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Compile Data Set for Download or QSAR

Found 69 hits Enz. Inhib. hit(s) with all data for entry = 50044317   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))		BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25|
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble human BACE1 catalytic domain using QSY7-EISEVNLDAEFC-Europium-amide as substrate preincubated for 10 mins followed ...

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 1


(Homo sapiens (Human))		BDBM50012630
PNG
(CHEMBL3259832)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)N(C)C(N)=N1 |r,c:26|
Show InChI InChI=1S/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/m0/s1
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 2.40n/an/an/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using MBP-C125Swe as substrate by ELISA

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 1


(Homo sapiens (Human))		BDBM102944
PNG
(US8541427, 15 | US8541427, 206 | US8541427, 44 | U...)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)ccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-6-10(20)4-5-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1
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 8.5n/an/an/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of soluble human BACE1 (1 to 454) expressed in baculovirus infected insect Sf9 cells using EuK-KTEEISEVNLDAEFRHDKC-biotin as substrate pre...

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))		BDBM50012646
PNG
(CHEMBL3261056)
Show SMILES [H][C@@]12COC[C@@]1(N=C(N)N(C)S2(=O)=O)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F |r,t:7|
Show InChI InChI=1S/C18H17F3N6O4S/c1-27-17(22)26-18(8-31-7-14(18)32(27,29)30)10-4-9(2-3-11(10)19)25-16(28)13-6-23-12(5-24-13)15(20)21/h2-6,14-15H,7-8H2,1H3,(H2,22,26)(H,25,28)/t14-,18-/m1/s1
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 17n/an/an/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 catalytic domain using QSY7-EISEVNLDAEFC-Eu-amide as substrate preincubated for 30 mins followed by substrate addition meas...

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 1


(Homo sapiens (Human))		BDBM50012646
PNG
(CHEMBL3261056)
Show SMILES [H][C@@]12COC[C@@]1(N=C(N)N(C)S2(=O)=O)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F |r,t:7|
Show InChI InChI=1S/C18H17F3N6O4S/c1-27-17(22)26-18(8-31-7-14(18)32(27,29)30)10-4-9(2-3-11(10)19)25-16(28)13-6-23-12(5-24-13)15(20)21/h2-6,14-15H,7-8H2,1H3,(H2,22,26)(H,25,28)/t14-,18-/m1/s1
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 27n/an/an/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble human BACE1 catalytic domain using QSY7-EISEVNLDAEFC-Europium-amide as substrate preincubated for 30 mins followed ...

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 1


(Homo sapiens (Human))		BDBM50012629
PNG
(CHEMBL3261045)
Show SMILES CO[C@H]1CCC2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:13.14,2.1,c:20,t:16,(9,-31.17,;7.67,-31.94,;7.67,-33.48,;6.34,-34.26,;6.34,-35.8,;7.67,-36.56,;8.96,-37.4,;8.55,-38.89,;9.38,-40.18,;8.67,-41.56,;7.13,-41.63,;6.3,-40.33,;7.01,-38.96,;6.47,-37.51,;5.93,-36.07,;4.39,-36.14,;3.43,-34.93,;3.98,-37.62,;2.54,-38.16,;5.26,-38.47,;6.42,-43,;4.89,-43.06,;4.18,-44.43,;5.01,-45.73,;6.56,-45.65,;7.26,-44.28,;7.4,-46.94,;8.24,-48.22,;9.09,-49.51,;9,-35.8,;9,-34.26,)|
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 0.200n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Fc domain of IgG1-fused human BACE (1 to 460) expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measure...

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 1


(Homo sapiens (Human))		BDBM50012615
PNG
(CHEMBL3260839)
Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1Oc1c(F)cc(cc21)-c1ccnc(F)c1)-c1cccnc1F |c:3|
Show InChI InChI=1S/C26H16F3N5O2/c1-34-24(35)26(33-25(34)30)17-9-14(16-3-2-7-32-23(16)29)4-5-20(17)36-22-18(26)10-15(11-19(22)27)13-6-8-31-21(28)12-13/h2-12H,1H3,(H2,30,33)
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n/an/a 0.200n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) incubated for 1 hr prior to testing measured after 1 hr by FRET assay

