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Patent code US9732088

Compile Data Set for Download or QSAR
Found 116 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))		BDBM335430
PNG
((3R,6S)-5-amino-3-(2-((3- bromo-1,7-naphthyridin-8...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ncc1F
Show InChI InChI=1S/C22H22BrFN6O2S/c1-21(11-33(31,32)22(2,13-3-4-13)20(25)30-21)15-8-17(27-10-16(15)24)29-19-18-12(5-6-26-19)7-14(23)9-28-18/h5-10,13H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 0.350n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335458
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F
Show InChI InChI=1S/C23H23BrFN5O2S/c1-22(12-33(31,32)23(2,14-3-4-14)21(26)30-22)17-10-16(5-6-18(17)25)29-20-19-13(7-8-27-20)9-15(24)11-28-19/h5-11,14H,3-4,12H2,1-2H3,(H2,26,30)(H,27,29)/t22-,23-/m0/s1
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 0.410n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335434
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,14-4-5-14)21(25)30-22)16-9-18(27-11-17(16)24)29-20-19-13(6-7-26-20)8-15(33-3)10-28-19/h6-11,14H,4-5,12H2,1-3H3,(H2,25,30)(H,26,27,29)/t22-,23-/m0/s1
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 0.570n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335466
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(O)cnc23)ncc1F
Show InChI InChI=1S/C22H23FN6O3S/c1-21(11-33(31,32)22(2,13-3-4-13)20(24)29-21)15-8-17(26-10-16(15)23)28-19-18-12(5-6-25-19)7-14(30)9-27-18/h5-10,13,30H,3-4,11H2,1-2H3,(H2,24,29)(H,25,26,28)/t21-,22-/m0/s1
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 0.590n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335424
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-6-(fluoromet...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](CF)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C24H22F2N6O2S/c1-23(13-35(33,34)24(12-25,16-2-3-16)22(28)32-23)18-9-17(4-5-19(18)26)31-21-20-15(6-7-29-21)8-14(10-27)11-30-20/h4-9,11,16H,2-3,12-13H2,1H3,(H2,28,32)(H,29,31)/t23-,24-/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335459
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C24H23FN6O2S/c1-23(13-34(32,33)24(2,16-3-4-16)22(27)31-23)18-10-17(5-6-19(18)25)30-21-20-15(7-8-28-21)9-14(11-26)12-29-20/h5-10,12,16H,3-4,13H2,1-2H3,(H2,27,31)(H,28,30)/t23-,24-/m0/s1
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 0.640n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335447
PNG
((3R,6S)-5-amino-3-(2-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C26H27FN6O3S/c1-4-5-10-36-18-11-16-8-9-29-23(22(16)31-13-18)32-21-12-19(20(27)14-30-21)25(2)15-37(34,35)26(3,17-6-7-17)24(28)33-25/h8-9,11-14,17H,6-7,10,15H2,1-3H3,(H2,28,33)(H,29,30,32)/t25-,26-/m0/s1
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 0.640n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335454
PNG
((3R,6S)-5-amino-3-(5-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C25H25F2N7O3S/c1-3-4-9-37-19-12-30-20-18(33-19)7-8-29-22(20)32-16-10-17(21(27)31-11-16)24(2)14-38(35,36)25(13-26,15-5-6-15)23(28)34-24/h7-8,10-12,15H,5-6,9,13-14H2,1-2H3,(H2,28,34)(H,29,32)/t24-,25-/m0/s1
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 0.650n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335456
PNG
((3R,6S)-5-amino-3-(5-((7- bromopyrido[3,2-d]pyrimi...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(Br)cnc23)ccc1F
Show InChI InChI=1S/C22H22BrFN6O2S/c1-21(10-33(31,32)22(2,12-3-4-12)20(25)30-21)15-8-14(5-6-16(15)24)29-19-18-17(27-11-28-19)7-13(23)9-26-18/h5-9,11-12H,3-4,10H2,1-2H3,(H2,25,30)(H,27,28,29)/t21-,22-/m0/s1
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 0.730n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335447
PNG
((3R,6S)-5-amino-3-(2-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C26H27FN6O3S/c1-4-5-10-36-18-11-16-8-9-29-23(22(16)31-13-18)32-21-12-19(20(27)14-30-21)25(2)15-37(34,35)26(3,17-6-7-17)24(28)33-25/h8-9,11-14,17H,6-7,10,15H2,1-3H3,(H2,28,33)(H,29,30,32)/t25-,26-/m0/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335474
PNG
((3R,6S)-5-amino-3-(2-((7- chloro-1,5-naphthyridin-...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ccnc3cc(Cl)cnc23)ncc1F
Show InChI InChI=1S/C22H22ClFN6O2S/c1-21(11-33(31,32)22(2,12-3-4-12)20(25)30-21)14-8-18(27-10-15(14)24)29-16-5-6-26-17-7-13(23)9-28-19(16)17/h5-10,12H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 0.820n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335466
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(O)cnc23)ncc1F
Show InChI InChI=1S/C22H23FN6O3S/c1-21(11-33(31,32)22(2,13-3-4-13)20(24)29-21)15-8-17(26-10-16(15)23)28-19-18-12(5-6-25-19)7-14(30)9-27-18/h5-10,13,30H,3-4,11H2,1-2H3,(H2,24,29)(H,25,26,28)/t21-,22-/m0/s1
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 0.890n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335448
PNG
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C26H26F2N6O3S/c1-3-4-9-37-19-10-16-7-8-30-23(21(16)31-13-19)33-18-11-20(22(28)32-12-18)25(2)15-38(35,36)26(14-27,17-5-6-17)24(29)34-25/h7-8,10-13,17H,5-6,9,14-15H2,1-2H3,(H2,29,34)(H,30,33)/t25-,26-/m0/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335467
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(F)cnc23)ncc1F
Show InChI InChI=1S/C22H22F2N6O2S/c1-21(11-33(31,32)22(2,13-3-4-13)20(25)30-21)15-8-17(27-10-16(15)24)29-19-18-12(5-6-26-19)7-14(23)9-28-18/h5-10,13H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335454
PNG
((3R,6S)-5-amino-3-(5-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C25H25F2N7O3S/c1-3-4-9-37-19-12-30-20-18(33-19)7-8-29-22(20)32-16-10-17(21(27)31-11-16)24(2)14-38(35,36)25(13-26,15-5-6-15)23(28)34-24/h7-8,10-12,15H,5-6,9,13-14H2,1-2H3,(H2,28,34)(H,29,32)/t24-,25-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335469
