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Patent code US8748418

Compile Data Set for Download or QSAR
Found 53 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 2


(Homo sapiens (Human))		BDBM123867
PNG
(US8748418, 12)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22+/m0/s1
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n/an/a 5n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123862
PNG
(US8748418, 6)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F |r,t:2|
Show InChI InChI=1S/C17H17ClF5N5O/c1-16(17(22,23)8-29-7-14(24)26-16)10-4-9(2-3-12(10)19)25-5-13-11(18)6-28(27-13)15(20)21/h2-4,6,15,25H,5,7-8H2,1H3,(H2,24,26)/t16-/m1/s1
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n/an/a 11n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123857
PNG
(US8748418, 1)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NC2CCc3cc(Cl)cnc23)ccc1F |r,t:2|
Show InChI InChI=1S/C20H21ClF2N4O/c1-20(17(23)9-28-10-18(24)27-20)14-7-13(3-4-15(14)22)26-16-5-2-11-6-12(21)8-25-19(11)16/h3-4,6-8,16-17,26H,2,5,9-10H2,1H3,(H2,24,27)/t16?,17-,20+/m0/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123869
PNG
(US8748418, 14)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCc4cc(Cl)cnc34)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C22H24ClF3N4O/c1-20(2)22(25,26)21(3,30-18(27)11-31-20)15-9-14(5-6-16(15)24)29-17-7-4-12-8-13(23)10-28-19(12)17/h5-6,8-10,17,29H,4,7,11H2,1-3H3,(H2,27,30)/t17?,21-/m1/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123864
PNG
(US8748418, 8)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(N[C@H]2CCc3cc(Cl)cnc23)ccc1F |r,t:2|
Show InChI InChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19+/m0/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123862
PNG
(US8748418, 6)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F |r,t:2|
Show InChI InChI=1S/C17H17ClF5N5O/c1-16(17(22,23)8-29-7-14(24)26-16)10-4-9(2-3-12(10)19)25-5-13-11(18)6-28(27-13)15(20)21/h2-4,6,15,25H,5,7-8H2,1H3,(H2,24,26)/t16-/m1/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123858
PNG
(US8748418, 2)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F |r,t:2|
Show InChI InChI=1S/C17H18ClF4N5O/c1-17(14(20)7-28-8-15(23)25-17)10-4-9(2-3-12(10)19)24-5-13-11(18)6-27(26-13)16(21)22/h2-4,6,14,16,24H,5,7-8H2,1H3,(H2,23,25)/t14-,17+/m0/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123870
PNG
(US8748418, 15)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3COc4cc(Cl)cnc34)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C21H22ClF3N4O2/c1-19(2)21(24,25)20(3,29-17(26)10-31-19)13-7-12(4-5-14(13)23)28-15-9-30-16-6-11(22)8-27-18(15)16/h4-8,15,28H,9-10H2,1-3H3,(H2,26,29)/t15?,20-/m1/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123858
PNG
(US8748418, 2)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F |r,t:2|
Show InChI InChI=1S/C17H18ClF4N5O/c1-17(14(20)7-28-8-15(23)25-17)10-4-9(2-3-12(10)19)24-5-13-11(18)6-27(26-13)16(21)22/h2-4,6,14,16,24H,5,7-8H2,1H3,(H2,23,25)/t14-,17+/m0/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123870
PNG
(US8748418, 15)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3COc4cc(Cl)cnc34)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C21H22ClF3N4O2/c1-19(2)21(24,25)20(3,29-17(26)10-31-19)13-7-12(4-5-14(13)23)28-15-9-30-16-6-11(22)8-27-18(15)16/h4-8,15,28H,9-10H2,1-3H3,(H2,26,29)/t15?,20-/m1/s1
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n/an/a 58n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123857
PNG
(US8748418, 1)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NC2CCc3cc(Cl)cnc23)ccc1F |r,t:2|
Show InChI InChI=1S/C20H21ClF2N4O/c1-20(17(23)9-28-10-18(24)27-20)14-7-13(3-4-15(14)22)26-16-5-2-11-6-12(21)8-25-19(11)16/h3-4,6-8,16-17,26H,2,5,9-10H2,1H3,(H2,24,27)/t16?,17-,20+/m0/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123869
PNG
(US8748418, 14)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCc4cc(Cl)cnc34)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C22H24ClF3N4O/c1-20(2)22(25,26)21(3,30-18(27)11-31-20)15-9-14(5-6-16(15)24)29-17-7-4-12-8-13(23)10-28-19(12)17/h5-6,8-10,17,29H,4,7,11H2,1-3H3,(H2,27,30)/t17?,21-/m1/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123859
PNG