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 1


(Homo sapiens (Human))		BDBM50012614
PNG
(CHEMBL3260838)
Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1Oc1ccc(cc21)-c1cccnc1)-c1cccnc1 |c:3,@:5|
Show InChI InChI=1S/C26H19N5O2/c1-31-24(32)26(30-25(31)27)20-12-16(18-4-2-10-28-14-18)6-8-22(20)33-23-9-7-17(13-21(23)26)19-5-3-11-29-15-19/h2-15H,1H3,(H2,27,30)
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n/an/a 0.300n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells assessed as inhibition of amyloid beta (1 to 40) production after 48 hrs by HTRF immunoassay

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


(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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n/an/a 1n/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 1


(Homo sapiens (Human))		BDBM50012660
PNG
(CHEMBL3261078 | US9273042, 5 | US9556135, 19)
Show SMILES CC1(C)C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:4|
Show InChI InChI=1S/C19H20ClFN4O3S/c1-18(2)17(22)25-19(3,10-29(18,27)28)13-8-12(5-6-14(13)21)24-16(26)15-7-4-11(20)9-23-15/h4-9H,10H2,1-3H3,(H2,22,25)(H,24,26)/t19-/m0/s1
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Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble human BACE1 catalytic domain using QSY7-EISEVNLDAEFC-Europium-amide as substrate preincubated for 30 mins followed ...

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 1


(Homo sapiens (Human))		BDBM50012643
PNG
(CHEMBL3261062)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C18H16ClF3N4O2/c1-17(18(21,22)9-28-8-15(23)26-17)12-6-11(3-4-13(12)20)25-16(27)14-5-2-10(19)7-24-14/h2-7H,8-9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA

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 1


(Homo sapiens (Human))		BDBM50012638
PNG
(CHEMBL3261052)
Show SMILES [H][C@@]12CC(F)(F)C[C@]1([H])[C@](C)(N=C(N)O2)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:12|
Show InChI InChI=1S/C21H18F3N5O2/c1-20(14-7-21(23,24)8-17(14)31-19(26)29-20)13-6-12(3-4-15(13)22)28-18(30)16-5-2-11(9-25)10-27-16/h2-6,10,14,17H,7-8H2,1H3,(H2,26,29)(H,28,30)/t14-,17+,20+/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA

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 1


(Homo sapiens (Human))		BDBM116240
PNG
(US10035794, Example 16 | US10683287, Example 16 | ...)
Show SMILES Cc1cc(cnc1C(=O)Nc1cc(c(F)cn1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N |r,c:26|
Show InChI InChI=1S/C20H18F4N6O2/c1-10-4-11(6-25)7-28-15(10)16(31)29-14-5-12(13(21)8-27-14)18(2)9-32-19(3,17(26)30-18)20(22,23)24/h4-5,7-8H,9H2,1-3H3,(H2,26,30)(H,27,29,31)/t18-,19+/m0/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 recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP se...

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


(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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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


(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 1


(Homo sapiens (Human))		BDBM50012617
PNG
(CHEMBL3260841)
Show SMILES CO[C@H]1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(c2)C#N)CC1 |r,wD:2.1,t:16,(71.15,-1.91,;69.82,-2.68,;69.82,-4.22,;68.49,-5,;68.49,-6.54,;69.82,-7.3,;71.11,-8.15,;70.7,-9.63,;71.53,-10.92,;70.82,-12.3,;69.28,-12.37,;68.45,-11.07,;69.16,-9.7,;68.62,-8.26,;67.41,-9.22,;66.13,-8.37,;64.68,-8.91,;66.54,-6.88,;65.58,-5.68,;68.08,-6.82,;67.3,-5.48,;68.57,-13.74,;69.41,-15.03,;68.71,-16.39,;67.16,-16.47,;66.33,-15.17,;67.04,-13.81,;64.8,-15.25,;63.26,-15.32,;71.15,-6.54,;71.15,-5,)|
Show InChI InChI=1S/C25H26N4O2/c1-29-22(30)25(28-23(29)27)21-13-18(17-5-3-4-16(12-17)15-26)6-7-19(21)14-24(25)10-8-20(31-2)9-11-24/h3-7,12-13,20H,8-11,14H2,1-2H3,(H2,27,28)/t20-,24?,25?
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n/an/a 4n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of myc-his-tagged BACE ectodomain (1 to 454) secreted from HEK293 cells using Cy3-SEVNLDAEFK-Cy5Q-NH2 as substrate measured for 30 mins 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 1