PNG
((3R,6S)-5-amino-3-(2-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C25H26FN7O3S/c1-4-5-10-36-20-13-30-21-18(31-20)8-9-28-22(21)32-19-11-16(17(26)12-29-19)24(2)14-37(34,35)25(3,15-6-7-15)23(27)33-24/h8-9,11-13,15H,6-7,10,14H2,1-3H3,(H2,27,33)(H,28,29,32)/t24-,25-/m0/s1
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 1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335424
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-6-(fluoromet...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](CF)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C24H22F2N6O2S/c1-23(13-35(33,34)24(12-25,16-2-3-16)22(28)32-23)18-9-17(4-5-19(18)26)31-21-20-15(6-7-29-21)8-14(10-27)11-30-20/h4-9,11,16H,2-3,12-13H2,1H3,(H2,28,32)(H,29,31)/t23-,24-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335444
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((2- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(11-34(31,32)22(2,12-4-5-12)20(24)30-21)13-8-16(26-9-14(13)23)29-19-18-15(6-7-25-19)28-17(33-3)10-27-18/h6-10,12H,4-5,11H2,1-3H3,(H2,24,30)(H,25,26,29)/t21-,22-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335458
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F
Show InChI InChI=1S/C23H23BrFN5O2S/c1-22(12-33(31,32)23(2,14-3-4-14)21(26)30-22)17-10-16(5-6-18(17)25)29-20-19-13(7-8-27-20)9-15(24)11-28-19/h5-11,14H,3-4,12H2,1-2H3,(H2,26,30)(H,27,29)/t22-,23-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335457
PNG
(4-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C23H22FN7O2S/c1-22(11-34(32,33)23(2,14-3-4-14)21(26)31-22)16-8-15(5-6-17(16)24)30-20-19-18(28-12-29-20)7-13(9-25)10-27-19/h5-8,10,12,14H,3-4,11H2,1-2H3,(H2,26,31)(H,28,29,30)/t22-,23-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335469
PNG
((3R,6S)-5-amino-3-(2-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C25H26FN7O3S/c1-4-5-10-36-20-13-30-21-18(31-20)8-9-28-22(21)32-19-11-16(17(26)12-29-19)24(2)14-37(34,35)25(3,15-6-7-15)23(27)33-24/h8-9,11-13,15H,6-7,10,14H2,1-3H3,(H2,27,33)(H,28,29,32)/t24-,25-/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335431
PNG
(8-((4-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ncc1F
Show InChI InChI=1S/C23H22FN7O2S/c1-22(12-34(32,33)23(2,15-3-4-15)21(26)31-22)16-8-18(28-11-17(16)24)30-20-19-14(5-6-27-20)7-13(9-25)10-29-19/h5-8,10-11,15H,3-4,12H2,1-2H3,(H2,26,31)(H,27,28,30)/t22-,23-/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335430
PNG
((3R,6S)-5-amino-3-(2-((3- bromo-1,7-naphthyridin-8...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ncc1F
Show InChI InChI=1S/C22H22BrFN6O2S/c1-21(11-33(31,32)22(2,13-3-4-13)20(25)30-21)15-8-17(27-10-16(15)24)29-19-18-12(5-6-26-19)7-14(23)9-28-18/h5-10,13H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335459
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C24H23FN6O2S/c1-23(13-34(32,33)24(2,16-3-4-16)22(27)31-23)18-10-17(5-6-19(18)25)30-21-20-15(7-8-28-21)9-14(11-26)12-29-20/h5-10,12,16H,3-4,13H2,1-2H3,(H2,27,31)(H,28,30)/t23-,24-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335475
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((7- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ccnc3cc(F)cnc23)ncc1F
Show InChI InChI=1S/C22H22F2N6O2S/c1-21(11-33(31,32)22(2,12-3-4-12)20(25)30-21)14-8-18(27-10-15(14)24)29-16-5-6-26-17-7-13(23)9-28-19(16)17/h5-10,12H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335470
PNG
((3R,6S)-5-amino-3-(5-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C25H26FN7O3S/c1-4-5-10-36-19-13-29-20-18(32-19)8-9-28-22(20)31-16-11-17(21(26)30-12-16)24(2)14-37(34,35)25(3,15-6-7-15)23(27)33-24/h8-9,11-13,15H,6-7,10,14H2,1-3H3,(H2,27,33)(H,28,31)/t24-,25-/m0/s1
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 1.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335456
PNG
((3R,6S)-5-amino-3-(5-((7- bromopyrido[3,2-d]pyrimi...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(Br)cnc23)ccc1F
Show InChI InChI=1S/C22H22BrFN6O2S/c1-21(10-33(31,32)22(2,12-3-4-12)20(25)30-21)15-8-14(5-6-16(15)24)29-19-18-17(27-11-28-19)7-13(23)9-26-18/h5-9,11-12H,3-4,10H2,1-2H3,(H2,25,30)(H,27,28,29)/t21-,22-/m0/s1
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 1.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335462
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((7- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ccnc2c1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,13-4-5-13)21(25)30-22)15-9-19(27-11-16(15)24)29-17-6-7-26-18-8-14(33-3)10-28-20(17)18/h6-11,13H,4-5,12H2,1-3H3,(H2,25,30)(H,26,27,29)/t22-,23-/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335476
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ccnc2n1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(11-34(31,32)22(2,12-4-5-12)20(24)30-21)13-8-16(26-9-14(13)23)28-15-6-7-25-19-18(15)27-10-17(29-19)33-3/h6-10,12H,4-5,11H2,1-3H3,(H2,24,30)(H,25,26,28,29)/t21-,22-/m0/s1
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 2.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335457
PNG
(4-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C23H22FN7O2S/c1-22(11-34(32,33)23(2,14-3-4-14)21(26)31-22)16-8-15(5-6-17(16)24)30-20-19-18(28-12-29-20)7-13(9-25)10-27-19/h5-8,10,12,14H,3-4,11H2,1-2H3,(H2,26,31)(H,28,29,30)/t22-,23-/m0/s1
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 2.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335461
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((7- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2c1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(11-34(31,32)23(2,13-4-5-13)21(25)30-22)16-8-14(6-7-17(16)24)29-20-19-18(27-12-28-20)9-15(33-3)10-26-19/h6-10,12-13H,4-5,11H2,1-3H3,(H2,25,30)(H,27,28,29)/t22-,23-/m0/s1
