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Compile Data Set for Download or QSAR

Found 784 hits of ic50 data for polymerid = 339   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM116254
PNG
(US8637508, 31)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
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/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM124141
PNG
(US8754075, 11)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C(F)F)ccc1F
Show InChI InChI=1S/C18H16F4N4O2/c1-18(14(20)8-28-17(23)26-18)11-6-10(3-4-12(11)19)25-16(27)13-5-2-9(7-24-13)15(21)22/h2-7,14-15H,8H2,1H3,(H2,23,26)(H,25,27)/t14-,18+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM124132
PNG
(US8754075, 1)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H15ClF2N4O2/c1-17(14(20)8-26-16(21)24-17)11-6-10(3-4-12(11)19)23-15(25)13-5-2-9(18)7-22-13/h2-7,14H,8H2,1H3,(H2,21,24)(H,23,25)/t14-,17+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50393892
PNG
(CHEMBL2158253)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Oc2sc(CC(C)(C)C)cc12
Show InChI InChI=1S/C26H38N2O3S/c1-17(29)28-21(12-18-10-8-7-9-11-18)23(30)16-27-22-15-26(5,6)31-24-20(22)13-19(32-24)14-25(2,3)4/h7-11,13,21-23,27,30H,12,14-16H2,1-6H3,(H,28,29)/t21-,22?,23+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 22: 6721-7 (2012)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM186055
PNG
(US9163011, 9)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1/C16H12Cl2F3N5O2/c1-15(16(20,21)6-28-14(22)26-15)12-9(19)2-3-10(24-12)25-13(27)11-8(18)4-7(17)5-23-11/h2-5H,6H2,1H3,(H2,22,26)(H,24,25,27)/t15-/s2
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n/an/a 4n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 1 nM concentrations is incubated wi...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM124168
PNG
(US8754075, 39)
Show SMILES C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C18H16Cl2F2N4O2/c1-17(22)8-28-16(23)26-18(17,2)11-6-10(3-4-13(11)21)25-15(27)14-12(20)5-9(19)7-24-14/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-,18+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50393889
PNG
(CHEMBL2158252)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H40N2O3/c1-19(31)30-23(15-20-10-8-7-9-11-20)25(32)18-29-24-17-28(5,6)33-26-13-12-21(14-22(24)26)16-27(2,3)4/h7-14,23-25,29,32H,15-18H2,1-6H3,(H,30,31)/t23-,24-,25+/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 22: 6721-7 (2012)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50031613
PNG
(CHEMBL3359763)
Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F
Show InChI InChI=1/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/s2
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n/an/a 5n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)


J Med Chem 57: 9811-31 (2014)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


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



Hoffmann-La Roche Inc.