(Homo sapiens (Human))		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 5n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA

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


(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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n/an/a 5n/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


(Rattus norvegicus)		BDBM50012643
PNG
(CHEMBL3261062)
Show SMILES C[C@@]1(N=C(N)COCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C18H16ClF3N4O2/c1-17(18(21,22)9-28-8-15(23)26-17)12-6-11(3-4-13(12)20)25-16(27)14-5-2-10(19)7-24-14/h2-7H,8-9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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n/an/a 5n/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 1


(Rattus norvegicus)		BDBM50012645
PNG
(CHEMBL3261055)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H]2C(F)(F)F)c1cc(NC(=O)c2cnc(CF)cn2)ccc1F |r,c:5|
Show InChI InChI=1S/C19H16F5N5O2S/c20-4-10-5-27-14(6-26-10)16(30)28-9-1-2-13(21)11(3-9)18-8-31-15(19(22,23)24)12(18)7-32-17(25)29-18/h1-3,5-6,12,15H,4,7-8H2,(H2,25,29)(H,28,30)/t12-,15+,18-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in Wistar rat primary neuronal cells assessed as inhibition of production of amyloid beta (1 to 42) after 3 days by ELISA

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 1


(Rattus norvegicus)		BDBM50012644
PNG
(CHEMBL3261054)
Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H]2CF)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F |r,c:5|
Show InChI InChI=1S/C19H17F4N5O2S/c20-4-15-11-7-31-18(24)28-19(11,8-30-15)10-3-9(1-2-12(10)21)27-17(29)14-6-25-13(5-26-14)16(22)23/h1-3,5-6,11,15-16H,4,7-8H2,(H2,24,28)(H,27,29)/t11-,15-,19-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in Wistar rat primary neuronal cells assessed as inhibition of production of amyloid beta (1 to 42) after 3 days by ELISA

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 1


(Homo sapiens (Human))		BDBM50012628
PNG
(CHEMBL3261044)
Show SMILES NC1=N[C@](C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(OCCF)c1 |r,t:1,4|
Show InChI InChI=1S/C21H19F5N4O2/c22-8-9-31-16-3-1-2-14(10-16)21(13-4-6-15(7-5-13)32-18(23)24)17-28-11-20(25,26)12-30(17)19(27)29-21/h1-7,10,18H,8-9,11-12H2,(H2,27,29)/t21-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by cell-based assay

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 1


(Homo sapiens (Human))		BDBM50012661
PNG
(CHEMBL3261079)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCCCC2)C(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:14|
Show InChI InChI=1S/C22H24ClFN4O3S/c1-21(13-32(30,31)22(20(25)28-21)9-3-2-4-10-22)16-11-15(6-7-17(16)24)27-19(29)18-8-5-14(23)12-26-18/h5-8,11-12H,2-4,9-10,13H2,1H3,(H2,25,28)(H,27,29)/t21-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble human BACE1 catalytic domain using QSY7-EISEVNLDAEFC-Europium-amide as substrate preincubated for 30 mins followed ...

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 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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n/an/a 10n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP se...

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 1


(Homo sapiens (Human))		BDBM50012642
PNG
(CHEMBL2403778)
Show SMILES C[C@]1(COCCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:7|
Show InChI InChI=1S/C18H18ClFN4O2/c1-18(10-26-7-6-16(21)24-18)13-8-12(3-4-14(13)20)23-17(25)15-5-2-11(19)9-22-15/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA

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


(Rattus norvegicus)		BDBM50012642
PNG
(CHEMBL2403778)
Show SMILES C[C@]1(COCCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:7|
Show InChI InChI=1S/C18H18ClFN4O2/c1-18(10-26-7-6-16(21)24-18)13-8-12(3-4-14(13)20)23-17(25)15-5-2-11(19)9-22-15/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 11n/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 1


(Homo sapiens (Human))		BDBM50432632
PNG
(CHEMBL2347211)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6|
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 18n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay

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 1


(Homo sapiens (Human))		BDBM50012662
PNG
(CHEMBL3261075)
Show SMILES C[C@]1(Cn2cccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophe...