(US8748418, 3)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NC2CCOC2)ccc1F |r,t:2|
Show InChI InChI=1S/C16H21F2N3O2/c1-16(14(18)8-23-9-15(19)21-16)12-6-10(2-3-13(12)17)20-11-4-5-22-7-11/h2-3,6,11,14,20H,4-5,7-9H2,1H3,(H2,19,21)/t11?,14-,16+/m0/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123860
PNG
(US8748418, 4)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NC2CCCOC2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H23F2N3O2/c1-17(15(19)9-24-10-16(20)22-17)13-7-11(4-5-14(13)18)21-12-3-2-6-23-8-12/h4-5,7,12,15,21H,2-3,6,8-10H2,1H3,(H2,20,22)/t12?,15-,17+/m0/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123864
PNG
(US8748418, 8)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(N[C@H]2CCc3cc(Cl)cnc23)ccc1F |r,t:2|
Show InChI InChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19+/m0/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123868
PNG
(US8748418, 13 | US8748418, 21)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22-/m1/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123871
PNG
(US8748418, 16)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCCc4cc(cnc34)C#N)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C24H26F3N5O/c1-22(2)24(26,27)23(3,32-20(29)13-33-22)17-10-16(7-8-18(17)25)31-19-6-4-5-15-9-14(11-28)12-30-21(15)19/h7-10,12,19,31H,4-6,13H2,1-3H3,(H2,29,32)/t19?,23-/m1/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123867
PNG
(US8748418, 12)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22+/m0/s1
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Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123871
PNG
(US8748418, 16)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3CCCc4cc(cnc34)C#N)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C24H26F3N5O/c1-22(2)24(26,27)23(3,32-20(29)13-33-22)17-10-16(7-8-18(17)25)31-19-6-4-5-15-9-14(11-28)12-30-21(15)19/h7-10,12,19,31H,4-6,13H2,1-3H3,(H2,29,32)/t19?,23-/m1/s1
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n/an/a 133n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123863
PNG
(US8748418, 7)
Show SMILES CC[C@@]1(N=C(N)COCC1(F)F)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F |r,t:3|
Show InChI InChI=1S/C18H19ClF5N5O/c1-2-17(18(23,24)9-30-8-15(25)27-17)11-5-10(3-4-13(11)20)26-6-14-12(19)7-29(28-14)16(21)22/h3-5,7,16,26H,2,6,8-9H2,1H3,(H2,25,27)/t17-/m1/s1
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n/an/a 170n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123875
PNG
(US8748418, 20)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(cnc34)C#N)c(F)cc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C23H23F4N5O/c1-21(2)23(26,27)22(3,32-19(29)11-33-21)14-7-18(16(25)8-15(14)24)31-17-5-4-13-6-12(9-28)10-30-20(13)17/h6-8,10,17,31H,4-5,11H2,1-3H3,(H2,29,32)/t17-,22+/m0/s1
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n/an/a 170n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123873
PNG
(US8748418, 18)
Show SMILES Cn1ccc(Nc2ccc(F)c(c2)[C@@]2(C)N=C(N)COC(C)(C)C2(F)F)n1 |r,t:16|
Show InChI InChI=1S/C18H22F3N5O/c1-16(2)18(20,21)17(3,24-14(22)10-27-16)12-9-11(5-6-13(12)19)23-15-7-8-26(4)25-15/h5-9H,10H2,1-4H3,(H2,22,24)(H,23,25)/t17-/m1/s1
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n/an/a 240n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123874
PNG
(US8748418, 19)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(F)cc3)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C20H21F4N3O/c1-18(2)20(23,24)19(3,27-17(25)11-28-18)15-10-14(8-9-16(15)22)26-13-6-4-12(21)5-7-13/h4-10,26H,11H2,1-3H3,(H2,25,27)/t19-/m1/s1
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n/an/a 310n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123868
PNG
(US8748418, 13 | US8748418, 21)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22-/m1/s1
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n/an/a 310n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123863
PNG
(US8748418, 7)
Show SMILES CC[C@@]1(N=C(N)COCC1(F)F)c1cc(NCc2nn(cc2Cl)C(F)F)ccc1F |r,t:3|
Show InChI InChI=1S/C18H19ClF5N5O/c1-2-17(18(23,24)9-30-8-15(25)27-17)11-5-10(3-4-13(11)20)26-6-14-12(19)7-29(28-14)16(21)22/h3-5,7,16,26H,2,6,8-9H2,1H3,(H2,25,27)/t17-/m1/s1
