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Compile Data Set for Download or QSAR

Found 423 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 1279   
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))		BDBM171462
PNG
(US9085576, 96 | US9611261, Example 96)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:24|
Show InChI InChI=1S/C21H18F3N5O3/c1-2-3-6-31-17-10-26-15(9-27-17)18(30)28-11-4-5-14(22)12(7-11)21(19(23)24)13-8-16(13)32-20(25)29-21/h4-5,7,9-10,13,16,19H,6,8H2,1H3,(H2,25,29)(H,28,30)/t13-,16+,21+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171401
PNG
(US9085576, 35 | US9611261, Example 35)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@@]1(CF)N=C(N)O[C@@H]2C[C@H]12 |r,t:27|
Show InChI InChI=1S/C21H18F3N5O3/c1-2-3-4-31-17-9-26-15(8-27-17)19(30)28-11-5-13(18(24)14(23)6-11)21(10-22)12-7-16(12)32-20(25)29-21/h5-6,8-9,12,16H,4,7,10H2,1H3,(H2,25,29)(H,28,30)/t12-,16+,21-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171581
PNG
(US9085576, 215 | US9611261, Example 215)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(Cl)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:24|
Show InChI InChI=1S/C21H18ClF2N5O3/c1-2-3-6-31-17-10-26-15(9-27-17)18(30)28-11-4-5-14(22)12(7-11)21(19(23)24)13-8-16(13)32-20(25)29-21/h4-5,7,9-10,13,16,19H,6,8H2,1H3,(H2,25,29)(H,28,30)/t13-,16+,21+/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171477
PNG
(US9085576, 111 | US9085576, 115 | US9611261, Examp...)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F |r,t:1|
Show InChI InChI=1S/C20H15F4N5O3/c1-2-3-31-15-8-26-13(7-27-15)17(30)28-9-4-11(16(22)12(21)5-9)20(18(23)24)10-6-14(10)32-19(25)29-20/h1,4-5,7-8,10,14,18H,3,6H2,(H2,25,29)(H,28,30)/t10-,14+,20-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171651
PNG
(US9085576, 285 | US9611261, Example 285)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(Cl)c(c1)[C@@]1(CF)N=C(N)O[C@@H]2C[C@H]12 |r,t:26|
Show InChI InChI=1S/C21H19ClFN5O3/c1-2-3-6-30-18-10-25-16(9-26-18)19(29)27-12-4-5-15(22)13(7-12)21(11-23)14-8-17(14)31-20(24)28-21/h4-5,7,9-10,14,17H,6,8,11H2,1H3,(H2,24,28)(H,27,29)/t14-,17+,21+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171565
PNG
(US9085576, 199 | US9611261, Example 199)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(CF)N=C(N)O[C@@H]2C[C@H]12 |r,t:26|
Show InChI InChI=1S/C21H19F2N5O3/c1-2-3-6-30-18-10-25-16(9-26-18)19(29)27-12-4-5-15(23)13(7-12)21(11-22)14-8-17(14)31-20(24)28-21/h4-5,7,9-10,14,17H,6,8,11H2,1H3,(H2,24,28)(H,27,29)/t14-,17+,21+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171587
PNG
(US9085576, 221 | US9611261, Example 221)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1Cl |r,t:1|
Show InChI InChI=1S/C20H16ClF2N5O3/c1-2-5-30-16-9-25-14(8-26-16)17(29)27-10-3-4-13(21)11(6-10)20(18(22)23)12-7-15(12)31-19(24)28-20/h1,3-4,6,8-9,12,15,18H,5,7H2,(H2,24,28)(H,27,29)/t12-,15+,20+/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171683
PNG
(US9085576, 317 | US9611261, Example 317)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1Cl |r,t:1|
Show InChI InChI=1S/C20H16ClF2N5O3/c1-2-3-30-16-8-25-14(7-26-16)18(29)27-10-4-12(17(21)13(23)5-10)20(9-22)11-6-15(11)31-19(24)28-20/h1,4-5,7-8,11,15H,3,6,9H2,(H2,24,28)(H,27,29)/t11-,15+,20-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171461
PNG
(US9085576, 95 | US9611261, Example 95)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C20H16F3N5O3/c1-2-5-30-16-9-25-14(8-26-16)17(29)27-10-3-4-13(21)11(6-10)20(18(22)23)12-7-15(12)31-19(24)28-20/h1,3-4,6,8-9,12,15,18H,5,7H2,(H2,24,28)(H,27,29)/t12-,15+,20+/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171576
