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Compile Data Set for Download or QSAR

Found 651 hits with Last Name = 'voegtle' and Initial = 'm'   
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))		BDBM116254
PNG
(US10035794, Example 31 | US10683287, Example 31 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,c:7|
Show InChI InChI=1S/C18H15Cl2F4N5O2/c1-16(7-31-17(2,15(25)29-16)18(22,23)24)13-10(21)3-4-11(27-13)28-14(30)12-9(20)5-8(19)6-26-12/h3-6H,7H2,1-2H3,(H2,25,29)(H,27,28,30)/t16-,17+/m0/s1
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TBA

Assay Description
Inhibition of human recombinant BACE2 catalytic domain using FRET substrate with BACE-cleavable sequence

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01300
BindingDB Entry DOI: 10.7270/Q27D302Z
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM116254
PNG
(US10035794, Example 31 | US10683287, Example 31 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,c:7|
Show InChI InChI=1S/C18H15Cl2F4N5O2/c1-16(7-31-17(2,15(25)29-16)18(22,23)24)13-10(21)3-4-11(27-13)28-14(30)12-9(20)5-8(19)6-26-12/h3-6H,7H2,1-2H3,(H2,25,29)(H,27,28,30)/t16-,17+/m0/s1
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n/an/a 1n/an/an/an/a4.525



Novartis AG

US Patent


Assay Description
Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...

US Patent US8637508 (2014)


BindingDB Entry DOI: 10.7270/Q2JD4VFD
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM116254
PNG
(US10035794, Example 31 | US10683287, Example 31 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,c:7|
Show InChI InChI=1S/C18H15Cl2F4N5O2/c1-16(7-31-17(2,15(25)29-16)18(22,23)24)13-10(21)3-4-11(27-13)28-14(30)12-9(20)5-8(19)6-26-12/h3-6H,7H2,1-2H3,(H2,25,29)(H,27,28,30)/t16-,17+/m0/s1
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Novartis AG

US Patent


Assay Description
Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...

US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM116254
PNG
(US10035794, Example 31 | US10683287, Example 31 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,c:7|
Show InChI InChI=1S/C18H15Cl2F4N5O2/c1-16(7-31-17(2,15(25)29-16)18(22,23)24)13-10(21)3-4-11(27-13)28-14(30)12-9(20)5-8(19)6-26-12/h3-6H,7H2,1-2H3,(H2,25,29)(H,27,28,30)/t16-,17+/m0/s1
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Novartis AG

US Patent


Assay Description
Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...

US Patent US10683287 (2020)


BindingDB Entry DOI: 10.7270/Q2DZ0CCG
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50587074
PNG
(CHEMBL5085959)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,c:7|
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TBA

Assay Description
Inhibition of human recombinant BACE2 catalytic domain using FRET substrate

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM116236
PNG
(US10035794, Example 11 | US10683287, Example 11 | ...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C20H18F4N6O2/c1-10-6-11(7-25)8-27-14(10)16(31)29-13-5-4-12(21)15(28-13)18(2)9-32-19(3,17(26)30-18)20(22,23)24/h4-6,8H,9H2,1-3H3,(H2,26,30)(H,28,29,31)/t18-,19+/m0/s1
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Novartis AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...

US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50506051
PNG
(CHEMBL4587988)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C2)C(N)=O)c1Cl)C(F)(F)F |(37.14,-25.15,;36.82,-26.66,;37.85,-27.8,;37.08,-29.13,;35.57,-28.81,;34.43,-29.85,;34.6,-31.38,;33.19,-32.01,;32.16,-30.87,;30.63,-31.04,;32.92,-29.54,;35.4,-27.28,;34.07,-26.51,;34.08,-24.97,;35.42,-24.21,;32.75,-24.2,;31.41,-24.97,;31.42,-26.52,;30.09,-27.29,;28.6,-26.9,;28.21,-28.39,;29.7,-28.78,;26.88,-29.16,;25.54,-28.4,;26.88,-30.7,;32.75,-27.28,;31.41,-28.04,;39.39,-27.8,;40.16,-29.13,;40.15,-26.46,;40.93,-27.8,)|
Show InChI InChI=1S/C19H14Cl3F3N4O2/c1-8-16(19(23,24)25)27-18(12-4-5-13(21)31-12)29(8)15-10(20)2-3-11(14(15)22)28-6-9(7-28)17(26)30/h2-5,9H,6-7H2,1H3,(H2,26,30)
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Global Discovery Chemistry

