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Compile Data Set for Download or QSAR

Found 1705 hits of ic50 data for polymerid = 339,50006347   
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


(Homo sapiens (Human))		BDBM50510776
PNG
(CHEMBL4438526)
Show SMILES C[C@]1(C[C@H](SC(N)=N1)C(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:6|
Show InChI InChI=1S/C18H17F4N5O2S/c1-18(5-13(15(21)22)30-17(23)27-18)10-4-9(2-3-11(10)20)26-16(28)12-6-25-14(7-24-12)29-8-19/h2-4,6-7,13,15H,5,8H2,1H3,(H2,23,27)(H,26,28)/t13-,18-/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)

Bioorg Med Chem Lett 29: 761-777 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.049
BindingDB Entry DOI: 10.7270/Q2S185SH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM47353
PNG
(BDBM143220 | US9029362, 173 | US9687494, 25)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r|
Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM150688
PNG
(US8987254, 3 | US9999624, 3)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C22H18F3N7OS/c23-13-1-4-18(27-6-13)19(33)30-15-2-3-17(25)16(5-15)22-11-32(21-28-7-14(24)8-29-21)9-12(22)10-34-20(26)31-22/h1-8,12H,9-11H2,(H2,26,31)(H,30,33)/t12-,22-/m0/s1
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n/an/a 0.388n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BACE2 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510816
PNG
(CHEMBL4475802)
Show SMILES CC(F)(F)[C@@H]1C[C@](C)(N=C(N)S1)c1cc(NC(=O)c2ccc(OCF)cn2)ccc1F |r,t:8|
Show InChI InChI=1S/C20H20F4N4O2S/c1-19(8-16(20(2,23)24)31-18(25)28-19)13-7-11(3-5-14(13)22)27-17(29)15-6-4-12(9-26-15)30-10-21/h3-7,9,16H,8,10H2,1-2H3,(H2,25,28)(H,27,29)/t16-,19-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)

Bioorg Med Chem Lett 29: 761-777 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.049
BindingDB Entry DOI: 10.7270/Q2S185SH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM150693
PNG
(US8987254, 8 | US9999624, 9)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r,t:1|
Show InChI InChI=1S/C22H17F4N7OS/c23-12-3-17(26)18(28-5-12)19(34)31-14-1-2-16(25)15(4-14)22-10-33(21-29-6-13(24)7-30-21)8-11(22)9-35-20(27)32-22/h1-7,11H,8-10H2,(H2,27,32)(H,31,34)/t11-,22-/m0/s1
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n/an/a 0.555n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BACE2 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510987
PNG
(CHEMBL4472708)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F)C(=O)N(C)C |r,c:7|
Show InChI InChI=1S/C23H22F2N6O3S/c1-5-6-34-17-11-27-15(10-28-17)19(32)29-12-7-13(18(25)14(24)8-12)22(2)16-9-23(16,20(33)31(3)4)35-21(26)30-22/h1,7-8,10-11,16H,6,9H2,2-4H3,(H2,26,30)(H,29,32)/t16-,22+,23-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510991
PNG
(CHEMBL4564735)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)nc(cc21)C1=CCCOC1)-c1cccnc1F |r,t:1,24|
Show InChI InChI=1S/C24H18F2N4O3/c25-21-15(4-1-7-28-21)13-5-6-19-16(9-13)24(12-32-23(27)30-24)17-10-18(14-3-2-8-31-11-14)29-22(26)20(17)33-19/h1,3-7,9-10H,2,8,11-12H2,(H2,27,30)/t24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM400979
PNG
(US9999624, Compound 4)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 |r,c:29|
Show InChI InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
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n/an/a 0.871n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BACE2 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50452874
PNG
(CHEMBL4217620)
Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,5.4,wD:2.1,c:20,t:16,(42.8,-16.77,;41.71,-15.68,;40.22,-16.08,;39.13,-14.99,;37.64,-15.39,;37.25,-16.87,;37.1,-18.41,;35.59,-18.75,;34.81,-20.09,;33.28,-20.09,;32.51,-18.75,;33.27,-17.42,;34.81,-17.41,;35.84,-16.25,;34.46,-15.55,;34.7,-14.03,;33.6,-12.94,;36.22,-13.78,;36.92,-12.4,;36.93,-15.15,;30.97,-18.75,;30.21,-17.42,;28.66,-17.43,;27.9,-18.76,;28.67,-20.08,;30.21,-20.08,;27.9,-21.41,;27.12,-22.74,;26.34,-24.06,;38.34,-17.96,;39.82,-17.56,)|
Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE2

J Med Chem 61: 4476-4504 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00246
BindingDB Entry DOI: 10.7270/Q23J3GJ5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50398264
PNG
(CHEMBL2177913)
Show SMILES NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F |r,t:1|
Show InChI InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 (1 to 473 residues) using CEVNLDAEFK as substrate preincubated for 10 mins followed by substrate addition measured after 6....