PNG
(BDBM171582 | US9085576, 210 | US9085576, 216 | US9...)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(Cl)c(c1)[C@@]1(N=C(N)O[C@H]2C[C@@H]12)C(F)F |r,t:24|
Show InChI InChI=1S/C21H18ClF2N5O3/c1-2-3-6-31-17-10-26-15(9-27-17)18(30)28-11-4-5-14(22)12(7-11)21(19(23)24)13-8-16(13)32-20(25)29-21/h4-5,7,9-10,13,16,19H,6,8H2,1H3,(H2,25,29)(H,28,30)/t13-,16+,21+/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171399
PNG
(US9085576, 33 | US9611261, Example 33)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F |r,t:1|
Show InChI InChI=1S/C20H16F3N5O3/c1-2-3-30-16-8-25-14(7-26-16)18(29)27-10-4-12(17(23)13(22)5-10)20(9-21)11-6-15(11)31-19(24)28-20/h1,4-5,7-8,11,15H,3,6,9H2,(H2,24,28)(H,27,29)/t11-,15+,20-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171645
PNG
(US9085576, 279 | US9611261, Example 279)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1Cl |r,t:1|
Show InChI InChI=1S/C20H17ClFN5O3/c1-2-5-29-17-9-24-15(8-25-17)18(28)26-11-3-4-14(21)12(6-11)20(10-22)13-7-16(13)30-19(23)27-20/h1,3-4,6,8-9,13,16H,5,7,10H2,(H2,23,27)(H,26,28)/t13-,16+,20+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171599
PNG
(US9085576, 233 | US9611261, Example 233)
Show SMILES CC#CCOc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:24|
Show InChI InChI=1S/C22H19F3N4O3/c1-2-3-8-31-13-5-7-17(27-11-13)19(30)28-12-4-6-16(23)14(9-12)22(20(24)25)15-10-18(15)32-21(26)29-22/h4-7,9,11,15,18,20H,8,10H2,1H3,(H2,26,29)(H,28,30)/t15-,18+,22+/m0/s1
PDB
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n/an/a 5.70n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171684
PNG
(US9085576, 318 | US9611261, Example 318)
Show SMILES NC1=N[C@](CF)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1Cl |r,t:1|
Show InChI InChI=1S/C20H16ClF2N5O3/c1-2-3-30-16-8-25-14(7-26-16)18(29)27-10-4-12(17(21)13(23)5-10)20(9-22)11-6-15(11)31-19(24)28-20/h1,4-5,7-8,11,15H,3,6,9H2,(H2,24,28)(H,27,29)/t11-,15+,20-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171585
PNG
(US9085576, 219 | US9085576, 222 | US9611261, Examp...)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1Cl |r,t:1|
Show InChI InChI=1S/C20H16ClF2N5O3/c1-2-5-30-16-9-25-14(8-26-16)17(29)27-10-3-4-13(21)11(6-10)20(18(22)23)12-7-15(12)31-19(24)28-20/h1,3-4,6,8-9,12,15,18H,5,7H2,(H2,24,28)(H,27,29)/t12-,15+,20+/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171563
PNG
(US9085576, 197 | US9611261, Example 197)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C20H17F2N5O3/c1-2-5-29-17-9-24-15(8-25-17)18(28)26-11-3-4-14(22)12(6-11)20(10-21)13-7-16(13)30-19(23)27-20/h1,3-4,6,8-9,13,16H,5,7,10H2,(H2,23,27)(H,26,28)/t13-,16+,20+/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM314888
PNG
(N-(3-((1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-...)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(CCC#CC3CC3)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C24H22F3N5O2/c25-18-8-7-14(9-16(18)24(22(26)27)17-10-20(17)34-23(28)32-24)31-21(33)19-12-29-15(11-30-19)4-2-1-3-13-5-6-13/h7-9,11-13,17,20,22H,2,4-6,10H2,(H2,28,32)(H,31,33)/t17-,20+,24+/m0/s1
PDB
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n/an/a 7.60n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171528
PNG
(US9085576, 162 | US9611261, Example 162)
Show SMILES C[C@H](Oc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F)C#C |r,t:22|
Show InChI InChI=1S/C21H18F3N5O3/c1-3-10(2)31-17-9-26-15(8-27-17)18(30)28-11-4-5-14(22)12(6-11)21(19(23)24)13-7-16(13)32-20(25)29-21/h1,4-6,8-10,13,16,19H,7H2,2H3,(H2,25,29)(H,28,30)/t10-,13-,16+,21+/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171569