Curated by ChEMBL


Assay Description
Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay

J Med Chem 62: 10816-10832 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01291
BindingDB Entry DOI: 10.7270/Q2CF9TD7
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM116236
PNG
(US10035794, Example 11 | US10683287, Example 11 | ...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C20H18F4N6O2/c1-10-6-11(7-25)8-27-14(10)16(31)29-13-5-4-12(21)15(28-13)18(2)9-32-19(3,17(26)30-18)20(22,23)24/h4-6,8H,9H2,1-3H3,(H2,26,30)(H,28,29,31)/t18-,19+/m0/s1
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TBA

Assay Description
Inhibition of wild type APP751 (unknown origin) expressed in CHO cells

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01300
BindingDB Entry DOI: 10.7270/Q27D302Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM134401
PNG
(US8846658, 118)
Show SMILES NC1=N[C@](COC1)(C(F)F)c1cc(NC(=O)c2ccc(Br)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C17H14BrF3N4O2/c18-9-1-4-13(23-6-9)15(26)24-10-2-3-12(19)11(5-10)17(16(20)21)8-27-7-14(22)25-17/h1-6,16H,7-8H2,(H2,22,25)(H,24,26)/t17-/m0/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing human APP751 assessed as decrease in amyloid beta 40 levels after 24 hrs by...

Bioorg Med Chem Lett 28: 2195-2200 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.003
BindingDB Entry DOI: 10.7270/Q26T0Q5P
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7|
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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TBA

Assay Description
Inhibition of wild type APP751 (unknown origin) expressed in CHO cells

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01300
BindingDB Entry DOI: 10.7270/Q27D302Z
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7|
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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TBA

Assay Description
Inhibition of wild type human APP751 expressed in CHO cells assessed as reduction in amyloid beta42 level

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01300
BindingDB Entry DOI: 10.7270/Q27D302Z
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7|
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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TBA

Assay Description
Inhibition of wild type human APP751 expressed in CHO cells assessed as reduction in amyloid beta(1 to 40 residues) level

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01300
BindingDB Entry DOI: 10.7270/Q27D302Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7|
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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Novartis AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...

US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM134356
PNG
(US8846658, 68)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(Br)cn2)ccc1F |r,c:7|
Show InChI InChI=1S/C19H17BrF4N4O2/c1-17(9-30-18(2,16(25)28-17)19(22,23)24)12-7-11(4-5-13(12)21)27-15(29)14-6-3-10(20)8-26-14/h3-8H,9H2,1-2H3,(H2,25,28)(H,27,29)/t17-,18+/m0/s1
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TBA

Assay Description
Inhibition of human recombinant BACE2 catalytic domain using FRET substrate

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM134359
PNG
(US8846658, 71)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ncc(Br)cn2)ccc1F |r,c:7|
Show InChI InChI=1S/C18H16BrF4N5O2/c1-16(8-30-17(2,15(24)28-16)18(21,22)23)11-5-10(3-4-12(11)20)27-14(29)13-25-6-9(19)7-26-13/h3-7H,8H2,1-2H3,(H2,24,28)(H,27,29)/t16-,17+/m0/s1
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TBA

Assay Description
Inhibition of human recombinant BACE2 catalytic domain using FRET substrate

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM134348
PNG
(US8846658, 60)
Show SMILES CC1(COCC(N)=N1)c1cc(NC(=O)c2ccc(Br)cn2)ccc1F |c:6|
Show InChI InChI=1S/C17H16BrFN4O2/c1-17(9-25-8-15(20)23-17)12-6-11(3-4-13(12)19)22-16(24)14-5-2-10(18)7-21-14/h2-7H,8-9H2,1H3,(H2,20,23)(H,22,24)
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TBA

Assay Description
Inhibition of wild type human APP751 expressed in CHO cells incubated for 24 hrs by immunoassay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50012653
PNG
(CHEMBL3261067)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
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TBA