J Med Chem 61: 3491-3502 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01716
BindingDB Entry DOI: 10.7270/Q2TX3HVX
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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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))		BDBM124132
PNG
(US8754075, 1)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
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/a37



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...

US Patent US8754075 (2014)


BindingDB Entry DOI: 10.7270/Q2FX784Q
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


(Rattus norvegicus)		BDBM50012639
PNG
(CHEMBL3261053)
Show SMILES [H][C@@]12C[C@@]1(N=C(N)SCC2)c1cccc(NC(=O)c2ccc(cn2)C#N)c1 |r,t:5|
Show InChI InChI=1S/C19H17N5OS/c20-10-12-4-5-16(22-11-12)17(25)23-15-3-1-2-13(8-15)19-9-14(19)6-7-26-18(21)24-19/h1-5,8,11,14H,6-7,9H2,(H2,21,24)(H,23,25)/t14-,19-/m1/s1
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Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 in rat INS-1E cells assessed as TMEM27 cleavage preincubated for 2 hrs followed by doxycycline addition measured after 46 hrs by ...

Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
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


(Rattus norvegicus)		BDBM50428341
PNG
(CHEMBL2331713)
Show SMILES NC1=N[C@]2(C[C@H]2CCS1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1|
Show InChI InChI=1S/C19H16FN5OS/c20-15-3-2-13(24-17(26)16-4-1-11(9-21)10-23-16)7-14(15)19-8-12(19)5-6-27-18(22)25-19/h1-4,7,10,12H,5-6,8H2,(H2,22,25)(H,24,26)/t12-,19+/m1/s1
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Temple University

Curated by ChEMBL


Assay Description
Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA

ACS Med Chem Lett 4: 379-80 (2013)


Article DOI: 10.1021/ml400060e
BindingDB Entry DOI: 10.7270/Q2Z039GF
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510775
PNG
(CHEMBL4445405)
Show SMILES C[C@]1(C[C@H](SC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(OCF)cn2)ccc1F |r,c:6|
Show InChI InChI=1S/C19H17F5N4O2S/c1-18(7-15(19(22,23)24)31-17(25)28-18)12-6-10(2-4-13(12)21)27-16(29)14-5-3-11(8-26-14)30-9-20/h2-6,8,15H,7,9H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
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Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)

Bioorg Med Chem Lett 29: 761-777 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.049
BindingDB Entry DOI: 10.7270/Q2S185SH
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))		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 |r,t:2|
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/a37



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...

US Patent US8754075 (2014)


BindingDB Entry DOI: 10.7270/Q2FX784Q
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50559903
PNG
(CHEMBL4760131)
Show SMILES [H][C@@]12C[C@]1(COC)SC(N)=N[C@]2(CF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:10|
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BACE2 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins...

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127240
BindingDB Entry DOI: 10.7270/Q2Z323C8
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM589168
PNG
(US11548903, Example 101)
Show SMILES [H][C@@]12CN(C[C@@]1(N=C(N)SC2)c1cc(\C=C(/F)c2ccc(Cl)cn2)ccc1F)c1ncc(F)cn1 |r,t:7|
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n/an/a 1.03n/an/an/an/an/an/a


TBA

Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2NP2882
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510974
PNG
(CHEMBL4456863)
Show SMILES [H][C@@]12C[C@]1(COC)SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F |r,c:10|
Show InChI InChI=1S/C20H19ClF2N4O2S/c1-19(15-7-20(15,9-29-2)30-18(24)27-19)12-5-11(6-13(22)16(12)23)26-17(28)14-4-3-10(21)8-25-14/h3-6,8,15H,7,9H2,1-2H3,(H2,24,27)(H,26,28)/t15-,19+,20+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM372731
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-1-((4aS,8aR)-decah...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CC[C@@H]2CCCC[C@H]2C1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C30H31F2N5OS/c1-29(22-12-18(6-8-23(22)31)13-24(32)25-9-7-19(15-33)16-35-25)26-14-30(26,39-28(34)36-29)27(38)37-11-10-20-4-2-3-5-21(20)17-37/h6-9,12-13,16,20-21,26H,2-5,10-11,14,17H2,1H3,(H2,34,36)/b24-13-/t20-,21-,26-,29+,30-/m0/s1
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n/an/a 1.66n/an/an/an/an/an/a