US Patent


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


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM116269
PNG
(US8637508, 46)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C17H15ClF6N6O2/c1-15(6-32-16(2,13(25)28-15)17(22,23)24)11-8(19)3-4-9(26-11)27-12(31)10-7(18)5-30(29-10)14(20)21/h3-5,14H,6H2,1-2H3,(H2,25,28)(H,26,27,31)/t15-,16+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM116245
PNG
(US8637508, 22)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cccc(NC(=O)c2ncc(Br)cc2Cl)n1
Show InChI InChI=1S/C18H16BrClF3N5O2/c1-16(8-30-17(2,15(24)28-16)18(21,22)23)11-4-3-5-12(26-11)27-14(29)13-10(20)6-9(19)7-25-13/h3-7H,8H2,1-2H3,(H2,24,28)(H,26,27,29)/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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM124170
PNG
(US8754075, 41)
Show SMILES C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C18H17ClF2N4O2/c1-17(21)9-27-16(22)25-18(17,2)12-7-11(4-5-13(12)20)24-15(26)14-6-3-10(19)8-23-14/h3-8H,9H2,1-2H3,(H2,22,25)(H,24,26)/t17-,18+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM124138
PNG
(US8754075, 8)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ncc(Cl)cc2F)ccc1F
Show InChI InChI=1S/C17H14ClF3N4O2/c1-17(13(21)7-27-16(22)25-17)10-5-9(2-3-11(10)19)24-15(26)14-12(20)4-8(18)6-23-14/h2-6,13H,7H2,1H3,(H2,22,25)(H,24,26)/t13-,17+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM186075
PNG
(US9163011, 30)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1/C15H12ClF5N6O2/c1-14(15(20,21)5-29-13(22)25-14)10-7(17)2-3-8(23-10)24-11(28)9-6(16)4-27(26-9)12(18)19/h2-4,12H,5H2,1H3,(H2,22,25)(H,23,24,28)/t14-/s2
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n/an/a 7n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 1 nM concentrations is incubated wi...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM124150
PNG
(US8754075, 20)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C17H15F3N4O2/c1-17(14(20)8-26-16(21)24-17)11-6-10(3-4-12(11)19)23-15(25)13-5-2-9(18)7-22-13/h2-7,14H,8H2,1H3,(H2,21,24)(H,23,25)/t14-,17+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM124134
PNG
(US8754075, 3)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F
Show InChI InChI=1S/C17H14F4N4O2/c1-17(13(21)7-27-16(22)25-17)10-5-9(2-3-11(10)19)24-15(26)14-12(20)4-8(18)6-23-14/h2-6,13H,7H2,1H3,(H2,22,25)(H,24,26)/t13-,17+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM116255
PNG
(US8637508, 32)
Show SMILES Cc1cc(OCF)cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F
Show InChI InChI=1S/C20H20F5N5O3/c1-10-6-11(32-9-21)7-27-14(10)16(31)29-13-5-4-12(22)15(28-13)18(2)8-33-19(3,17(26)30-18)20(23,24)25/h4-7H,8-9H2,1-3H3,(H2,26,30)(H,28,29,31)/t18-,19+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM124133
PNG
(US8754075, 2)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C17H14Cl2F2N4O2/c1-17(13(21)7-27-16(22)25-17)10-5-9(2-3-12(10)20)24-15(26)14-11(19)4-8(18)6-23-14/h2-6,13H,7H2,1H3,(H2,22,25)(H,24,26)/t13-,17+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM124144
PNG
(US8754075, 14)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#CC2CC2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-22(19(24)12-30-21(25)28-22)16-10-15(7-8-17(16)23)27-20(29)18-9-6-14(11-26-18)5-4-13-2-3-13/h6-11,13,19H,2-3,12H2,1H3,(H2,25,28)(H,27,29)/t19-,22+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50432632
PNG
(CHEMBL2347211)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50432631
PNG
(CHEMBL2347212)
Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM202632
PNG
(US9242943, 41)
Show SMILES C[C@]1(COCC(N)=N1)c1cc(Nc2ccccc2OCC(F)F)ccc1F
Show InChI InChI=1/C19H20F3N3O2/c1-19(11-26-10-18(23)25-19)13-8-12(6-7-14(13)20)24-15-4-2-3-5-16(15)27-9-17(21)22/h2-8,17,24H,9-11H2,1H3,(H2,23,25)/t19-/s2
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n/an/a 10n/an/an/an/an/an/a



SIENA BIOTECH S.P.A.; HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM124137
PNG
(US8754075, 7)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F
Show InChI InChI=1S/C18H14ClF2N5O2/c1-18(14(21)8-28-17(23)26-18)11-5-10(2-3-13(11)20)25-16(27)15-12(19)4-9(6-22)7-24-15/h2-5,7,14H,8H2,1H3,(H2,23,26)(H,25,27)/t14-,18+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50432620
PNG
(CHEMBL2347192)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM116247
PNG
(US8637508, 24)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F
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 10n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50231695
PNG
(CHEMBL404500 | N-((2S,3R)-4-(4-methoxybenzylamino)...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc(OC)cc1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O4/c1-3-33-25-17-24(18-26(19-25)35-15-7-10-30(35)37)31(38)34-28(16-22-8-5-4-6-9-22)29(36)21-32-20-23-11-13-27(39-2)14-12-23/h4-6,8-9,11-14,17-19,28-29,32-33,36H,3,7,10,15-16,20-21H2,1-2H3,(H,34,38)/t28-,29+/m0/s1
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n/an/a>10n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM213717
PNG
(US9284284, 8)
Show SMILES NC1=N[C@](COC1)(C(F)F)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F
Show InChI InChI=1/C19H15BrF3N5O/c20-11-5-10-3-4-25-17(16(10)26-7-11)27-12-1-2-14(21)13(6-12)19(18(22)23)9-29-8-15(24)28-19/h1-7,18H,8-9H2,(H2,24,28)(H,25,27)/t19-/s2
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n/an/a 11n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 1 nM concentrations is incubated wi...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


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



Hoffmann-La Roche Inc.