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 2.40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335473
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,14-4-5-14)21(25)30-22)17-9-15(10-28-19(17)24)29-20-18-13(6-7-26-20)8-16(33-3)11-27-18/h6-11,14H,4-5,12H2,1-3H3,(H2,25,30)(H,26,29)/t22-,23-/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335434
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,14-4-5-14)21(25)30-22)16-9-18(27-11-17(16)24)29-20-19-13(6-7-26-20)8-15(33-3)10-28-19/h6-11,14H,4-5,12H2,1-3H3,(H2,25,30)(H,26,27,29)/t22-,23-/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335455
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C24H26FN5O3S/c1-23(13-34(31,32)24(2,15-4-5-15)22(26)30-23)18-11-16(6-7-19(18)25)29-21-20-14(8-9-27-21)10-17(33-3)12-28-20/h6-12,15H,4-5,13H2,1-3H3,(H2,26,30)(H,27,29)/t23-,24-/m0/s1
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 2.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335471
PNG
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C26H27FN6O3S/c1-4-5-10-36-19-11-16-8-9-29-23(21(16)30-14-19)32-18-12-20(22(27)31-13-18)25(2)15-37(34,35)26(3,17-6-7-17)24(28)33-25/h8-9,11-14,17H,6-7,10,15H2,1-3H3,(H2,28,33)(H,29,32)/t25-,26-/m0/s1
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 2.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335468
PNG
((3R,6S)-5-amino-3-(2-((3- chloro-1,7-naphthyridin-...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Cl)cnc23)ncc1F
Show InChI InChI=1S/C22H22ClFN6O2S/c1-21(11-33(31,32)22(2,13-3-4-13)20(25)30-21)15-8-17(27-10-16(15)24)29-19-18-12(5-6-26-19)7-14(23)9-28-18/h5-10,13H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 2.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335453
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C23H24F2N6O3S/c1-22(12-35(32,33)23(11-24,14-3-4-14)21(26)31-22)17-8-15(9-29-19(17)25)30-20-18-13(5-6-27-20)7-16(34-2)10-28-18/h5-10,14H,3-4,11-12H2,1-2H3,(H2,26,31)(H,27,30)/t22-,23-/m0/s1
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 3.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335465
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((2- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,13-4-5-13)21(25)30-22)15-10-14(6-7-16(15)24)28-20-19-17(8-9-26-20)29-18(33-3)11-27-19/h6-11,13H,4-5,12H2,1-3H3,(H2,25,30)(H,26,28)/t22-,23-/m0/s1
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 3.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335437
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C24H25F2N5O3S/c1-23(13-35(32,33)24(12-25,15-3-4-15)22(27)31-23)18-10-16(5-6-19(18)26)30-21-20-14(7-8-28-21)9-17(34-2)11-29-20/h5-11,15H,3-4,12-13H2,1-2H3,(H2,27,31)(H,28,30)/t23-,24-/m0/s1
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 3.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335472
PNG
((3R,6S)-3-(2-((1,5- naphthyridin-4-yl)amino)-5- fl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ccnc3cccnc23)ncc1F
Show InChI InChI=1S/C22H23FN6O2S/c1-21(12-32(30,31)22(2,13-5-6-13)20(24)29-21)14-10-18(27-11-15(14)23)28-17-7-9-25-16-4-3-8-26-19(16)17/h3-4,7-11,13H,5-6,12H2,1-2H3,(H2,24,29)(H,25,27,28)/t21-,22-/m0/s1
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 3.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335461
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((7- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2c1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(11-34(31,32)23(2,13-4-5-13)21(25)30-22)16-8-14(6-7-17(16)24)29-20-19-18(27-12-28-20)9-15(33-3)10-26-19/h6-10,12-13H,4-5,11H2,1-3H3,(H2,25,30)(H,27,28,29)/t22-,23-/m0/s1
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 3.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335479
PNG
((3R,6S)-5-amino-3-(2-((7- bromopyrido[3,2-d]pyrimi...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(Br)cnc23)ncc1F
Show InChI InChI=1S/C21H21BrFN7O2S/c1-20(9-33(31,32)21(2,11-3-4-11)19(24)30-20)13-6-16(25-8-14(13)23)29-18-17-15(27-10-28-18)5-12(22)7-26-17/h5-8,10-11H,3-4,9H2,1-2H3,(H2,24,30)(H,25,27,28,29)/t20-,21-/m0/s1
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 3.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335431
PNG
(8-((4-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ncc1F
Show InChI InChI=1S/C23H22FN7O2S/c1-22(12-34(32,33)23(2,15-3-4-15)21(26)31-22)16-8-18(28-11-17(16)24)30-20-19-14(5-6-27-20)7-13(9-25)10-29-19/h5-8,10-11,15H,3-4,12H2,1-2H3,(H2,26,31)(H,27,28,30)/t22-,23-/m0/s1
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 3.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335438
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((2- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C23H24F2N6O3S/c1-22(12-35(32,33)23(11-24,13-3-4-13)21(26)31-22)15-9-14(5-6-16(15)25)29-20-19-17(7-8-27-20)30-18(34-2)10-28-19/h5-10,13H,3-4,11-12H2,1-2H3,(H2,26,31)(H,27,29)/t22-,23-/m0/s1
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 4.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335438
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((2- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C23H24F2N6O3S/c1-22(12-35(32,33)23(11-24,13-3-4-13)21(26)31-22)15-9-14(5-6-16(15)25)29-20-19-17(7-8-27-20)30-18(34-2)10-28-19/h5-10,13H,3-4,11-12H2,1-2H3,(H2,26,31)(H,27,29)/t22-,23-/m0/s1
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 4.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335465
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((2- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,13-4-5-13)21(25)30-22)15-10-14(6-7-16(15)24)28-20-19-17(8-9-26-20)29-18(33-3)11-27-19/h6-11,13H,4-5,12H2,1-3H3,(H2,25,30)(H,26,28)/t22-,23-/m0/s1