University of Southampton





J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM589202
PNG
(US11548903, Example 130)
Show SMILES [H][C@@]12CN(C[C@@]1(N=C(N)SC2)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F)c1nc(C)c(F)c(OC)n1 |r,t:7|
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n/an/a 1.78n/an/an/an/an/an/a


TBA

Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2NP2882
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510973
PNG
(CHEMBL4460278)
Show SMILES [H][C@]12C[C@@]1([H])[C@](C)(N=C(N)S2)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F |r,t:8|
Show InChI InChI=1S/C18H15ClF2N4OS/c1-18(10-6-14(10)27-17(22)25-18)11-4-9(5-12(20)15(11)21)24-16(26)13-3-2-8(19)7-23-13/h2-5,7,10,14H,6H2,1H3,(H2,22,25)(H,24,26)/t10-,14+,18+/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510973
PNG
(CHEMBL4460278)
Show SMILES [H][C@]12C[C@@]1([H])[C@](C)(N=C(N)S2)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F |r,t:8|
Show InChI InChI=1S/C18H15ClF2N4OS/c1-18(10-6-14(10)27-17(22)25-18)11-4-9(5-12(20)15(11)21)24-16(26)13-3-2-8(19)7-23-13/h2-5,7,10,14H,6H2,1H3,(H2,22,25)(H,24,26)/t10-,14+,18+/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His6-tagged BACE2 expressed in mammalian expression system using FRET peptide substrate preincubated for 1...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM338840
PNG
(N-{3-[(6R)-4-Amino-6-methyl-6,7-dihydro[1,2,3]tria...)
Show SMILES C[C@]1(Cn2nncc2C(N)=N1)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F |r,c:10|
Show InChI InChI=1S/C17H14ClF3N8O/c1-17(7-29-12(5-23-27-29)14(22)25-17)9-4-8(2-3-11(9)19)24-15(30)13-10(18)6-28(26-13)16(20)21/h2-6,16H,7H2,1H3,(H2,22,25)(H,24,30)/t17-/m0/s1
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n/an/a 1.86n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
This assay is a Fluorescence Resonance Energy Transfer Assay (FRET) based assay. The substrate for this assay contains the ¿Swedish¿ Lys-Met/Asn-Leu ...

US Patent US9751886 (2017)


BindingDB Entry DOI: 10.7270/Q2Z321RC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM47353
PNG
(BDBM143220 | US9029362, 173 | US9687494, 25)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r|
Show InChI InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate incubated for 2 hrs by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01858
BindingDB Entry DOI: 10.7270/Q2GH9NQT
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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n/an/a 2n/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


(Rattus norvegicus)		BDBM50428343
PNG
(CHEMBL2331708)
Show SMILES NC1=N[C@]2(C[C@H]2CCS1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,t:1|
Show InChI InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)/t12-,18-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 in rat INS-1E cells assessed as TMEM27 cleavage preincubated for 2 hrs followed by doxycycline addition measured after 46 hrs by ...

Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM372698
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-chloropyridin-2-...)
Show SMILES CN(C)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(Cl)cn2)ccc1F |t:11|
Show InChI InChI=1S/C22H21ClF2N4OS/c1-21(18-10-22(18,19(30)29(2)3)31-20(26)28-21)14-8-12(4-6-15(14)24)9-16(25)17-7-5-13(23)11-27-17/h4-9,11,18H,10H2,1-3H3,(H2,26,28)/b16-9-/t18-,21+,22-/m0/s1
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University of Southampton





J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 2


(Rattus norvegicus)		BDBM50428343
PNG
(CHEMBL2331708)
Show SMILES NC1=N[C@]2(C[C@H]2CCS1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,t:1|
Show InChI InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)/t12-,18-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA

ACS Med Chem Lett 4: 379-80 (2013)


Article DOI: 10.1021/ml400060e
BindingDB Entry DOI: 10.7270/Q2Z039GF
More data for this
Ligand-Target Pair
Beta-secretase 2


(Rattus norvegicus)		BDBM50428340
PNG
(CHEMBL2331712)
Show SMILES NC1=N[C@]2(C[C@H]2CCS1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16ClFN4OS/c19-11-1-4-15(22-9-11)16(25)23-12-2-3-14(20)13(7-12)18-8-10(18)5-6-26-17(21)24-18/h1-4,7,9-10H,5-6,8H2,(H2,21,24)(H,23,25)/t10-,18+/m1/s1
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Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE2 in rat INS-1E cells assessed as TMEM27 cleavage preincubated for 2 hrs followed by doxycycline addition measured after 46 hrs by ...

Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM501313
PNG
(US11021493, Example 232)
Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(\C=C(/F)c2cc(F)c(Cl)cn2)ccc1F |r,c:3|
Show InChI InChI=1S/C18H16ClF3N4O2S/c1-18(9-29(27,28)26(2)17(23)25-18)11-5-10(3-4-13(11)20)6-15(22)16-7-14(21)12(19)8-24-16/h3-8H,9H2,1-2H3,(H2,23,25)/b15-6-/t18-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

US Patent US11021493 (2021)


BindingDB Entry DOI: 10.7270/Q2CZ3B90
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM501185
PNG
(US11021493, Example 104)
Show SMILES CN1C(NC(=O)OC(C)(C)C)=N[C@@](C)(CS1(=O)=O)c1cc(\C=C(/F)c2ccc(Cl)cn2)ccc1F |r,c:10|
Show InChI InChI=1S/C23H25ClF2N4O4S/c1-22(2,3)34-21(31)28-20-29-23(4,13-35(32,33)30(20)5)16-10-14(6-8-17(16)25)11-18(26)19-9-7-15(24)12-27-19/h6-12H,13H2,1-5H3,(H,28,29,31)/b18-11-/t23-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

US Patent US11021493 (2021)


BindingDB Entry DOI: 10.7270/Q2CZ3B90
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510978
PNG
(CHEMBL4539909)
Show SMILES [H][C@@]12C[C@]1(CF)SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F |r,c:9|
Show InChI InChI=1S/C19H16ClF3N4OS/c1-18(14-6-19(14,8-21)29-17(24)27-18)11-4-10(5-12(22)15(11)23)26-16(28)13-3-2-9(20)7-25-13/h2-5,7,14H,6,8H2,1H3,(H2,24,27)(H,26,28)/t14-,18+,19+/m0/s1
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n/an/a<2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510980
PNG
(CHEMBL4457316)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C(F)F |r,c:7|
Show InChI InChI=1S/C19H15ClF4N4OS/c1-18(13-6-19(13,16(23)24)30-17(25)28-18)10-4-9(5-11(21)14(10)22)27-15(29)12-3-2-8(20)7-26-12/h2-5,7,13,16H,6H2,1H3,(H2,25,28)(H,27,29)/t13-,18+,19-/m0/s1
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n/an/a<2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510981
PNG
(CHEMBL4468455)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C(N)=O |r,c:7|
Show InChI InChI=1S/C19H16ClF2N5O2S/c1-18(13-6-19(13,16(23)29)30-17(24)27-18)10-4-9(5-11(21)14(10)22)26-15(28)12-3-2-8(20)7-25-12/h2-5,7,13H,6H2,1H3,(H2,23,29)(H2,24,27)(H,26,28)/t13-,18+,19-/m0/s1
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n/an/a<2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510982
PNG
(CHEMBL4473740)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C(=O)N(C)C |r,c:7|
Show InChI InChI=1S/C21H20ClF2N5O2S/c1-20(15-8-21(15,18(31)29(2)3)32-19(25)28-20)12-6-11(7-13(23)16(12)24)27-17(30)14-5-4-10(22)9-26-14/h4-7,9,15H,8H2,1-3H3,(H2,25,28)(H,27,30)/t15-,20+,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510992
PNG
(CHEMBL4471141)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C#N |r,c:7|
Show InChI InChI=1S/C19H14ClF2N5OS/c1-18(14-6-19(14,8-23)29-17(24)27-18)11-4-10(5-12(21)15(11)22)26-16(28)13-3-2-9(20)7-25-13/h2-5,7,14H,6H2,1H3,(H2,24,27)(H,26,28)/t14-,18+,19+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510983
PNG
(CHEMBL4475533)
Show SMILES [H][C@@]12C[C@@]1(SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C(=O)NC |r,c:7|
Show InChI InChI=1S/C20H18ClF2N5O2S/c1-19(14-7-20(14,17(30)25-2)31-18(24)28-19)11-5-10(6-12(22)15(11)23)27-16(29)13-4-3-9(21)8-26-13/h3-6,8,14H,7H2,1-2H3,(H2,24,28)(H,25,30)(H,27,29)/t14-,19+,20-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50510979
PNG
(CHEMBL4575752)
Show SMILES [H][C@@]12C[C@]1(CO)SC(N)=N[C@]2(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F |r,c:9|
Show InChI InChI=1S/C19H17ClF2N4O2S/c1-18(14-6-19(14,8-27)29-17(23)26-18)11-4-10(5-12(21)15(11)22)25-16(28)13-3-2-9(20)7-24-13/h2-5,7,14,27H,6,8H2,1H3,(H2,23,26)(H,25,28)/t14-,18+,19+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...