Assay Description
Inhibition of wild type human APP751 expressed in CHO cells incubated for 24 hrs by immunoassay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50012653
PNG
(CHEMBL3261067)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
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TBA

Assay Description
Inhibition of wild type human APP expressed in CHO cells assessed as reduction in amyloid beta 40 secretion incubated for 24 hrs by immunoassay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50012653
PNG
(CHEMBL3261067)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild type human APP expressed in CHO cells assessed as reduction in amyloid beta 42 secretion incubated for 24 hrs by immunoassay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50273411
PNG
(CHEMBL4127572)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)COC(CF)(CF)C(N)=N1)C#N |r,c:29|
Show InChI InChI=1S/C21H20F3N5O2/c1-12-5-13(7-25)8-27-17(12)18(30)28-14-3-4-16(24)15(6-14)20(2)11-31-21(9-22,10-23)19(26)29-20/h3-6,8H,9-11H2,1-2H3,(H2,26,29)(H,28,30)/t20-/m0/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing human APP751 assessed as decrease in amyloid beta 40 levels after 24 hrs by...

Bioorg Med Chem Lett 28: 2195-2200 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.003
BindingDB Entry DOI: 10.7270/Q26T0Q5P
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM116247
PNG
(US10035794, Example 24 | US10683287, Example 35 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,c:7|
Show InChI InChI=1S/C19H15ClF4N6O2/c1-17(8-32-18(2,16(26)30-17)19(22,23)24)14-11(21)3-4-12(28-14)29-15(31)13-10(20)5-9(6-25)7-27-13/h3-5,7H,8H2,1-2H3,(H2,26,30)(H,28,29,31)/t17-,18+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...

US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM116247
PNG
(US10035794, Example 24 | US10683287, Example 35 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,c:7|
Show InChI InChI=1S/C19H15ClF4N6O2/c1-17(8-32-18(2,16(26)30-17)19(22,23)24)14-11(21)3-4-12(28-14)29-15(31)13-10(20)5-9(6-25)7-27-13/h3-5,7H,8H2,1-2H3,(H2,26,30)(H,28,29,31)/t17-,18+/m0/s1
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TBA

Assay Description
Inhibition of wild type APP751 (unknown origin) expressed in CHO cells

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01300
BindingDB Entry DOI: 10.7270/Q27D302Z
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7|
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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TBA

Assay Description
Inhibition of wild type human APP751 expressed in CHO cells assessed as reduction in amyloid beta40 level

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01300
BindingDB Entry DOI: 10.7270/Q27D302Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM116236
PNG
(US10035794, Example 11 | US10683287, Example 11 | ...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C20H18F4N6O2/c1-10-6-11(7-25)8-27-14(10)16(31)29-13-5-4-12(21)15(28-13)18(2)9-32-19(3,17(26)30-18)20(22,23)24/h4-6,8H,9H2,1-3H3,(H2,26,30)(H,28,29,31)/t18-,19+/m0/s1
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n/an/a 4n/an/an/an/a4.525



Novartis AG

US Patent


Assay Description
Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...

US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM134358
PNG
(US8846658, 70)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ncc(cn2)C#N)ccc1F |r,c:7|
Show InChI InChI=1S/C19H16F4N6O2/c1-17(9-31-18(2,16(25)29-17)19(21,22)23)12-5-11(3-4-13(12)20)28-15(30)14-26-7-10(6-24)8-27-14/h3-5,7-8H,9H2,1-2H3,(H2,25,29)(H,28,30)/t17-,18+/m0/s1
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant BACE2 catalytic domain using FRET substrate

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50587071
PNG
(CHEMBL5075177)
Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(c2)[C@]2(C)CO[C@](C)(C(N)=N2)C(F)(F)F)c(C)c1 |r,c:24|
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TBA

Assay Description
Inhibition of human recombinant BACE2 catalytic domain using FRET substrate

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50012653
PNG
(CHEMBL3261067)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild type human APP expressed in CHO cells assessed as reduction in soluble APP beta level incubated for 24 hrs by immunoassay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50587069
PNG
(CHEMBL5073160)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,c:7|
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TBA

