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Patent code US8703785

Compile Data Set for Download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM120379
PNG
(US8703785, 44)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1 |c:30|
Show InChI InChI=1S/C21H22N6O3/c1-4-5-9-30-17-13-23-16(12-24-17)19(29)25-15-8-6-7-14(10-15)21(2)11-18(28)27(3)20(22)26-21/h6-8,10,12-13H,9,11H2,1-3H3,(H2,22,26)(H,25,29)
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US Patent
n/an/a 12n/an/an/an/a7.030



Shionogi & Co., Ltd.

US Patent


Assay Description
First, 48.5 μl portions of a solution of substrate peptide (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) we...


US Patent US8703785 (2014)


BindingDB Entry DOI: 10.7270/Q2MW2FSM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM120377
PNG
(US8703785, 40)
Show SMILES COCCOc1cnc(cn1)C(=O)Nc1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1 |c:30|
Show InChI InChI=1S/C20H24N6O4/c1-20(10-17(27)26(2)19(21)25-20)13-5-4-6-14(9-13)24-18(28)15-11-23-16(12-22-15)30-8-7-29-3/h4-6,9,11-12H,7-8,10H2,1-3H3,(H2,21,25)(H,24,28)
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US Patent
n/an/a 14n/an/an/an/a7.030



Shionogi & Co., Ltd.

US Patent


Assay Description
First, 48.5 μl portions of a solution of substrate peptide (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) we...


US Patent US8703785 (2014)


BindingDB Entry DOI: 10.7270/Q2MW2FSM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM120380
PNG
(US8703785, 34)
Show SMILES CN1C(=O)CC(C)(N=C1N)c1cccc(NC(=O)c2cnc(Cl)cn2)c1 |c:7|
Show InChI InChI=1S/C17H17ClN6O2/c1-17(7-14(25)24(2)16(19)23-17)10-4-3-5-11(6-10)22-15(26)12-8-21-13(18)9-20-12/h3-6,8-9H,7H2,1-2H3,(H2,19,23)(H,22,26)
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US Patent
n/an/a 37n/an/an/an/a7.030



Shionogi & Co., Ltd.

US Patent


Assay Description
First, 48.5 μl portions of a solution of substrate peptide (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) we...


US Patent US8703785 (2014)


BindingDB Entry DOI: 10.7270/Q2MW2FSM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM120381
PNG
(US8703785, 35)
Show SMILES COc1cnc(cn1)C(=O)Nc1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1 |c:27|
Show InChI InChI=1S/C18H20N6O3/c1-18(8-15(25)24(2)17(19)23-18)11-5-4-6-12(7-11)22-16(26)13-9-21-14(27-3)10-20-13/h4-7,9-10H,8H2,1-3H3,(H2,19,23)(H,22,26)
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US Patent
n/an/a 42n/an/an/an/a7.030



Shionogi & Co., Ltd.

US Patent


Assay Description
First, 48.5 μl portions of a solution of substrate peptide (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) we...


US Patent US8703785 (2014)


BindingDB Entry DOI: 10.7270/Q2MW2FSM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM120378
PNG
(US8703785, 43)
Show SMILES CN1C(=O)CC(C)(N=C1N)c1cccc(NC(=O)c2cnc(OCC#C)cn2)c1 |c:7|
Show InChI InChI=1S/C20H20N6O3/c1-4-8-29-16-12-22-15(11-23-16)18(28)24-14-7-5-6-13(9-14)20(2)10-17(27)26(3)19(21)25-20/h1,5-7,9,11-12H,8,10H2,2-3H3,(H2,21,25)(H,24,28)
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US Patent
n/an/a 56n/an/an/an/a7.030



Shionogi & Co., Ltd.

US Patent


Assay Description
First, 48.5 μl portions of a solution of substrate peptide (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) we...


US Patent US8703785 (2014)


BindingDB Entry DOI: 10.7270/Q2MW2FSM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM120385
PNG
(US8703785, 482)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1cccc(CNc2cccnc2N)c1
Show InChI InChI=1S/C21H20N6O2/c1-2-3-10-29-19-14-25-18(13-26-19)21(28)27-16-7-4-6-15(11-16)12-24-17-8-5-9-23-20(17)22/h4-9,11,13-14,24H,10,12H2,1H3,(H2,22,23)(H,27,28)
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UniProtKB/SwissProt

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US Patent
n/an/a 73n/an/an/an/a7.030



Shionogi & Co., Ltd.

US Patent


Assay Description
First, 48.5 μl portions of a solution of substrate peptide (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) we...


US Patent US8703785 (2014)


BindingDB Entry DOI: 10.7270/Q2MW2FSM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM120384
PNG
(US8703785, 481)
Show SMILES Nc1ncccc1NCc1cccc(NC(=O)c2cnc(OCC#C)cn2)c1
Show InChI InChI=1S/C20H18N6O2/c1-2-9-28-18-13-24-17(12-25-18)20(27)26-15-6-3-5-14(10-15)11-23-16-7-4-8-22-19(16)21/h1,3-8,10,12-13,23H,9,11H2,(H2,21,22)(H,26,27)
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US Patent
n/an/a 180n/an/an/an/a7.030



Shionogi & Co., Ltd.

US Patent


Assay Description
First, 48.5 μl portions of a solution of substrate peptide (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) we...


US Patent US8703785 (2014)


BindingDB Entry DOI: 10.7270/Q2MW2FSM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM120382
PNG
(US8703785, 473)
Show SMILES COc1cnc(cn1)C(=O)Nc1cccc(CNc2cccnc2N)c1
Show InChI InChI=1S/C18H18N6O2/c1-26-16-11-22-15(10-23-16)18(25)24-13-5-2-4-12(8-13)9-21-14-6-3-7-20-17(14)19/h2-8,10-11,21H,9H2,1H3,(H2,19,20)(H,24,25)
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US Patent
n/an/a 1.99E+3n/an/an/an/a7.030



Shionogi & Co., Ltd.

US Patent


Assay Description
First, 48.5 μl portions of a solution of substrate peptide (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) we...


US Patent US8703785 (2014)


BindingDB Entry DOI: 10.7270/Q2MW2FSM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM120383
PNG
(US8703785, 478)
Show SMILES COCCOc1cnc(cn1)C(=O)Nc1cccc(CNc2cccnc2N)c1
Show InChI InChI=1S/C20H22N6O3/c1-28-8-9-29-18-13-24-17(12-25-18)20(27)26-15-5-2-4-14(10-15)11-23-16-6-3-7-22-19(16)21/h2-7,10,12-13,23H,8-9,11H2,1H3,(H2,21,22)(H,26,27)
PDB
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UniProtKB/SwissProt

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US Patent
n/an/a 3.18E+3n/an/an/an/a7.030



Shionogi & Co., Ltd.

US Patent


Assay Description
First, 48.5 μl portions of a solution of substrate peptide (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) we...


US Patent US8703785 (2014)


BindingDB Entry DOI: 10.7270/Q2MW2FSM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%