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 4.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335476
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ccnc2n1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(11-34(31,32)22(2,12-4-5-12)20(24)30-21)13-8-16(26-9-14(13)23)28-15-6-7-25-19-18(15)27-10-17(29-19)33-3/h6-10,12H,4-5,11H2,1-3H3,(H2,24,30)(H,25,26,28,29)/t21-,22-/m0/s1
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 5.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335462
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((7- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ccnc2c1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,13-4-5-13)21(25)30-22)15-9-19(27-11-16(15)24)29-17-6-7-26-18-8-14(33-3)10-28-20(17)18/h6-11,13H,4-5,12H2,1-3H3,(H2,25,30)(H,26,27,29)/t22-,23-/m0/s1
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 5.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335453
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C23H24F2N6O3S/c1-22(12-35(32,33)23(11-24,14-3-4-14)21(26)31-22)17-8-15(9-29-19(17)25)30-20-18-13(5-6-27-20)7-16(34-2)10-28-18/h5-10,14H,3-4,11-12H2,1-2H3,(H2,26,31)(H,27,30)/t22-,23-/m0/s1
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 6.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335474
PNG
((3R,6S)-5-amino-3-(2-((7- chloro-1,5-naphthyridin-...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ccnc3cc(Cl)cnc23)ncc1F
Show InChI InChI=1S/C22H22ClFN6O2S/c1-21(11-33(31,32)22(2,12-3-4-12)20(25)30-21)14-8-18(27-10-15(14)24)29-16-5-6-26-17-7-13(23)9-28-19(16)17/h5-10,12H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 6.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335427
PNG
(8-((6-((3R,6S)-5-amino-6- cyclopropyl-6-(fluoromet...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](CF)(C2CC2)C(N)=N1)c1nc(Nc2nccc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C23H21F2N7O2S/c1-22(12-35(33,34)23(11-24,15-2-3-15)21(27)32-22)19-16(25)4-5-17(30-19)31-20-18-14(6-7-28-20)8-13(9-26)10-29-18/h4-8,10,15H,2-3,11-12H2,1H3,(H2,27,32)(H,28,30,31)/t22-,23-/m0/s1
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 6.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335473
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,14-4-5-14)21(25)30-22)17-9-15(10-28-19(17)24)29-20-18-13(6-7-26-20)8-16(33-3)11-27-18/h6-11,14H,4-5,12H2,1-3H3,(H2,25,30)(H,26,29)/t22-,23-/m0/s1
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 6.90n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335437
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C24H25F2N5O3S/c1-23(13-35(32,33)24(12-25,15-3-4-15)22(27)31-23)18-10-16(5-6-19(18)26)30-21-20-14(7-8-28-21)9-17(34-2)11-29-20/h5-11,15H,3-4,12-13H2,1-2H3,(H2,27,31)(H,28,30)/t23-,24-/m0/s1
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 7.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335448
PNG
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C26H26F2N6O3S/c1-3-4-9-37-19-10-16-7-8-30-23(21(16)31-13-19)33-18-11-20(22(28)32-12-18)25(2)15-38(35,36)26(14-27,17-5-6-17)24(29)34-25/h7-8,10-13,17H,5-6,9,14-15H2,1-2H3,(H2,29,34)(H,30,33)/t25-,26-/m0/s1
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 7.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335433
PNG
(8-((4-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1nc(Nc2nccc3cc(cnc23)C#N)ncc1F
Show InChI InChI=1S/C22H21FN8O2S/c1-21(11-34(32,33)22(2,14-3-4-14)19(25)31-21)17-15(23)10-28-20(29-17)30-18-16-13(5-6-26-18)7-12(8-24)9-27-16/h5-7,9-10,14H,3-4,11H2,1-2H3,(H2,25,31)(H,26,28,29,30)/t21-,22-/m0/s1
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 7.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335479
PNG
((3R,6S)-5-amino-3-(2-((7- bromopyrido[3,2-d]pyrimi...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(Br)cnc23)ncc1F
Show InChI InChI=1S/C21H21BrFN7O2S/c1-20(9-33(31,32)21(2,11-3-4-11)19(24)30-20)13-6-16(25-8-14(13)23)29-18-17-15(27-10-28-18)5-12(22)7-26-17/h5-8,10-11H,3-4,9H2,1-2H3,(H2,24,30)(H,25,27,28,29)/t20-,21-/m0/s1
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 8.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335475
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((7- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ccnc3cc(F)cnc23)ncc1F
Show InChI InChI=1S/C22H22F2N6O2S/c1-21(11-33(31,32)22(2,12-3-4-12)20(25)30-21)14-8-18(27-10-15(14)24)29-16-5-6-26-17-7-13(23)9-28-19(16)17/h5-10,12H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 8.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335433
PNG
(8-((4-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1nc(Nc2nccc3cc(cnc23)C#N)ncc1F
Show InChI InChI=1S/C22H21FN8O2S/c1-21(11-34(32,33)22(2,14-3-4-14)19(25)31-21)17-15(23)10-28-20(29-17)30-18-16-13(5-6-26-18)7-12(8-24)9-27-16/h5-7,9-10,14H,3-4,11H2,1-2H3,(H2,25,31)(H,26,28,29,30)/t21-,22-/m0/s1
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 8.70n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335455
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C24H26FN5O3S/c1-23(13-34(31,32)24(2,15-4-5-15)22(26)30-23)18-11-16(6-7-19(18)25)29-21-20-14(8-9-27-21)10-17(33-3)12-28-20/h6-12,15H,4-5,13H2,1-3H3,(H2,26,30)(H,27,29)/t23-,24-/m0/s1
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 9.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335468
PNG
((3R,6S)-5-amino-3-(2-((3- chloro-1,7-naphthyridin-...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Cl)cnc23)ncc1F
Show InChI InChI=1S/C22H22ClFN6O2S/c1-21(11-33(31,32)22(2,13-3-4-13)20(25)30-21)15-8-17(27-10-16(15)24)29-19-18-12(5-6-26-19)7-14(23)9-28-18/h5-10,13H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335463