US Patent


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


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50432610
PNG
(CHEMBL2347202)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM213732
PNG
(US9284284, 23)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cc(Nc2ncnc3cc(Cl)cnc23)ccc1F
Show InChI InChI=1/C20H17ClF4N6O/c1-18(8-32-19(2,17(26)31-18)20(23,24)25)12-6-11(3-4-13(12)22)30-16-15-14(28-9-29-16)5-10(21)7-27-15/h3-7,9H,8H2,1-2H3,(H2,26,31)(H,28,29,30)/t18-,19+/s2
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n/an/a 11n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 1 nM concentrations is incubated wi...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50210578
PNG
(CHEMBL242315 | H-(S)Glu-(S)Leu-Asp-(R)Leupsi [POOH...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)P(O)(=O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H68N7O16P/c1-22(2)17-29(46-38(58)27(44)13-15-33(51)52)40(60)47-30(20-35(55)56)41(61)49-32(18-23(3)4)67(65,66)21-25(7)37(57)50-36(24(5)6)42(62)45-28(14-16-34(53)54)39(59)48-31(43(63)64)19-26-11-9-8-10-12-26/h8-12,22-25,27-32,36H,13-21,44H2,1-7H3,(H,45,62)(H,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,57)(H,51,52)(H,53,54)(H,55,56)(H,63,64)(H,65,66)/t25?,27-,28-,29-,30-,31-,32+,36-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of BACE2 expressed in HEK293 cells


Bioorg Med Chem 15: 4136-43 (2007)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM116250
PNG
(US8637508, 27)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2N)C#N)ccc1F
Show InChI InChI=1S/C19H17F4N7O2/c1-17(8-32-18(2,16(26)30-17)19(21,22)23)14-10(20)3-4-12(28-14)29-15(31)13-11(25)5-9(6-24)7-27-13/h3-5,7H,8,25H2,1-2H3,(H2,26,30)(H,28,29,31)/t17-,18+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM116236
PNG
(US8637508, 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
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 12n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50432619
PNG
(CHEMBL2347193)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C17H13Cl2F3N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-12(10)20)25-14(27)13-11(19)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM130199
PNG
(US8815881, 161)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(cc3OC(F)(F)F)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1S/C22H21F4N5O2/c1-20(2)18(32)31(4)19(28)30-21(20,3)14-10-13(6-7-15(14)23)29-16-8-5-12(11-27)9-17(16)33-22(24,25)26/h5-10,29H,1-4H3,(H2,28,30)/t21-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM130206
PNG
(US8815881, 168)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(cc3Cl)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1S/C21H21ClFN5O/c1-20(2)18(29)28(4)19(25)27-21(20,3)14-10-13(6-7-16(14)23)26-17-8-5-12(11-24)9-15(17)22/h5-10,26H,1-4H3,(H2,25,27)/t21-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50432598
PNG
(CHEMBL2347210)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM116248
PNG
(US8637508, 25)
Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(n2)[C@]2(C)CO[C@](C)(C(N)=N2)C(F)(F)F)c(C)c1
Show InChI InChI=1S/C20H21F4N5O3/c1-10-7-11(31-4)8-26-14(10)16(30)28-13-6-5-12(21)15(27-13)18(2)9-32-19(3,17(25)29-18)20(22,23)24/h5-8H,9H2,1-4H3,(H2,25,29)(H,27,28,30)/t18-,19+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50031612
PNG
(CHEMBL3354688)
Show SMILES CC(C)(C)COc1ccc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
Show InChI InChI=1/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/s2
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n/an/a 15n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)


J Med Chem 57: 9811-31 (2014)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM202615
PNG
(US9242943, 24)
Show SMILES CC1(COCC(N)=N1)c1cccc(Nc2cccc3cc(Cl)cnc23)c1
Show InChI InChI=1/C20H19ClN4O/c1-20(12-26-11-18(22)25-20)14-5-3-6-16(9-14)24-17-7-2-4-13-8-15(21)10-23-19(13)17/h2-10,24H,11-12H2,1H3,(H2,22,25)
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n/an/a 18n/an/an/an/an/an/a



