)CC3)[C@@]3(N=C(C)C(N)=N3)c2c1 |r,wU:21.29,wD:14.14,17.18,c:28,t:24,(-8.83,-2.54,;-7.5,-1.77,;-6.16,-1,;-4.83,-.23,;-4.83,1.31,;-3.49,2.08,;-2.16,1.31,;-2.16,-.23,;-3.49,-1,;-.83,-1,;-.83,-2.54,;.51,-3.31,;1.84,-2.54,;3.3,-3.01,;4.21,-1.77,;4.98,-.43,;6.52,-.43,;7.29,-1.77,;8.83,-1.77,;6.52,-3.1,;4.98,-3.1,;3.3,-.52,;2.4,.73,;3.3,1.97,;2.53,3.31,;4.77,1.5,;6.1,2.27,;4.77,-.04,;1.84,-1,;.51,-.23,)| Show InChI InChI=1S/C25H26N4O/c1-3-4-17-11-20(15-27-14-17)18-5-6-19-13-24(9-7-21(30)8-10-24)25(22(19)12-18)28-16(2)23(26)29-25/h5-6,11-12,14-15,21,30H,7-10,13H2,1-2H3,(H2,26,29)/t21-,24-,25-/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 (3-Secretase (AA 1-AA 460) was clone... |
US Patent US9000182 (2015)
BindingDB Entry DOI: 10.7270/Q2TH8KDP |
More data for this
Ligand-Target Pair | |
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