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((7- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2n1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(10-34(31,32)22(2,12-4-5-12)20(24)30-21)14-8-13(6-7-15(14)23)28-18-17-19(27-11-26-18)29-16(33-3)9-25-17/h6-9,11-12H,4-5,10H2,1-3H3,(H2,24,30)(H,26,27,28,29)/t21-,22-/m0/s1
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 11n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335467
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(F)cnc23)ncc1F
Show InChI InChI=1S/C22H22F2N6O2S/c1-21(11-33(31,32)22(2,13-3-4-13)20(25)30-21)15-8-17(27-10-16(15)24)29-19-18-12(5-6-26-19)7-14(23)9-28-18/h5-10,13H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335480
PNG
(4-((4-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(cnc23)C#N)ncc1F
Show InChI InChI=1S/C22H21FN8O2S/c1-21(10-34(32,33)22(2,13-3-4-13)20(25)31-21)14-6-17(26-9-15(14)23)30-19-18-16(28-11-29-19)5-12(7-24)8-27-18/h5-6,8-9,11,13H,3-4,10H2,1-2H3,(H2,25,31)(H,26,28,29,30)/t21-,22-/m0/s1
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 13n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335444
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((2- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(11-34(31,32)22(2,12-4-5-12)20(24)30-21)13-8-16(26-9-14(13)23)29-19-18-15(6-7-25-19)28-17(33-3)10-27-18/h6-10,12H,4-5,11H2,1-3H3,(H2,24,30)(H,25,26,29)/t21-,22-/m0/s1
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 13.6n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335463
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((7- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2n1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(10-34(31,32)22(2,12-4-5-12)20(24)30-21)14-8-13(6-7-15(14)23)28-18-17-19(27-11-26-18)29-16(33-3)9-25-17/h6-9,11-12H,4-5,10H2,1-3H3,(H2,24,30)(H,26,27,28,29)/t21-,22-/m0/s1
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 14n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335427
PNG
(8-((6-((3R,6S)-5-amino-6- cyclopropyl-6-(fluoromet...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](CF)(C2CC2)C(N)=N1)c1nc(Nc2nccc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C23H21F2N7O2S/c1-22(12-35(33,34)23(11-24,15-2-3-15)21(27)32-22)19-16(25)4-5-17(30-19)31-20-18-14(6-7-28-20)8-13(9-26)10-29-18/h4-8,10,15H,2-3,11-12H2,1H3,(H2,27,32)(H,28,30,31)/t22-,23-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335480
PNG
(4-((4-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(cnc23)C#N)ncc1F
Show InChI InChI=1S/C22H21FN8O2S/c1-21(10-34(32,33)22(2,13-3-4-13)20(25)31-21)14-6-17(26-9-15(14)23)30-19-18-16(28-11-29-19)5-12(7-24)8-27-18/h5-6,8-9,11,13H,3-4,10H2,1-2H3,(H2,25,31)(H,26,28,29,30)/t21-,22-/m0/s1
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 19n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335477
PNG
((3R,6S)-5-amino-6- cycIopropyl-3-(2-fluoro-5-((7- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ccnc2c1
Show InChI InChI=1S/C24H26FN5O3S/c1-23(13-34(31,32)24(2,14-4-5-14)22(26)30-23)17-10-15(6-7-18(17)25)29-19-8-9-27-20-11-16(33-3)12-28-21(19)20/h6-12,14H,4-5,13H2,1-3H3,(H2,26,30)(H,27,29)/t23-,24-/m0/s1
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 20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335460
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((7- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2c1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(10-34(31,32)22(2,12-4-5-12)20(24)30-21)14-7-17(25-9-15(14)23)29-19-18-16(27-11-28-19)6-13(33-3)8-26-18/h6-9,11-12H,4-5,10H2,1-3H3,(H2,24,30)(H,25,27,28,29)/t21-,22-/m0/s1
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 21n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335470
PNG
((3R,6S)-5-amino-3-(5-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C25H26FN7O3S/c1-4-5-10-36-19-13-29-20-18(32-19)8-9-28-22(20)31-16-11-17(21(26)30-12-16)24(2)14-37(34,35)25(3,15-6-7-15)23(27)33-24/h8-9,11-13,15H,6-7,10,14H2,1-3H3,(H2,27,33)(H,28,31)/t24-,25-/m0/s1
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 24n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335477
PNG
((3R,6S)-5-amino-6- cycIopropyl-3-(2-fluoro-5-((7- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ccnc2c1
Show InChI InChI=1S/C24H26FN5O3S/c1-23(13-34(31,32)24(2,14-4-5-14)22(26)30-23)17-10-15(6-7-18(17)25)29-19-8-9-27-20-11-16(33-3)12-28-21(19)20/h6-12,14H,4-5,13H2,1-3H3,(H2,26,30)(H,27,29)/t23-,24-/m0/s1
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 27n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335478
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ccnc2n1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,13-4-5-13)21(25)30-22)15-10-14(6-7-16(15)24)28-17-8-9-26-20-19(17)27-11-18(29-20)33-3/h6-11,13H,4-5,12H2,1-3H3,(H2,25,30)(H,26,28,29)/t22-,23-/m0/s1
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 40n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335478
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ccnc2n1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,13-4-5-13)21(25)30-22)15-10-14(6-7-16(15)24)28-17-8-9-26-20-19(17)27-11-18(29-20)33-3/h6-11,13H,4-5,12H2,1-3H3,(H2,25,30)(H,26,28,29)/t22-,23-/m0/s1
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 53n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335472
PNG
((3R,6S)-3-(2-((1,5- naphthyridin-4-yl)amino)-5- fl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ccnc3cccnc23)ncc1F
Show InChI InChI=1S/C22H23FN6O2S/c1-21(12-32(30,31)22(2,13-5-6-13)20(24)29-21)14-10-18(27-11-15(14)23)28-17-7-9-25-16-4-3-8-26-19(16)17/h3-4,7-11,13H,5-6,12H2,1-2H3,(H2,24,29)(H,25,27,28)/t21-,22-/m0/s1