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n/an/a 310n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123872
PNG
(US8748418, 17)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3COc4cc(Cl)ccc34)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C22H23ClF3N3O2/c1-20(2)22(25,26)21(3,29-19(27)11-31-20)15-9-13(5-7-16(15)24)28-17-10-30-18-8-12(23)4-6-14(17)18/h4-9,17,28H,10-11H2,1-3H3,(H2,27,29)/t17?,21-/m1/s1
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n/an/a 320n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123877
PNG
(US8748418, 22)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C19H20ClF3N4O/c1-17(2)19(22,23)18(3,27-16(24)10-28-17)13-8-11(4-6-14(13)21)26-12-5-7-15(20)25-9-12/h4-9,26H,10H2,1-3H3,(H2,24,27)/t18-/m1/s1
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n/an/a 370n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123872
PNG
(US8748418, 17)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(NC3COc4cc(Cl)ccc34)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C22H23ClF3N3O2/c1-20(2)22(25,26)21(3,29-19(27)11-31-20)15-9-13(5-7-16(15)24)28-17-10-30-18-8-12(23)4-6-14(17)18/h4-9,17,28H,10-11H2,1-3H3,(H2,27,29)/t17?,21-/m1/s1
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n/an/a 400n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123860
PNG
(US8748418, 4)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NC2CCCOC2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H23F2N3O2/c1-17(15(19)9-24-10-16(20)22-17)13-7-11(4-5-14(13)18)21-12-3-2-6-23-8-12/h4-5,7,12,15,21H,2-3,6,8-10H2,1H3,(H2,20,22)/t12?,15-,17+/m0/s1
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n/an/a 400n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123880
PNG
(US8748418, 25)
Show SMILES COc1ccc(Nc2ccc(F)c(c2)[C@@]2(C)N=C(N)COC(C)(C)C2(F)F)cn1 |r,t:17|
Show InChI InChI=1S/C20H23F3N4O2/c1-18(2)20(22,23)19(3,27-16(24)11-29-18)14-9-12(5-7-15(14)21)26-13-6-8-17(28-4)25-10-13/h5-10,26H,11H2,1-4H3,(H2,24,27)/t19-/m1/s1
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n/an/a 410n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123878
PNG
(US8748418, 23)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cncc(F)c3)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C19H20F4N4O/c1-17(2)19(22,23)18(3,27-16(24)10-28-17)14-7-12(4-5-15(14)21)26-13-6-11(20)8-25-9-13/h4-9,26H,10H2,1-3H3,(H2,24,27)/t18-/m1/s1
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n/an/a 440n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123873
PNG
(US8748418, 18)
Show SMILES Cn1ccc(Nc2ccc(F)c(c2)[C@@]2(C)N=C(N)COC(C)(C)C2(F)F)n1 |r,t:16|
Show InChI InChI=1S/C18H22F3N5O/c1-16(2)18(20,21)17(3,24-14(22)10-27-16)12-9-11(5-6-13(12)19)23-15-7-8-26(4)25-15/h5-9H,10H2,1-4H3,(H2,22,24)(H,23,25)/t17-/m1/s1
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n/an/a 530n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123859
PNG
(US8748418, 3)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NC2CCOC2)ccc1F |r,t:2|
Show InChI InChI=1S/C16H21F2N3O2/c1-16(14(18)8-23-9-15(19)21-16)12-6-10(2-3-13(12)17)20-11-4-5-22-7-11/h2-3,6,11,14,20H,4-5,7-9H2,1H3,(H2,19,21)/t11?,14-,16+/m0/s1
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n/an/a 580n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123865
PNG
(US8748418, 9)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(N[C@@H]2CCc3cc(Cl)cnc23)ccc1F |r,t:2|
Show InChI InChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19-/m1/s1
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n/an/a 650n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123866
PNG
(US8748418, 10)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(Nc2ccc(cc2)C#N)ccc1F |r,t:2|
Show InChI InChI=1S/C19H17F3N4O/c1-18(19(21,22)11-27-10-17(24)26-18)15-8-14(6-7-16(15)20)25-13-4-2-12(9-23)3-5-13/h2-8,25H,10-11H2,1H3,(H2,24,26)/t18-/m1/s1
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n/an/a 700n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123866
PNG
(US8748418, 10)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(Nc2ccc(cc2)C#N)ccc1F |r,t:2|
Show InChI InChI=1S/C19H17F3N4O/c1-18(19(21,22)11-27-10-17(24)26-18)15-8-14(6-7-16(15)20)25-13-4-2-12(9-23)3-5-13/h2-8,25H,10-11H2,1H3,(H2,24,26)/t18-/m1/s1
PDB