PNG
(US9085576, 203 | US9611261, Example 203)
Show SMILES CC#CCOc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(CF)N=C(N)O[C@@H]2C[C@H]12 |r,t:26|
Show InChI InChI=1S/C22H20F2N4O3/c1-2-3-8-30-14-5-7-18(26-11-14)20(29)27-13-4-6-17(24)15(9-13)22(12-23)16-10-19(16)31-21(25)28-22/h4-7,9,11,16,19H,8,10,12H2,1H3,(H2,25,28)(H,27,29)/t16-,19+,22+/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171580
PNG
(US9085576, 214 | US9611261, Example 214)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(Br)cn2)ccc1Cl |r,t:1|
Show InChI InChI=1S/C18H14BrClF2N4O2/c19-8-1-4-13(24-7-8)15(27)25-9-2-3-12(20)10(5-9)18(16(21)22)11-6-14(11)28-17(23)26-18/h1-5,7,11,14,16H,6H2,(H2,23,26)(H,25,27)/t11-,14+,18+/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171572
PNG
(US9085576, 206 | US9611261, Example 206)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC#C)cn2)cnc1F |r,t:1|
Show InChI InChI=1S/C19H16F2N6O3/c1-2-3-29-15-8-23-13(7-24-15)17(28)26-10-4-12(16(21)25-6-10)19(9-20)11-5-14(11)30-18(22)27-19/h1,4,6-8,11,14H,3,5,9H2,(H2,22,27)(H,26,28)/t11-,14+,19-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171480
PNG
(US9085576, 114 | US9611261, Example 114)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F |r,t:1|
Show InChI InChI=1S/C17H12ClF6N5O2/c18-8-4-29(15(23)24)28-12(8)13(30)26-5-1-7(11(20)9(19)2-5)17(14(21)22)6-3-10(6)31-16(25)27-17/h1-2,4,6,10,14-15H,3H2,(H2,25,27)(H,26,30)/t6-,10+,17-/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171688
PNG
(US9085576, 444 | US9611261, Example 444)
Show SMILES Cc1cc(NC(=O)c2ccc(Cl)cc2CF)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:23|
Show InChI InChI=1S/C21H18ClF4N3O2/c1-9-4-12(28-18(30)13-3-2-11(22)5-10(13)8-23)6-15(17(9)24)21(19(25)26)14-7-16(14)31-20(27)29-21/h2-6,14,16,19H,7-8H2,1H3,(H2,27,29)(H,28,30)/t14-,16+,21-/m0/s1
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n/an/a 10.5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171590
PNG
(US9085576, 224 | US9611261, Example 224)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1Cl |r,t:1|
Show InChI InChI=1S/C17H13Cl2F4N5O2/c18-9-2-1-6(25-13(29)12-10(19)5-28(27-12)15(22)23)3-7(9)17(14(20)21)8-4-11(8)30-16(24)26-17/h1-3,5,8,11,14-15H,4H2,(H2,24,26)(H,25,29)/t8-,11+,17+/m0/s1
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n/an/a 10.5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171534
PNG
(US9085576, 168 | US9611261, Example 168)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2coc(CF)n2)ccc1F |r,t:1|
Show InChI InChI=1S/C17H14F4N4O3/c18-5-13-24-11(6-27-13)14(26)23-7-1-2-10(19)8(3-7)17(15(20)21)9-4-12(9)28-16(22)25-17/h1-3,6,9,12,15H,4-5H2,(H2,22,25)(H,23,26)/t9-,12+,17+/m0/s1
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n/an/a 11.6n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171765
PNG
(US9085576, 391 | US9611261, Example 391)
Show SMILES COCc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F)C#N |r,t:22|
Show InChI InChI=1S/C21H18F3N5O3/c1-31-9-11-4-10(7-25)8-27-17(11)18(30)28-12-2-3-15(22)13(5-12)21(19(23)24)14-6-16(14)32-20(26)29-21/h2-5,8,14,16,19H,6,9H2,1H3,(H2,26,29)(H,28,30)/t14-,16+,21+/m0/s1
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n/an/a 11.6n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171791
PNG
(US9085576, 416 | US9611261, Example 416)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC3CCCCC3)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C24H26F3N5O3/c25-17-7-6-14(8-15(17)24(22(26)27)16-9-19(16)35-23(28)32-24)31-21(33)18-10-30-20(11-29-18)34-12-13-4-2-1-3-5-13/h6-8,10-11,13,16,19,22H,1-5,9,12H2,(H2,28,32)(H,31,33)/t16-,19+,24+/m0/s1