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 59n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335460
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((7- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2c1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(10-34(31,32)22(2,12-4-5-12)20(24)30-21)14-7-17(25-9-15(14)23)29-19-18-16(27-11-28-19)6-13(33-3)8-26-18/h6-9,11-12H,4-5,10H2,1-3H3,(H2,24,30)(H,25,27,28,29)/t21-,22-/m0/s1
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 67n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335471
PNG
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C26H27FN6O3S/c1-4-5-10-36-19-11-16-8-9-29-23(21(16)30-14-19)32-18-12-20(22(27)31-13-18)25(2)15-37(34,35)26(3,17-6-7-17)24(28)33-25/h8-9,11-14,17H,6-7,10,15H2,1-3H3,(H2,28,33)(H,29,32)/t25-,26-/m0/s1
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 120n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM335464
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((7- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2n1
Show InChI InChI=1S/C21H23FN8O3S/c1-20(9-34(31,32)21(2,11-4-5-11)19(23)30-20)12-6-14(24-7-13(12)22)28-17-16-18(27-10-26-17)29-15(33-3)8-25-16/h6-8,10-11H,4-5,9H2,1-3H3,(H2,23,30)(H,24,26,27,28,29)/t20-,21-/m0/s1
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 129n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-2 using the following assay. Inhibitor IC50s at purified human autoBAC...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335458
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F
Show InChI InChI=1S/C23H23BrFN5O2S/c1-22(12-33(31,32)23(2,14-3-4-14)21(26)30-22)17-10-16(5-6-18(17)25)29-20-19-13(7-8-27-20)9-15(24)11-28-19/h5-11,14H,3-4,12H2,1-2H3,(H2,26,30)(H,27,29)/t22-,23-/m0/s1
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 146n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335427
PNG
(8-((6-((3R,6S)-5-amino-6- cyclopropyl-6-(fluoromet...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](CF)(C2CC2)C(N)=N1)c1nc(Nc2nccc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C23H21F2N7O2S/c1-22(12-35(33,34)23(11-24,15-2-3-15)21(27)32-22)19-16(25)4-5-17(30-19)31-20-18-14(6-7-28-20)8-13(9-26)10-29-18/h4-8,10,15H,2-3,11-12H2,1H3,(H2,27,32)(H,28,30,31)/t22-,23-/m0/s1
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 159n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM335464
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((7- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2n1
Show InChI InChI=1S/C21H23FN8O3S/c1-20(9-34(31,32)21(2,11-4-5-11)19(23)30-20)12-6-14(24-7-13(12)22)28-17-16-18(27-10-26-17)29-15(33-3)8-25-16/h6-8,10-11H,4-5,9H2,1-3H3,(H2,23,30)(H,24,26,27,28,29)/t20-,21-/m0/s1
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 271n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The compounds of the invention were determined to be potent inhibitors of BACE-1 using the following assay.The following reagents were used in this a...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335456
PNG
((3R,6S)-5-amino-3-(5-((7- bromopyrido[3,2-d]pyrimi...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(Br)cnc23)ccc1F
Show InChI InChI=1S/C22H22BrFN6O2S/c1-21(10-33(31,32)22(2,12-3-4-12)20(25)30-21)15-8-14(5-6-16(15)24)29-19-18-17(27-11-28-19)7-13(23)9-26-18/h5-9,11-12H,3-4,10H2,1-2H3,(H2,25,30)(H,27,28,29)/t21-,22-/m0/s1
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 321n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335424
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-6-(fluoromet...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](CF)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C24H22F2N6O2S/c1-23(13-35(33,34)24(12-25,16-2-3-16)22(28)32-23)18-9-17(4-5-19(18)26)31-21-20-15(6-7-29-21)8-14(10-27)11-30-20/h4-9,11,16H,2-3,12-13H2,1H3,(H2,28,32)(H,29,31)/t23-,24-/m0/s1
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 563n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335453
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C23H24F2N6O3S/c1-22(12-35(32,33)23(11-24,14-3-4-14)21(26)31-22)17-8-15(9-29-19(17)25)30-20-18-13(5-6-27-20)7-16(34-2)10-28-18/h5-10,14H,3-4,11-12H2,1-2H3,(H2,26,31)(H,27,30)/t22-,23-/m0/s1
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 629n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335473
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,14-4-5-14)21(25)30-22)17-9-15(10-28-19(17)24)29-20-18-13(6-7-26-20)8-16(33-3)11-27-18/h6-11,14H,4-5,12H2,1-3H3,(H2,25,30)(H,26,29)/t22-,23-/m0/s1
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 650n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335459
PNG
(8-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C24H23FN6O2S/c1-23(13-34(32,33)24(2,16-3-4-16)22(27)31-23)18-10-17(5-6-19(18)25)30-21-20-15(7-8-28-21)9-14(11-26)12-29-20/h5-10,12,16H,3-4,13H2,1-2H3,(H2,27,31)(H,28,30)/t23-,24-/m0/s1
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 651n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335433
PNG
(8-((4-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1nc(Nc2nccc3cc(cnc23)C#N)ncc1F
Show InChI InChI=1S/C22H21FN8O2S/c1-21(11-34(32,33)22(2,14-3-4-14)19(25)31-21)17-15(23)10-28-20(29-17)30-18-16-13(5-6-26-18)7-12(8-24)9-27-16/h5-7,9-10,14H,3-4,11H2,1-2H3,(H2,25,31)(H,26,28,29,30)/t21-,22-/m0/s1
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 710n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335474
PNG
((3R,6S)-5-amino-3-(2-((7- chloro-1,5-naphthyridin-...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ccnc3cc(Cl)cnc23)ncc1F