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n/an/a 910n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123879
PNG
(US8748418, 24)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cccnc3)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C19H21F3N4O/c1-17(2)19(21,22)18(3,26-16(23)11-27-17)14-9-12(6-7-15(14)20)25-13-5-4-8-24-10-13/h4-10,25H,11H2,1-3H3,(H2,23,26)/t18-/m1/s1
PDB

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n/an/a 940n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123879
PNG
(US8748418, 24)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cccnc3)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C19H21F3N4O/c1-17(2)19(21,22)18(3,26-16(23)11-27-17)14-9-12(6-7-15(14)20)25-13-5-4-8-24-10-13/h4-10,25H,11H2,1-3H3,(H2,23,26)/t18-/m1/s1
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n/an/a 1.10E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123878
PNG
(US8748418, 23)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cncc(F)c3)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C19H20F4N4O/c1-17(2)19(22,23)18(3,27-16(24)10-28-17)14-7-12(4-5-15(14)21)26-13-6-11(20)8-25-9-13/h4-9,26H,10H2,1-3H3,(H2,24,27)/t18-/m1/s1
PDB

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n/an/a 1.36E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123861
PNG
(US8748418, 5)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NC2CCOCC2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H23F2N3O2/c1-17(15(19)9-24-10-16(20)22-17)13-8-12(2-3-14(13)18)21-11-4-6-23-7-5-11/h2-3,8,11,15,21H,4-7,9-10H2,1H3,(H2,20,22)/t15-,17+/m0/s1
PDB

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n/an/a 1.48E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123883
PNG
(US8748418, 28)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(OCC(F)(F)F)nc3)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C21H22F6N4O2/c1-18(2)21(26,27)19(3,31-16(28)10-33-18)14-8-12(4-6-15(14)22)30-13-5-7-17(29-9-13)32-11-20(23,24)25/h4-9,30H,10-11H2,1-3H3,(H2,28,31)/t19-/m1/s1
PDB

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n/an/a 1.49E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123880
PNG
(US8748418, 25)
Show SMILES COc1ccc(Nc2ccc(F)c(c2)[C@@]2(C)N=C(N)COC(C)(C)C2(F)F)cn1 |r,t:17|
Show InChI InChI=1S/C20H23F3N4O2/c1-18(2)20(22,23)19(3,27-16(24)11-29-18)14-9-12(5-7-15(14)21)26-13-6-8-17(28-4)25-10-13/h5-10,26H,11H2,1-4H3,(H2,24,27)/t19-/m1/s1
PDB

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n/an/a 1.63E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123877
PNG
(US8748418, 22)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C19H20ClF3N4O/c1-17(2)19(22,23)18(3,27-16(24)10-28-17)13-8-11(4-6-14(13)21)26-12-5-7-15(20)25-9-12/h4-9,26H,10H2,1-3H3,(H2,24,27)/t18-/m1/s1
PDB