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n/an/a 12.1n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171533
PNG
(US9085576, 167 | US9611261, Example 167)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCc3ncco3)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C21H17F3N6O4/c22-13-2-1-10(5-11(13)21(19(23)24)12-6-15(12)34-20(25)30-21)29-18(31)14-7-28-16(8-27-14)33-9-17-26-3-4-32-17/h1-5,7-8,12,15,19H,6,9H2,(H2,25,30)(H,29,31)/t12-,15+,21+/m0/s1
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n/an/a 12.4n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171577
PNG
(US9085576, 211 | US9611261, Example 211)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1Cl |r,t:1|
Show InChI InChI=1S/C18H13Cl3F2N4O2/c19-7-3-12(21)14(25-6-7)15(28)26-8-1-2-11(20)9(4-8)18(16(22)23)10-5-13(10)29-17(24)27-18/h1-4,6,10,13,16H,5H2,(H2,24,27)(H,26,28)/t10-,13+,18+/m0/s1
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n/an/a 12.6n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171422
PNG
(US9085576, 56 | US9611261, Example 56)
Show SMILES CC#CCOc1cnc(C(=O)Nc2ccc(F)c(c2)[C@@]2(C)N=C(N)O[C@@H]3C[C@H]23)c(C)c1 |r,t:22|
Show InChI InChI=1S/C23H23FN4O3/c1-4-5-8-30-15-9-13(2)20(26-12-15)21(29)27-14-6-7-18(24)16(10-14)23(3)17-11-19(17)31-22(25)28-23/h6-7,9-10,12,17,19H,8,11H2,1-3H3,(H2,25,28)(H,27,29)/t17-,19+,23+/m0/s1
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n/an/a 12.9n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171456
PNG
(US9085576, 90 | US9611261, Example 90)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)cc(Cl)c1F |r,t:1|
Show InChI InChI=1S/C19H15ClF5N5O3/c20-11-2-8(29-16(31)12-4-28-14(5-27-12)32-7-19(23,24)25)1-10(15(11)22)18(6-21)9-3-13(9)33-17(26)30-18/h1-2,4-5,9,13H,3,6-7H2,(H2,26,30)(H,29,31)/t9-,13+,18-/m0/s1
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n/an/a 13.6n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171529
PNG
(US9085576, 163 | US9611261, Example 163)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F |r,t:1|
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-5-28(15(22)23)27-12(9)13(29)25-6-1-2-10(19)7(3-6)17(14(20)21)8-4-11(8)30-16(24)26-17/h1-3,5,8,11,14-15H,4H2,(H2,24,26)(H,25,29)/t8-,11+,17+/m0/s1
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n/an/a 13.7n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171656
PNG
(US9085576, 290 | US9611261, Example 290)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ncc(Br)cc2C(F)F)ccc1F |r,t:1|
Show InChI InChI=1S/C19H14BrF5N4O2/c20-7-3-9(15(22)23)14(27-6-7)16(30)28-8-1-2-12(21)10(4-8)19(17(24)25)11-5-13(11)31-18(26)29-19/h1-4,6,11,13,15,17H,5H2,(H2,26,29)(H,28,30)/t11-,13+,19+/m0/s1
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n/an/a 14.1n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171410
PNG
(US9085576, 44 | US9611261, Example 44)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F)C#N |r,t:20|
Show InChI InChI=1S/C20H16F3N5O2/c1-9-4-10(7-24)8-26-16(9)17(29)27-11-2-3-14(21)12(5-11)20(18(22)23)13-6-15(13)30-19(25)28-20/h2-5,8,13,15,18H,6H2,1H3,(H2,25,28)(H,27,29)/t13-,15+,20+/m0/s1
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n/an/a 14.2n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171769
PNG
(US9085576, 395 | US9611261, Example 395)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ncc(cc2C(F)F)C#N)ccc1F |r,t:1|
Show InChI InChI=1S/C20H14F5N5O2/c21-13-2-1-9(29-17(31)15-10(16(22)23)3-8(6-26)7-28-15)4-11(13)20(18(24)25)12-5-14(12)32-19(27)30-20/h1-4,7,12,14,16,18H,5H2,(H2,27,30)(H,29,31)/t12-,14+,20+/m0/s1