Show InChI InChI=1S/C22H22ClFN6O2S/c1-21(11-33(31,32)22(2,12-3-4-12)20(25)30-21)14-8-18(27-10-15(14)24)29-16-5-6-26-17-7-13(23)9-28-19(16)17/h5-10,12H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 820n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335448
PNG
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C26H26F2N6O3S/c1-3-4-9-37-19-10-16-7-8-30-23(21(16)31-13-19)33-18-11-20(22(28)32-12-18)25(2)15-38(35,36)26(14-27,17-5-6-17)24(29)34-25/h7-8,10-13,17H,5-6,9,14-15H2,1-2H3,(H2,29,34)(H,30,33)/t25-,26-/m0/s1
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 857n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335437
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C24H25F2N5O3S/c1-23(13-35(32,33)24(12-25,15-3-4-15)22(27)31-23)18-10-16(5-6-19(18)26)30-21-20-14(7-8-28-21)9-17(34-2)11-29-20/h5-11,15H,3-4,12-13H2,1-2H3,(H2,27,31)(H,28,30)/t23-,24-/m0/s1
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 1.12E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335455
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C24H26FN5O3S/c1-23(13-34(31,32)24(2,15-4-5-15)22(26)30-23)18-11-16(6-7-19(18)25)29-21-20-14(8-9-27-21)10-17(33-3)12-28-20/h6-12,15H,4-5,13H2,1-3H3,(H2,26,30)(H,27,29)/t23-,24-/m0/s1
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 1.65E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335461
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((7- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2c1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(11-34(31,32)23(2,13-4-5-13)21(25)30-22)16-8-14(6-7-17(16)24)29-20-19-18(27-12-28-20)9-15(33-3)10-26-19/h6-10,12-13H,4-5,11H2,1-3H3,(H2,25,30)(H,27,28,29)/t22-,23-/m0/s1
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 2.16E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335457
PNG
(4-((3-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(cnc23)C#N)ccc1F
Show InChI InChI=1S/C23H22FN7O2S/c1-22(11-34(32,33)23(2,14-3-4-14)21(26)31-22)16-8-15(5-6-17(16)24)30-20-19-18(28-12-29-20)7-13(9-25)10-27-19/h5-8,10,12,14H,3-4,11H2,1-2H3,(H2,26,31)(H,28,29,30)/t22-,23-/m0/s1
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 2.45E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335479
PNG
((3R,6S)-5-amino-3-(2-((7- bromopyrido[3,2-d]pyrimi...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(Br)cnc23)ncc1F
Show InChI InChI=1S/C21H21BrFN7O2S/c1-20(9-33(31,32)21(2,11-3-4-11)19(24)30-20)13-6-16(25-8-14(13)23)29-18-17-15(27-10-28-18)5-12(22)7-26-17/h5-8,10-11H,3-4,9H2,1-2H3,(H2,24,30)(H,25,27,28,29)/t20-,21-/m0/s1
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 3.20E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335454
PNG
((3R,6S)-5-amino-3-(5-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C25H25F2N7O3S/c1-3-4-9-37-19-12-30-20-18(33-19)7-8-29-22(20)32-16-10-17(21(27)31-11-16)24(2)14-38(35,36)25(13-26,15-5-6-15)23(28)34-24/h7-8,10-12,15H,5-6,9,13-14H2,1-2H3,(H2,28,34)(H,29,32)/t24-,25-/m0/s1
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 3.38E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335438
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((2- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C23H24F2N6O3S/c1-22(12-35(32,33)23(11-24,13-3-4-13)21(26)31-22)15-9-14(5-6-16(15)25)29-20-19-17(7-8-27-20)30-18(34-2)10-28-19/h5-10,13H,3-4,11-12H2,1-2H3,(H2,26,31)(H,27,29)/t22-,23-/m0/s1
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 4.01E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335475
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((7- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ccnc3cc(F)cnc23)ncc1F
Show InChI InChI=1S/C22H22F2N6O2S/c1-21(11-33(31,32)22(2,12-3-4-12)20(25)30-21)14-8-18(27-10-15(14)24)29-16-5-6-26-17-7-13(23)9-28-19(16)17/h5-10,12H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 4.90E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335430
PNG
((3R,6S)-5-amino-3-(2-((3- bromo-1,7-naphthyridin-8...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Br)cnc23)ncc1F
Show InChI InChI=1S/C22H22BrFN6O2S/c1-21(11-33(31,32)22(2,13-3-4-13)20(25)30-21)15-8-17(27-10-16(15)24)29-19-18-12(5-6-26-19)7-14(23)9-28-18/h5-10,13H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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 5.53E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335431
PNG
(8-((4-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)C#N)ncc1F
Show InChI InChI=1S/C23H22FN7O2S/c1-22(12-34(32,33)23(2,15-3-4-15)21(26)31-22)16-8-18(28-11-17(16)24)30-20-19-14(5-6-27-20)7-13(9-25)10-29-19/h5-8,10-11,15H,3-4,12H2,1-2H3,(H2,26,31)(H,27,28,30)/t22-,23-/m0/s1
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 6.65E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335465
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((2- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,13-4-5-13)21(25)30-22)15-10-14(6-7-16(15)24)28-20-19-17(8-9-26-20)29-18(33-3)11-27-19/h6-11,13H,4-5,12H2,1-3H3,(H2,25,30)(H,26,28)/t22-,23-/m0/s1
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 7.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335460
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((7- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2c1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(10-34(31,32)22(2,12-4-5-12)20(24)30-21)14-7-17(25-9-15(14)23)29-19-18-16(27-11-28-19)6-13(33-3)8-26-18/h6-9,11-12H,4-5,10H2,1-3H3,(H2,24,30)(H,25,27,28,29)/t21-,22-/m0/s1
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 9.30E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335472
PNG
((3R,6S)-3-(2-((1,5- naphthyridin-4-yl)amino)-5- fl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ccnc3cccnc23)ncc1F