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n/an/a 1.77E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123881
PNG
(US8748418, 26)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cncc(c3)C(F)(F)F)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C20H20F6N4O/c1-17(2)20(25,26)18(3,30-16(27)10-31-17)14-7-12(4-5-15(14)21)29-13-6-11(8-28-9-13)19(22,23)24/h4-9,29H,10H2,1-3H3,(H2,27,30)/t18-/m1/s1
PDB
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n/an/a 1.90E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123875
PNG
(US8748418, 20)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(cnc34)C#N)c(F)cc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C23H23F4N5O/c1-21(2)23(26,27)22(3,32-19(29)11-33-21)14-7-18(16(25)8-15(14)24)31-17-5-4-13-6-12(9-28)10-30-20(13)17/h6-8,10,17,31H,4-5,11H2,1-3H3,(H2,29,32)/t17-,22+/m0/s1
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n/an/a 1.90E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123865
PNG
(US8748418, 9)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(N[C@@H]2CCc3cc(Cl)cnc23)ccc1F |r,t:2|
Show InChI InChI=1S/C20H20ClF3N4O/c1-19(20(23,24)10-29-9-17(25)28-19)14-7-13(3-4-15(14)22)27-16-5-2-11-6-12(21)8-26-18(11)16/h3-4,6-8,16,27H,2,5,9-10H2,1H3,(H2,25,28)/t16-,19-/m1/s1
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n/an/a 2.10E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123861
PNG
(US8748418, 5)
Show SMILES C[C@@]1(N=C(N)COC[C@@H]1F)c1cc(NC2CCOCC2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H23F2N3O2/c1-17(15(19)9-24-10-16(20)22-17)13-8-12(2-3-14(13)18)21-11-4-6-23-7-5-11/h2-3,8,11,15,21H,4-7,9-10H2,1H3,(H2,20,22)/t15-,17+/m0/s1
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n/an/a 2.40E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123868
PNG
(US8748418, 13 | US8748418, 21)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22-/m1/s1
PDB

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n/an/a 2.81E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123881
PNG
(US8748418, 26)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cncc(c3)C(F)(F)F)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C20H20F6N4O/c1-17(2)20(25,26)18(3,30-16(27)10-31-17)14-7-12(4-5-15(14)21)29-13-6-11(8-28-9-13)19(22,23)24/h4-9,29H,10H2,1-3H3,(H2,27,30)/t18-/m1/s1
PDB

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n/an/a 3.89E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM123874
PNG
(US8748418, 19)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(F)cc3)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C20H21F4N3O/c1-18(2)20(23,24)19(3,27-17(25)11-28-18)15-10-14(8-9-16(15)22)26-13-6-4-12(21)5-7-13/h4-10,26H,11H2,1-3H3,(H2,25,27)/t19-/m1/s1
PDB

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n/an/a 4.16E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123882
PNG
(US8748418, 27)
Show SMILES Cc1ccc(Nc2ccc(F)c(c2)[C@@]2(C)N=C(N)COC(C)(C)C2(F)F)cn1 |r,t:16|
Show InChI InChI=1S/C20H23F3N4O/c1-12-5-6-14(10-25-12)26-13-7-8-16(21)15(9-13)19(4)20(22,23)18(2,3)28-11-17(24)27-19/h5-10,26H,11H2,1-4H3,(H2,24,27)/t19-/m1/s1
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n/an/a 5.90E+3n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123883
PNG
(US8748418, 28)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(OCC(F)(F)F)nc3)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C21H22F6N4O2/c1-18(2)21(26,27)19(3,31-16(28)10-33-18)14-8-12(4-6-15(14)22)30-13-5-7-17(29-9-13)32-11-20(23,24)25/h4-9,30H,10-11H2,1-3H3,(H2,28,31)/t19-/m1/s1
PDB
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n/an/a 1.27E+4n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM123868
PNG
(US8748418, 13 | US8748418, 21)
Show SMILES CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3CCc4cc(cnc34)C#N)ccc2F)C1(F)F |r,c:6|
Show InChI InChI=1S/C23H24F3N5O/c1-21(2)23(25,26)22(3,31-19(28)12-32-21)16-9-15(5-6-17(16)24)30-18-7-4-14-8-13(10-27)11-29-20(14)18/h5-6,8-9,11,18,30H,4,7,12H2,1-3H3,(H2,28,31)/t18-,22-/m1/s1
PDB
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n/an/a 1.40E+4n/an/an/an/a4.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The FRET assay was performed essentially as described in Gruninger-Leitch et al., Journal of Biological Chemistry (2002) 277(7) 4687-93 (Substrate an...

US Patent US8748418 (2014)


BindingDB Entry DOI: 10.7270/Q2C53JJP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%