Assay Description
Inhibition of wild type human APP751 expressed in CHO cells incubated for 24 hrs by immunoassay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50587070
PNG
(CHEMBL5090563)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ncc(cc2N)C#N)ccc1F |r,c:7|
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TBA

Assay Description
Inhibition of wild type human APP751 expressed in CHO cells incubated for 24 hrs by immunoassay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50273421
PNG
(CHEMBL4126351)
Show SMILES CO[C@]1(C)OC[C@](C)(N=C1N)c1cc(NC(=O)c2ncc(cc2C)C#N)ccc1F |r,c:8|
Show InChI InChI=1S/C21H22FN5O3/c1-12-7-13(9-23)10-25-17(12)18(28)26-14-5-6-16(22)15(8-14)20(2)11-30-21(3,29-4)19(24)27-20/h5-8,10H,11H2,1-4H3,(H2,24,27)(H,26,28)/t20-,21+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing human APP751 assessed as decrease in amyloid beta 40 levels after 24 hrs by...

Bioorg Med Chem Lett 28: 2195-2200 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.003
BindingDB Entry DOI: 10.7270/Q26T0Q5P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM116236
PNG
(US10035794, Example 11 | US10683287, Example 11 | ...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C20H18F4N6O2/c1-10-6-11(7-25)8-27-14(10)16(31)29-13-5-4-12(21)15(28-13)18(2)9-32-19(3,17(26)30-18)20(22,23)24/h4-6,8H,9H2,1-3H3,(H2,26,30)(H,28,29,31)/t18-,19+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...

US Patent US10683287 (2020)


BindingDB Entry DOI: 10.7270/Q2DZ0CCG
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50506053
PNG
(CHEMBL4562740)
Show SMILES Cc1c(nc(-c2ccc(Cl)o2)n1-c1c(Cl)cccc1Cl)C(F)(F)F |(14.42,-15.48,;14.1,-16.99,;15.13,-18.13,;14.36,-19.47,;12.86,-19.15,;11.71,-20.19,;11.88,-21.72,;10.47,-22.35,;9.44,-21.21,;7.91,-21.37,;10.21,-19.87,;12.69,-17.62,;11.35,-16.85,;11.36,-15.3,;12.7,-14.54,;10.03,-14.53,;8.69,-15.31,;8.7,-16.85,;10.03,-17.62,;8.69,-18.37,;16.67,-18.13,;17.44,-19.46,;17.44,-16.79,;18.21,-18.13,)|
Show InChI InChI=1S/C15H8Cl3F3N2O/c1-7-13(15(19,20)21)22-14(10-5-6-11(18)24-10)23(7)12-8(16)3-2-4-9(12)17/h2-6H,1H3
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n/an/a 4n/an/an/an/an/an/a



Global Discovery Chemistry

Curated by ChEMBL


Assay Description
Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay

J Med Chem 62: 10816-10832 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01291
BindingDB Entry DOI: 10.7270/Q2CF9TD7
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50506052
PNG
(CHEMBL4446191)
Show SMILES CC(C)Cc1nc(-c2ccc(Cl)o2)n(c1C)-c1c(Cl)ccc(N2CC(C2)C(O)=O)c1Cl |(67.2,-18.88,;67.96,-17.55,;69.5,-17.55,;67.19,-16.22,;65.66,-16.22,;64.89,-17.55,;63.38,-17.23,;62.24,-18.27,;62.4,-19.8,;61,-20.43,;59.96,-19.29,;58.43,-19.46,;60.73,-17.96,;63.21,-15.7,;64.63,-15.08,;64.95,-13.57,;61.88,-14.93,;61.89,-13.39,;63.22,-12.63,;60.55,-12.62,;59.22,-13.39,;59.22,-14.94,;57.89,-15.71,;56.41,-15.32,;56.01,-16.81,;57.5,-17.2,;54.68,-17.58,;53.35,-16.82,;54.69,-19.12,;60.56,-15.7,;59.21,-16.46,)|
Show InChI InChI=1S/C22H22Cl3N3O3/c1-11(2)8-15-12(3)28(21(26-15)17-6-7-18(24)31-17)20-14(23)4-5-16(19(20)25)27-9-13(10-27)22(29)30/h4-7,11,13H,8-10H2,1-3H3,(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