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n/an/a 14.4n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171583
PNG
(US9085576, 217 | US9611261, Example 217)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(Cl)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F)C(F)(F)F |r,t:20|
Show InChI InChI=1S/C20H16ClF5N4O2/c1-8-4-9(20(24,25)26)7-28-15(8)16(31)29-10-2-3-13(21)11(5-10)19(17(22)23)12-6-14(12)32-18(27)30-19/h2-5,7,12,14,17H,6H2,1H3,(H2,27,30)(H,29,31)/t12-,14+,19+/m0/s1
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n/an/a 15.1n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171432
PNG
(US9085576, 66 | US9611261, Example 66)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:1|
Show InChI InChI=1S/C19H13ClF3N5O2/c20-12-3-8(6-24)7-26-15(12)16(29)27-9-1-2-13(21)10(4-9)19(17(22)23)11-5-14(11)30-18(25)28-19/h1-4,7,11,14,17H,5H2,(H2,25,28)(H,27,29)/t11-,14+,19+/m0/s1
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n/an/a 15.3n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171598
PNG
(US9085576, 232 | US9611261, Example 232)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(OCC#C)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C21H17F3N4O3/c1-2-7-30-12-4-6-16(26-10-12)18(29)27-11-3-5-15(22)13(8-11)21(19(23)24)14-9-17(14)31-20(25)28-21/h1,3-6,8,10,14,17,19H,7,9H2,(H2,25,28)(H,27,29)/t14-,17+,21+/m0/s1
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n/an/a 16.4n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171770
PNG
(US9085576, 396 | US9611261, Example 396)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ncc(cc2CO)C#N)ccc1F |r,t:1|
Show InChI InChI=1S/C20H16F3N5O3/c21-14-2-1-11(27-17(30)16-10(8-29)3-9(6-24)7-26-16)4-12(14)20(18(22)23)13-5-15(13)31-19(25)28-20/h1-4,7,13,15,18,29H,5,8H2,(H2,25,28)(H,27,30)/t13-,15+,20+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171674
PNG
(US9085576, 308 | US9611261, Example 308)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ncc(Cl)cc2CF)ccc1F |r,t:1|
Show InChI InChI=1S/C19H15ClF4N4O2/c20-9-3-8(6-21)15(26-7-9)16(29)27-10-1-2-13(22)11(4-10)19(17(23)24)12-5-14(12)30-18(25)28-19/h1-4,7,12,14,17H,5-6H2,(H2,25,28)(H,27,29)/t12-,14+,19+/m0/s1
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n/an/a 17.7n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171412
PNG
(US9085576, 46 | US9611261, Example 46)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)cc(F)c1F |r,t:1|
Show InChI InChI=1S/C17H13ClF5N5O2/c18-9-4-28(15(22)23)27-13(9)14(29)25-6-1-8(12(21)10(20)2-6)17(5-19)7-3-11(7)30-16(24)26-17/h1-2,4,7,11,15H,3,5H2,(H2,24,26)(H,25,29)/t7-,11+,17-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171589
PNG
(US9085576, 223 | US9611261, Example 223)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(Cl)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F)C#N |r,t:20|
Show InChI InChI=1S/C20H16ClF2N5O2/c1-9-4-10(7-24)8-26-16(9)17(29)27-11-2-3-14(21)12(5-11)20(18(22)23)13-6-15(13)30-19(25)28-20/h2-5,8,13,15,18H,6H2,1H3,(H2,25,28)(H,27,29)/t13-,15+,20+/m0/s1
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n/an/a 18.4n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171482
PNG
(US9085576, 116 | US9611261, Example 116)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(Br)cn2)cc(F)c1F |r,t:1|
Show InChI InChI=1S/C18H13BrF4N4O2/c19-7-1-2-12(25-6-7)15(28)26-8-3-10(14(21)11(20)4-8)18(16(22)23)9-5-13(9)29-17(24)27-18/h1-4,6,9,13,16H,5H2,(H2,24,27)(H,26,28)/t9-,13+,18-/m0/s1
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n/an/a 18.5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171586
PNG
(US9085576, 220 | US9085576, 225 | US9611261, Examp...)