J Med Chem 63: 2263-2281 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01034
BindingDB Entry DOI: 10.7270/Q2ZK5M0H
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM372804
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-cyanothiophen-2-...)
Show SMILES CN(C)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(s2)C#N)ccc1F |t:11|
Show InChI InChI=1S/C22H20F2N4OS2/c1-21(18-10-22(18,19(29)28(2)3)31-20(26)27-21)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(11-25)30-17/h4-9,18H,10H2,1-3H3,(H2,26,27)/b16-9-/t18-,21+,22-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



University of Southampton





J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 2


(Rattus norvegicus)		BDBM50428340
PNG
(CHEMBL2331712)
Show SMILES NC1=N[C@]2(C[C@H]2CCS1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C18H16ClFN4OS/c19-11-1-4-15(22-9-11)16(25)23-12-2-3-14(20)13(7-12)18-8-10(18)5-6-26-17(21)24-18/h1-4,7,9-10H,5-6,8H2,(H2,21,24)(H,23,25)/t10-,18+/m1/s1
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KEGG

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Temple University

Curated by ChEMBL


Assay Description
Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA

ACS Med Chem Lett 4: 379-80 (2013)


Article DOI: 10.1021/ml400060e
BindingDB Entry DOI: 10.7270/Q2Z039GF
More data for this
Ligand-Target Pair
Beta-secretase 2


(Rattus norvegicus)		BDBM50428342
PNG
(CHEMBL2331710)
Show SMILES NC1=NC2(CC2CCS1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |t:1|
Show InChI InChI=1S/C18H17ClN4OS/c19-13-4-5-15(21-10-13)16(24)22-14-3-1-2-11(8-14)18-9-12(18)6-7-25-17(20)23-18/h1-5,8,10,12H,6-7,9H2,(H2,20,23)(H,22,24)
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Temple University

Curated by ChEMBL


Assay Description
Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA

ACS Med Chem Lett 4: 379-80 (2013)


Article DOI: 10.1021/ml400060e
BindingDB Entry DOI: 10.7270/Q2Z039GF
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM372735
PNG
(6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(4-(tri...)
Show SMILES C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCC(CC1)C(F)(F)F)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:2|
Show InChI InChI=1S/C27H24F5N5OS/c1-25(18-10-15(2-4-19(18)28)11-20(29)21-5-3-16(13-33)14-35-21)22-12-26(22,39-24(34)36-25)23(38)37-8-6-17(7-9-37)27(30,31)32/h2-5,10-11,14,17,22H,6-9,12H2,1H3,(H2,34,36)/b20-11-/t22-,25+,26-/m0/s1
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n/an/a 2.57n/an/an/an/an/an/a



University of Southampton





J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM338839
PNG
(US9751886, Compound 4)
Show SMILES C[C@]1(Cn2nncc2C(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:10|
Show InChI InChI=1S/C18H15ClFN7O/c1-18(9-27-15(8-23-26-27)16(21)25-18)12-6-11(3-4-13(12)20)24-17(28)14-5-2-10(19)7-22-14/h2-8H,9H2,1H3,(H2,21,25)(H,24,28)/t18-/m0/s1
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n/an/a 2.75n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
This assay is a Fluorescence Resonance Energy Transfer Assay (FRET) based assay. The substrate for this assay contains the ¿Swedish¿ Lys-Met/Asn-Leu ...

US Patent US9751886 (2017)


BindingDB Entry DOI: 10.7270/Q2Z321RC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM589185
PNG
(US11548903, Example 117)
Show SMILES CC#CCOc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(NC(=O)c1ccccc1)=N2)c1ncc(F)cn1 |r,c:41|
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n/an/a 2.79n/an/an/an/an/an/a


TBA

Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2NP2882
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM372704
PNG
((1S,5S,6S)-3-amino-5-(5-((Z)-2-(5-bromopyridin-2-y...)
Show SMILES CN(C)C(=O)[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2ccc(Br)cn2)ccc1F |r,t:11|
Show InChI InChI=1S/C22H21BrF2N4OS/c1-21(18-10-22(18,19(30)29(2)3)31-20(26)28-21)14-8-12(4-6-15(14)24)9-16(25)17-7-5-13(23)11-27-17/h4-9,11,18H,10H2,1-3H3,(H2,26,28)/b16-9-/t18-,21+,22-/m0/s1
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University of Southampton





J Med Chem 49: 6652-5 (2006)


BindingDB Entry DOI: 10.7270/Q23J3G8K
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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n/an/a 3n/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
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