SIENA BIOTECH S.P.A.; HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The assay uses the principle of inhibition of human TMEM27 cleavage by endogenous cellular BACE2 in the Ins1e rat cell line and shedding from the cel...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50432611
PNG
(CHEMBL2347201)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C16H14F5N5O2/c1-15(16(20,21)7-28-14(22)24-15)9-6-8(2-3-10(9)17)23-12(27)11-4-5-26(25-11)13(18)19/h2-6,13H,7H2,1H3,(H2,22,24)(H,23,27)/t15-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50352872
PNG
(CHEMBL1824341)
Show SMILES CC(C)CCn1cc(cn1)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1S/C23H25FN6O/c1-15(2)9-11-30-14-18(13-27-30)23(21(31)29(3)22(25)28-23)17-7-4-6-16(12-17)19-8-5-10-26-20(19)24/h4-8,10,12-15H,9,11H2,1-3H3,(H2,25,28)
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n/an/a 18n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE2 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50305468
PNG
(CHEMBL590829 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(NC(=O)c2ccco2)c1
Show InChI InChI=1S/C21H24N4O3/c1-25-19(27)21(24-20(25)22,14-7-3-2-4-8-14)15-9-5-10-16(13-15)23-18(26)17-11-6-12-28-17/h5-6,9-14H,2-4,7-8H2,1H3,(H2,22,24)(H,23,26)
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n/an/a 20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50314607
PNG
(2-amino-4-(3'-methoxybiphenyl-3-yl)-1-methyl-4-(py...)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)c1ccncc1
Show InChI InChI=1S/C22H20N4O2/c1-26-20(27)22(25-21(26)23,17-9-11-24-12-10-17)18-7-3-5-15(13-18)16-6-4-8-19(14-16)28-2/h3-14H,1-2H3,(H2,23,25)
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n/an/a 20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE2 by FRET assay


Bioorg Med Chem Lett 20: 2326-9 (2010)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50352861
PNG
(CHEMBL1824139)
Show SMILES CC(C)CCn1cc(cn1)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C22H25N7O/c1-15(2)7-8-29-13-19(12-26-29)22(20(30)28(3)21(23)27-22)18-6-4-5-16(9-18)17-10-24-14-25-11-17/h4-6,9-15H,7-8H2,1-3H3,(H2,23,27)
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE2 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50352865
PNG
(CHEMBL1824143)
Show SMILES CN1C(N)=NC(C1=O)(c1cnn(CCC2CCCCC2)c1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C25H29N7O/c1-31-23(33)25(30-24(31)26,21-9-5-8-19(12-21)20-13-27-17-28-14-20)22-15-29-32(16-22)11-10-18-6-3-2-4-7-18/h5,8-9,12-18H,2-4,6-7,10-11H2,1H3,(H2,26,30)
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE2 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM160676
PNG
(US9045498, 18)
Show SMILES COC[C@@H](C)NCc1ccc(F)c(c1)[C@]12CO[C@H](C[C@H]1CSC(N)=N2)c1cnn(C)c1
Show InChI InChI=1S/C22H30FN5O2S/c1-14(11-29-3)25-8-15-4-5-19(23)18(6-15)22-13-30-20(16-9-26-28(2)10-16)7-17(22)12-31-21(24)27-22/h4-6,9-10,14,17,20,25H,7-8,11-13H2,1-3H3,(H2,24,27)/t14-,17+,20-,22+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
This assay measures the inhibition of the BACE2 enzyme as it cleaves a non-native peptide. A synthetic substrate that can be cleaved by BACE2 having ...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50352873
PNG
(CHEMBL1824342)
Show SMILES CN1C(N)=NC(C1=O)(c1cnn(CCC(C)(C)C)c1)c1cccc(c1)-c1cccnc1F
Show InChI InChI=1S/C24H27FN6O/c1-23(2,3)10-12-31-15-18(14-28-31)24(21(32)30(4)22(26)29-24)17-8-5-7-16(13-17)19-9-6-11-27-20(19)25/h5-9,11,13-15H,10,12H2,1-4H3,(H2,26,29)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE2 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50374253
PNG
(CHEMBL403195)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1
Show InChI InChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/t27-,29-,30-,31+,32-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 418-22 (2008)

More data for this
Ligand-Target Pair
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM116233
PNG
(US8637508, 8)
Show SMILES Cc1cc(cnc1C(=O)Nc1cccc(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N
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-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...


Citation and Details
More data for this
Ligand-Target Pair
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