Global Discovery Chemistry

Curated by ChEMBL


Assay Description
Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay

J Med Chem 62: 10816-10832 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01291
BindingDB Entry DOI: 10.7270/Q2CF9TD7
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50506050
PNG
(CHEMBL4580481)
Show SMILES CC(C)Cc1nc(-c2ccco2)n(c1C)-c1c(Cl)cccc1Cl |(52.04,-6.79,;50.5,-6.79,;49.74,-8.13,;49.73,-5.46,;48.19,-5.46,;47.42,-6.8,;45.92,-6.48,;44.78,-7.52,;44.94,-9.05,;43.54,-9.68,;42.5,-8.54,;43.27,-7.2,;45.75,-4.95,;47.16,-4.32,;47.49,-2.81,;44.42,-4.18,;44.42,-2.63,;45.76,-1.87,;43.09,-1.86,;41.76,-2.63,;41.76,-4.18,;43.1,-4.95,;41.75,-5.7,)|
Show InChI InChI=1S/C18H18Cl2N2O/c1-11(2)10-15-12(3)22(17-13(19)6-4-7-14(17)20)18(21-15)16-8-5-9-23-16/h4-9,11H,10H2,1-3H3
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n/an/a 4n/an/an/an/an/an/a



Global Discovery Chemistry

Curated by ChEMBL


Assay Description
Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay

J Med Chem 62: 10816-10832 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01291
BindingDB Entry DOI: 10.7270/Q2CF9TD7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50273406
PNG
(CHEMBL4128406)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(COC2(CC2)C(N)=N1)C(F)F)C#N |r,c:27|
Show InChI InChI=1S/C21H18F3N5O2/c1-11-6-12(8-25)9-27-16(11)17(30)28-13-2-3-15(22)14(7-13)21(18(23)24)10-31-20(4-5-20)19(26)29-21/h2-3,6-7,9,18H,4-5,10H2,1H3,(H2,26,29)(H,28,30)/t21-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing human APP751 assessed as decrease in amyloid beta 40 levels after 24 hrs by...

Bioorg Med Chem Lett 28: 2195-2200 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.003
BindingDB Entry DOI: 10.7270/Q26T0Q5P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM134322
PNG
(US8846658, 33)
Show SMILES NC1=N[C@@](CF)(COC1)c1cccc(NC(=O)c2ccc(Br)cn2)c1 |r,t:1|
Show InChI InChI=1S/C17H16BrFN4O2/c18-12-4-5-14(21-7-12)16(24)22-13-3-1-2-11(6-13)17(9-19)10-25-8-15(20)23-17/h1-7H,8-10H2,(H2,20,23)(H,22,24)/t17-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing human APP751 assessed as decrease in amyloid beta 40 levels after 24 hrs by...

Bioorg Med Chem Lett 28: 2195-2200 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.003
BindingDB Entry DOI: 10.7270/Q26T0Q5P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM116236
PNG
(US10035794, Example 11 | US10683287, Example 11 | ...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C20H18F4N6O2/c1-10-6-11(7-25)8-27-14(10)16(31)29-13-5-4-12(21)15(28-13)18(2)9-32-19(3,17(26)30-18)20(22,23)24/h4-6,8H,9H2,1-3H3,(H2,26,30)(H,28,29,31)/t18-,19+/m0/s1
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n/an/a 4n/an/an/an/a4.525



Novartis AG

US Patent


Assay Description
Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...

US Patent US8637508 (2014)


BindingDB Entry DOI: 10.7270/Q2JD4VFD
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50587067
PNG
(CHEMBL5093426)
Show SMILES C[C@]1(CCSC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)c1 |r,c:6|
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TBA

Assay Description
Inhibition of APP751 (unknown origin) expressed in CHO cells

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50012653
PNG
(CHEMBL3261067)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
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TBA

Assay Description
Inhibition of human recombinant BACE2 catalytic domain using FRET substrate with BACE-cleavable sequence

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01300
BindingDB Entry DOI: 10.7270/Q27D302Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM116233
PNG
(US10035794, Example 8 | US10683287, Example 8 | US...)
Show SMILES Cc1cc(cnc1C(=O)Nc1cccc(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:25|
Show InChI InChI=1S/C20H19F3N6O2/c1-11-7-12(8-24)9-26-15(11)16(30)28-14-6-4-5-13(27-14)18(2)10-31-19(3,17(25)29-18)20(21,22)23/h4-7,9H,10H2,1-3H3,(H2,25,29)(H,27,28,30)/t18-,19+/m0/s1
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n/an/a 5n/an/an/an/a4.525



Novartis AG

US Patent


Assay Description
Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...