Show InChI InChI=1S/C22H23FN6O2S/c1-21(12-32(30,31)22(2,13-5-6-13)20(24)29-21)14-10-18(27-11-15(14)23)28-17-7-9-25-16-4-3-8-26-19(16)17/h3-4,7-11,13H,5-6,12H2,1-2H3,(H2,24,29)(H,25,27,28)/t21-,22-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335434
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,14-4-5-14)21(25)30-22)16-9-18(27-11-17(16)24)29-20-19-13(6-7-26-20)8-15(33-3)10-28-19/h6-11,14H,4-5,12H2,1-3H3,(H2,25,30)(H,26,27,29)/t22-,23-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335464
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((7- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2n1
Show InChI InChI=1S/C21H23FN8O3S/c1-20(9-34(31,32)21(2,11-4-5-11)19(23)30-20)12-6-14(24-7-13(12)22)28-17-16-18(27-10-26-17)29-15(33-3)8-25-16/h6-8,10-11H,4-5,9H2,1-3H3,(H2,23,30)(H,24,26,27,28,29)/t20-,21-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335468
PNG
((3R,6S)-5-amino-3-(2-((3- chloro-1,7-naphthyridin-...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(Cl)cnc23)ncc1F
Show InChI InChI=1S/C22H22ClFN6O2S/c1-21(11-33(31,32)22(2,13-3-4-13)20(25)30-21)15-8-17(27-10-16(15)24)29-19-18-12(5-6-26-19)7-14(23)9-28-18/h5-10,13H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335471
PNG
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C26H27FN6O3S/c1-4-5-10-36-19-11-16-8-9-29-23(21(16)30-14-19)32-18-12-20(22(27)31-13-18)25(2)15-37(34,35)26(3,17-6-7-17)24(28)33-25/h8-9,11-14,17H,6-7,10,15H2,1-3H3,(H2,28,33)(H,29,32)/t25-,26-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335467
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(F)cnc23)ncc1F
Show InChI InChI=1S/C22H22F2N6O2S/c1-21(11-33(31,32)22(2,13-3-4-13)20(25)30-21)15-8-17(27-10-16(15)24)29-19-18-12(5-6-26-19)7-14(23)9-28-18/h5-10,13H,3-4,11H2,1-2H3,(H2,25,30)(H,26,27,29)/t21-,22-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335470
PNG
((3R,6S)-5-amino-3-(5-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C25H26FN7O3S/c1-4-5-10-36-19-13-29-20-18(32-19)8-9-28-22(20)31-16-11-17(21(26)30-12-16)24(2)14-37(34,35)25(3,15-6-7-15)23(27)33-24/h8-9,11-13,15H,6-7,10,14H2,1-3H3,(H2,27,33)(H,28,31)/t24-,25-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335476
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ccnc2n1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(11-34(31,32)22(2,12-4-5-12)20(24)30-21)13-8-16(26-9-14(13)23)28-15-6-7-25-19-18(15)27-10-17(29-19)33-3/h6-10,12H,4-5,11H2,1-3H3,(H2,24,30)(H,25,26,28,29)/t21-,22-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335477
PNG
((3R,6S)-5-amino-6- cycIopropyl-3-(2-fluoro-5-((7- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ccnc2c1
Show InChI InChI=1S/C24H26FN5O3S/c1-23(13-34(31,32)24(2,14-4-5-14)22(26)30-23)17-10-15(6-7-18(17)25)29-19-8-9-27-20-11-16(33-3)12-28-21(19)20/h6-12,14H,4-5,13H2,1-3H3,(H2,26,30)(H,27,29)/t23-,24-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335463
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((7- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ncnc2n1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(10-34(31,32)22(2,12-4-5-12)20(24)30-21)14-8-13(6-7-15(14)23)28-18-17-19(27-11-26-18)29-16(33-3)9-25-17/h6-9,11-12H,4-5,10H2,1-3H3,(H2,24,30)(H,26,27,28,29)/t21-,22-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335466
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(O)cnc23)ncc1F
Show InChI InChI=1S/C22H23FN6O3S/c1-21(11-33(31,32)22(2,13-3-4-13)20(24)29-21)15-8-17(26-10-16(15)23)28-19-18-12(5-6-25-19)7-14(30)9-27-18/h5-10,13,30H,3-4,11H2,1-2H3,(H2,24,29)(H,25,26,28)/t21-,22-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335469
PNG
((3R,6S)-5-amino-3-(2-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C25H26FN7O3S/c1-4-5-10-36-20-13-30-21-18(31-20)8-9-28-22(21)32-19-11-16(17(26)12-29-19)24(2)14-37(34,35)25(3,15-6-7-15)23(27)33-24/h8-9,11-13,15H,6-7,10,14H2,1-3H3,(H2,27,33)(H,28,29,32)/t24-,25-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335478
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(2-fluoro-5-((3- ...)
Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)ccnc2n1
Show InChI InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,13-4-5-13)21(25)30-22)15-10-14(6-7-16(15)24)28-17-8-9-26-20-19(17)27-11-18(29-20)33-3/h6-11,13H,4-5,12H2,1-3H3,(H2,25,30)(H,26,28,29)/t22-,23-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335444
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((2- ...)
Show SMILES COc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2n1
Show InChI InChI=1S/C22H24FN7O3S/c1-21(11-34(31,32)22(2,12-4-5-12)20(24)30-21)13-8-16(26-9-14(13)23)29-19-18-15(6-7-25-19)28-17(33-3)10-27-18/h6-10,12H,4-5,11H2,1-3H3,(H2,24,30)(H,25,26,29)/t21-,22-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335447
PNG
((3R,6S)-5-amino-3-(2-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1
Show InChI InChI=1S/C26H27FN6O3S/c1-4-5-10-36-18-11-16-8-9-29-23(22(16)31-13-18)32-21-12-19(20(27)14-30-21)25(2)15-37(34,35)26(3,17-6-7-17)24(28)33-25/h8-9,11-14,17H,6-7,10,15H2,1-3H3,(H2,28,33)(H,29,30,32)/t25-,26-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM335480
PNG
(4-((4-((3R,6S)-5-amino-6- cyclopropyl-3,6-dimethyl...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2ncnc3cc(cnc23)C#N)ncc1F
Show InChI InChI=1S/C22H21FN8O2S/c1-21(10-34(32,33)22(2,13-3-4-13)20(25)31-21)14-6-17(26-9-15(14)23)30-19-18-16(28-11-29-19)5-12(7-24)8-27-18/h5-6,8-9,11,13H,3-4,10H2,1-2H3,(H2,25,31)(H,26,28,29,30)/t21-,22-/m0/s1
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>9.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following reagents were used in this assay: Na+-Acetate pH 5.0; 1% Brij-35; Dimethyl Sulfoxide (DMSO); Purified human Cathepsin-D (>95% pure); As...

US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%