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 1


(Homo sapiens (Human))		BDBM50012633
PNG
(CHEMBL3261046)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2cnc(cn2)-n2cccn2)ccc1F |r,c:6|
Show InChI InChI=1S/C19H18FN7OS/c1-19(5-8-29-18(21)26-19)13-9-12(3-4-14(13)20)25-17(28)15-10-23-16(11-22-15)27-7-2-6-24-27/h2-4,6-7,9-11H,5,8H2,1H3,(H2,21,26)(H,25,28)/t19-/m0/s1
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Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay

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 1


(Homo sapiens (Human))		BDBM50012667
PNG
(CHEMBL3261070)
Show SMILES CC1(N=C(N)CO[C@@H]1F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C17H15ClF2N4O2/c1-17(16(20)26-8-14(21)24-17)11-6-10(3-4-12(11)19)23-15(25)13-5-2-9(18)7-22-13/h2-7,16H,8H2,1H3,(H2,21,24)(H,23,25)/t16-,17?/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophe...

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 1


(Homo sapiens (Human))		BDBM50012634
PNG
(CHEMBL3261047)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2cc3cc(F)ccc3[nH]2)ccc1F |r,c:6|
Show InChI InChI=1S/C20H18F2N4OS/c1-20(6-7-28-19(23)26-20)14-10-13(3-4-15(14)22)24-18(27)17-9-11-8-12(21)2-5-16(11)25-17/h2-5,8-10,25H,6-7H2,1H3,(H2,23,26)(H,24,27)/t20-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay

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 1


(Homo sapiens (Human))		BDBM50012627
PNG
(CHEMBL3260842)
Show SMILES COc1cccc(-c2cccc(c2)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F |r,t:15,24|
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m1/s1
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Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay

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		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Fc domain of IgG1-fused human BACE1 (1 to 460) expressed in HEK293 cells preincubated for 10 mins followed by enzyme addition measured ...

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 1


(Homo sapiens (Human))		BDBM50012670
PNG
(CHEMBL3261073)
Show SMILES CC1(N=C(N)CO[C@@]1(F)C(F)(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C18H14ClF5N4O2/c1-16(17(21,18(22,23)24)30-8-14(25)28-16)11-6-10(3-4-12(11)20)27-15(29)13-5-2-9(19)7-26-13/h2-7H,8H2,1H3,(H2,25,28)(H,27,29)/t16?,17-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophe...

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 1


(Homo sapiens (Human))		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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n/an/a 26n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA

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 1


(Homo sapiens (Human))		BDBM50012650
PNG
(CHEMBL3261064)
Show SMILES NC1=N[C@@](CF)(COC1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,t:1|
Show InChI InChI=1S/C17H16ClFN4O2/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 26n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP se...

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 1


(Homo sapiens (Human))		BDBM50012665
PNG
(CHEMBL3261051)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)C12COCC1COC(N)=N2 |c:32|
Show InChI InChI=1S/C21H20FN5O4/c1-2-3-6-30-18-9-24-17(8-25-18)19(28)26-14-4-5-16(22)15(7-14)21-12-29-10-13(21)11-31-20(23)27-21/h4-5,7-9,13H,6,10-12H2,1H3,(H2,23,27)(H,26,28)
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n/an/a 27n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay

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 1


(Homo sapiens (Human))		BDBM50012654
PNG
(CHEMBL3261074)
Show SMILES NC1=N[C@](COC1)(C(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1|
Show InChI InChI=1S/C18H14F3N5O2/c19-13-3-2-11(25-16(27)14-4-1-10(6-22)7-24-14)5-12(13)18(17(20)21)9-28-8-15(23)26-18/h1-5,7,17H,8-9H2,(H2,23,26)(H,25,27)/t18-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP se...

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 1


(Homo sapiens (Human))		BDBM50012651
PNG
(CHEMBL3261065)
Show SMILES NC1=NC(COC1)(C(F)F)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |t:1|
Show InChI InChI=1S/C17H15ClF2N4O2/c18-11-4-5-13(22-7-11)15(25)23-12-3-1-2-10(6-12)17(16(19)20)9-26-8-14(21)24-17/h1-7,16H,8-9H2,(H2,21,24)(H,23,25)
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n/an/a 30n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP se...