US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM116244
PNG
(US10035794, Example 20 | US10683287, Example 20 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cccc(NC(=O)c2ncc(cc2Cl)C#N)n1 |r,c:7|
Show InChI InChI=1S/C19H16ClF3N6O2/c1-17(9-31-18(2,16(25)29-17)19(21,22)23)12-4-3-5-13(27-12)28-15(30)14-11(20)6-10(7-24)8-26-14/h3-6,8H,9H2,1-2H3,(H2,25,29)(H,27,28,30)/t17-,18+/m0/s1
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Novartis AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...

US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50012653
PNG
(CHEMBL3261067)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
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TBA

Assay Description
Inhibition of human recombinant BACE1 catalytic domain using FRET substrate

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50587070
PNG
(CHEMBL5090563)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ncc(cc2N)C#N)ccc1F |r,c:7|
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TBA

Assay Description
Inhibition of human recombinant BACE1 catalytic domain using FRET substrate

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50012653
PNG
(CHEMBL3261067)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
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TBA

Assay Description
Inhibition of human recombinant BACE2 catalytic domain using FRET substrate

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50587069
PNG
(CHEMBL5073160)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,c:7|
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TBA

Assay Description
Inhibition of human recombinant BACE2 catalytic domain using FRET substrate

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50587070
PNG
(CHEMBL5090563)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ncc(cc2N)C#N)ccc1F |r,c:7|
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TBA

Assay Description
Inhibition of human recombinant BACE2 catalytic domain using FRET substrate

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM134359
PNG
(US8846658, 71)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ncc(Br)cn2)ccc1F |r,c:7|
Show InChI InChI=1S/C18H16BrF4N5O2/c1-16(8-30-17(2,15(24)28-16)18(21,22)23)11-5-10(3-4-12(11)20)27-14(29)13-25-6-9(19)7-26-13/h3-7H,8H2,1-2H3,(H2,24,28)(H,27,29)/t16-,17+/m0/s1
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TBA

Assay Description
Inhibition of wild type human APP751 expressed in CHO cells incubated for 24 hrs by immunoassay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02143
BindingDB Entry DOI: 10.7270/Q20P13X7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50012653
PNG
(CHEMBL3261067)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1
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TBA

Assay Description
Inhibition of human recombinant BACE1 catalytic domain using FRET substrate with BACE-cleavable sequence

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01300
BindingDB Entry DOI: 10.7270/Q27D302Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM116236
PNG
(US10035794, Example 11 | US10683287, Example 11 | ...)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C20H18F4N6O2/c1-10-6-11(7-25)8-27-14(10)16(31)29-13-5-4-12(21)15(28-13)18(2)9-32-19(3,17(26)30-18)20(22,23)24/h4-6,8H,9H2,1-3H3,(H2,26,30)(H,28,29,31)/t18-,19+/m0/s1
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TBA

Assay Description
Inhibition of human recombinant BACE1 catalytic domain using FRET substrate with BACE-cleavable sequence

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01300
BindingDB Entry DOI: 10.7270/Q27D302Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM116233
PNG
(US10035794, Example 8 | US10683287, Example 8 | US...)
Show SMILES Cc1cc(cnc1C(=O)Nc1cccc(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:25|
Show InChI InChI=1S/C20H19F3N6O2/c1-11-7-12(8-24)9-26-15(11)16(30)28-14-6-4-5-13(27-14)18(2)10-31-19(3,17(25)29-18)20(21,22)23/h4-7,9H,10H2,1-3H3,(H2,25,29)(H,27,28,30)/t18-,19+/m0/s1
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Novartis AG

US Patent


Assay Description
Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...

US Patent US10683287 (2020)


BindingDB Entry DOI: 10.7270/Q2DZ0CCG
More data for this
Ligand-Target Pair
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