Show SMILES NC1=N[C@](C(F)F)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1Cl |r,t:1|
Show InChI InChI=1S/C17H13Cl2F4N5O2/c18-9-2-1-6(25-13(29)12-10(19)5-28(27-12)15(22)23)3-7(9)17(14(20)21)8-4-11(8)30-16(24)26-17/h1-3,5,8,11,14-15H,4H2,(H2,24,26)(H,25,29)/t8-,11+,17+/m1/s1
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n/an/a 18.8n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171459
PNG
(US9085576, 93 | US9085576, 98 | US9611261, Example...)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1Cl |r,t:1|
Show InChI InChI=1S/C19H14ClF2N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1
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n/an/a 19.1n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171531
PNG
(US9085576, 165 | US9611261, Example 165)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCc3nccs3)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C21H17F3N6O3S/c22-13-2-1-10(5-11(13)21(19(23)24)12-6-15(12)33-20(25)30-21)29-18(31)14-7-28-16(8-27-14)32-9-17-26-3-4-34-17/h1-5,7-8,12,15,19H,6,9H2,(H2,25,30)(H,29,31)/t12-,15+,21+/m0/s1
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n/an/a 19.2n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171473
PNG
(US9085576, 107 | US9611261, Example 107)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F |r,t:1|
Show InChI InChI=1S/C18H13ClF4N4O2/c19-7-1-2-12(25-6-7)15(28)26-8-3-10(14(21)11(20)4-8)18(16(22)23)9-5-13(9)29-17(24)27-18/h1-4,6,9,13,16H,5H2,(H2,24,27)(H,26,28)/t9-,13+,18-/m0/s1
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n/an/a 19.6n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171483
PNG
(US9085576, 117 | US9611261, Example 117)
Show SMILES NC1=N[C@@](CF)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H15ClF2N4O2/c19-9-1-4-14(23-7-9)16(26)24-10-2-3-13(21)11(5-10)18(8-20)12-6-15(12)27-17(22)25-18/h1-5,7,12,15H,6,8H2,(H2,22,25)(H,24,26)/t12-,15+,18+/m0/s1
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n/an/a 21.1n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171498
PNG
(US9085576, 132 | US9611261, Example 132)
Show SMILES Cc1cc(NC(=O)c2ncc(cc2C)C#N)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:23|
Show InChI InChI=1S/C21H18F3N5O2/c1-9-4-12(28-18(30)17-10(2)3-11(7-25)8-27-17)5-14(16(9)22)21(19(23)24)13-6-15(13)31-20(26)29-21/h3-5,8,13,15,19H,6H2,1-2H3,(H2,26,29)(H,28,30)/t13-,15+,21-/m0/s1
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n/an/a 21.4n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM171604
PNG
(US9085576, 238 | US9611261, Example 238)
Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OC(F)F)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H14F5N5O3/c19-10-2-1-7(27-14(29)11-5-26-13(6-25-11)31-16(22)23)3-8(10)18(15(20)21)9-4-12(9)30-17(24)28-18/h1-3,5-6,9,12,15-16H,4H2,(H2,24,28)(H,27,29)/t9-,12+,18+/m0/s1
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n/an/a 21.4n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...

US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
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