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 1


(Homo sapiens (Human))		BDBM50012627
PNG
(CHEMBL3260842)
Show SMILES COc1cccc(-c2cccc(c2)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F |r,t:15,24|
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m1/s1
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n/an/a 31n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by cell-based assay

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		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		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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n/an/a 31n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA

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 1


(Homo sapiens (Human))		BDBM50012628
PNG
(CHEMBL3261044)
Show SMILES NC1=N[C@](C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(OCCF)c1 |r,t:1,4|
Show InChI InChI=1S/C21H19F5N4O2/c22-8-9-31-16-3-1-2-14(10-16)21(13-4-6-15(7-5-13)32-18(23)24)17-28-11-20(25,26)12-30(17)19(27)29-21/h1-7,10,18H,8-9,11-12H2,(H2,27,29)/t21-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay

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 1


(Homo sapiens (Human))		BDBM50012669
PNG
(CHEMBL3261072)
Show SMILES C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C18H15ClF4N4O2/c1-17(16(18(21,22)23)29-8-14(24)27-17)11-6-10(3-4-12(11)20)26-15(28)13-5-2-9(19)7-25-13/h2-7,16H,8H2,1H3,(H2,24,27)(H,26,28)/t16-,17-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophe...

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 1


(Homo sapiens (Human))		BDBM50012664
PNG
(CHEMBL3261077)
Show SMILES C[C@]1(Cc2cccn2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10|
Show InChI InChI=1S/C21H17FN6O/c1-21(10-15-3-2-8-28(15)20(24)27-21)16-9-14(5-6-17(16)22)26-19(29)18-7-4-13(11-23)12-25-18/h2-9,12H,10H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophe...

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 1


(Homo sapiens (Human))		BDBM50012668
PNG
(CHEMBL3261071)
Show SMILES C[C@@]1(N=C(N)CO[C@H]1C(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:2|
Show InChI InChI=1S/C18H16ClF3N4O2/c1-18(15(16(21)22)28-8-14(23)26-18)11-6-10(3-4-12(11)20)25-17(27)13-5-2-9(19)7-24-13/h2-7,15-16H,8H2,1H3,(H2,23,26)(H,25,27)/t15-,18+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophe...

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 1


(Homo sapiens (Human))		BDBM50012663
PNG
(CHEMBL3261076)
Show SMILES C[C@@]1(N=C(N)Cn2nccc12)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,t:2|
Show InChI InChI=1S/C19H17ClN6O/c1-19(16-7-8-23-26(16)11-17(21)25-19)12-3-2-4-14(9-12)24-18(27)15-6-5-13(20)10-22-15/h2-10H,11H2,1H3,(H2,21,25)(H,24,27)/t19-/m1/s1
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n/an/a 49n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) using APP swedish mutant as substrate containing (7-methoxycoumarin-4-yl) acetic acid/2,4-Dinitrophe...

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 1


(Homo sapiens (Human))		BDBM50012636
PNG
(CHEMBL3261049)
Show SMILES COc1cccnc1Nc1ccc(F)c(c1)[C@]1(C)CCSC(N)=N1 |r,c:24|
Show InChI InChI=1S/C17H19FN4OS/c1-17(7-9-24-16(19)22-17)12-10-11(5-6-13(12)18)21-15-14(23-2)4-3-8-20-15/h3-6,8,10H,7,9H2,1-2H3,(H2,19,22)(H,20,21)/t17-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay

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 1


(Homo sapiens (Human))		BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6|
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay

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		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		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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n/an/a 60n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA

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 1


(Homo sapiens (Human))		BDBM50012640
PNG
(CHEMBL2403779)
Show SMILES [H][C@@]12C[C@@]1(N=C(N)COC2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:5|
Show InChI InChI=1S/C18H16ClFN4O2/c19-11-1-4-15(22-7-11)17(25)23-12-2-3-14(20)13(5-12)18-6-10(18)8-26-9-16(21)24-18/h1-5,7,10H,6,8-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA

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
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