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Compile Data Set for Download or QSAR

Found 422 hits with Last Name = 'kennedy' and Initial = 'me'   
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))
BDBM50398688
PNG
(CHEMBL2178715)
Show SMILES COc1cccc(n1)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N |r,c:17|
Show InChI InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398683
PNG
(CHEMBL2178147)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)C(=O)c1cccc(F)c1 |r,c:27|
Show InChI InChI=1S/C26H22FN5O2S/c1-3-5-16-8-18(12-29-11-16)19-10-22(35-14-19)26-15-32(23(33)17-6-4-7-20(27)9-17)13-21(26)24(34)31(2)25(28)30-26/h4,6-12,14,21H,13,15H2,1-2H3,(H2,28,30)/t21-,26-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 2


(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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<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r|
Show InChI InChI=1/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/s2
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
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



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398684
PNG
(CHEMBL2178146)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)C(=O)c1cccc(F)c1)c1cc(cs1)-c1ccc(F)c(c1)C#N |r,c:3|
Show InChI InChI=1S/C25H19F2N5O2S/c1-31-23(34)19-11-32(22(33)15-3-2-4-18(26)8-15)13-25(19,30-24(31)29)21-9-17(12-35-21)14-5-6-20(27)16(7-14)10-28/h2-9,12,19H,11,13H2,1H3,(H2,29,30)/t19-,25-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398678
PNG
(CHEMBL2178152)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)c1cccc(OC(C)C)c1 |r,c:27|
Show InChI InChI=1S/C28H29N5O2S/c1-5-7-19-10-20(14-30-13-19)21-11-25(36-16-21)28-17-33(15-24(28)26(34)32(4)27(29)31-28)22-8-6-9-23(12-22)35-18(2)3/h6,8-14,16,18,24H,15,17H2,1-4H3,(H2,29,31)/t24-,28-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50271627
PNG
(CHEMBL507651 | N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoi...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E


Bioorg Med Chem Lett 18: 3236-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.050
BindingDB Entry DOI: 10.7270/Q2PZ58MR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398690
PNG
(CHEMBL2178712)
Show SMILES COc1cccnc1N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N |r,c:17|
Show InChI InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(21-19(32-2)7-4-8-27-21)14-24(18,28-23(29)26)20-10-17(13-33-20)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398685
PNG
(CHEMBL2178145)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)C(=O)c1ccccc1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20-,25-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398693
PNG
(CHEMBL2178718)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398693
PNG
(CHEMBL2178718)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM9488
PNG
(US8541427, 1)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r|
Show InChI InChI=1/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)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/s2
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50372198
PNG
(CHEMBL270359)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human cathepsin E


Bioorg Med Chem Lett 18: 414-7 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50372198
PNG
(CHEMBL270359)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E


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


Article DOI: 10.1016/j.bmcl.2007.10.053
BindingDB Entry DOI: 10.7270/Q2P84CRH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379915
PNG
(CHEMBL2012070)
Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(N=C(N)N(C)C1=O)C1CC1 |r,t:18|
Show InChI InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398689
PNG
(CHEMBL2178713)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccc1C#N)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398689
PNG
(CHEMBL2178713)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccc1C#N)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398687
PNG
(CHEMBL2178714)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102945
PNG
(US8541427, 16)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1F |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-12-16(28)26(2)17(22)25-19(12,9-27)11-6-4-5-7-13(11)20/h4-7,12H,8-9H2,1-3H3,(H2,22,25)/t12-,19+/m0/s1
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102946
PNG
(US8541427, 17)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1 |r,c:19|
Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-13-16(28)26(2)17(22)25-19(13,9-27)11-4-6-12(20)7-5-11/h4-7,13H,8-9H2,1-3H3,(H2,22,25)/t13-,19+/m0/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398695
PNG
(CHEMBL2178719)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(Cl)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H18ClN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379880
PNG
(CHEMBL2012001)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1 |t:17|
Show InChI InChI=1S/C20H21N3O2/c1-23-18(24)20(15-9-10-15,22-19(23)21)16-7-3-5-13(11-16)14-6-4-8-17(12-14)25-2/h3-8,11-12,15H,9-10H2,1-2H3,(H2,21,22)
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7.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392836
PNG
(CHEMBL2151141)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:24|
Show InChI InChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1
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7.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398691
PNG
(CHEMBL2178153)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccccn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C23H20N6OS/c1-28-21(30)18-12-29(20-7-2-3-8-26-20)14-23(18,27-22(28)25)19-10-17(13-31-19)16-6-4-5-15(9-16)11-24/h2-10,13,18H,12,14H2,1H3,(H2,25,27)/t18-,23-/m0/s1
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102937
PNG
(US8541427, 8)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(F)c(F)cc1F |r,c:19|
Show InChI InChI=1S/C19H18F4N6O2/c1-8-14(23)15(31-3)26-18(25-8)29-6-10-16(30)28(2)17(24)27-19(10,7-29)9-4-12(21)13(22)5-11(9)20/h4-5,10H,6-7H2,1-3H3,(H2,24,27)/t10-,19+/m0/s1
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392837
PNG
(CHEMBL2151182)
Show SMILES CC#Cc1cncc(c1)-c1cc(c(Cl)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(16(19)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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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398694
PNG
(CHEMBL2178143)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(C)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C23H21N7OS/c1-14-9-26-22(27-10-14)30-11-18-20(31)29(2)21(25)28-23(18,13-30)19-7-17(12-32-19)16-5-3-4-15(6-16)8-24/h3-7,9-10,12,18H,11,13H2,1-2H3,(H2,25,28)/t18-,23-/m0/s1
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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
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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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50164509
PNG
(CHEMBL3798199)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(C)c(F)c(OC)n1 |r|
Show InChI InChI=1/C17H18ClFN6O2S/c1-8-12(19)13(27-3)22-16(21-8)25-6-9-14(26)24(2)15(20)23-17(9,7-25)10-4-5-11(18)28-10/h4-5,9H,6-7H2,1-3H3,(H2,20,23)/t9-,17-/s2
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50164508
PNG
(CHEMBL3797321)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(CC)c(F)c(OC)n1 |r|
Show InChI InChI=1/C18H20ClFN6O2S/c1-4-10-13(20)14(28-3)23-17(22-10)26-7-9-15(27)25(2)16(21)24-18(9,8-26)11-5-6-12(19)29-11/h5-6,9H,4,7-8H2,1-3H3,(H2,21,24)/t9-,18-/s2
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398696
PNG
(CHEMBL2178717)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C22H19N7OS/c1-28-19(30)17-11-29(21-25-6-3-7-26-21)13-22(17,27-20(28)24)18-9-16(12-31-18)15-5-2-4-14(8-15)10-23/h2-9,12,17H,11,13H2,1H3,(H2,24,27)/t17-,22-/m0/s1
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379877
PNG
(CHEMBL2012004)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1 |t:17|
Show InChI InChI=1S/C19H20N4O2/c1-23-17(24)19(14-6-7-14,22-18(23)20)15-5-3-4-12(8-15)13-9-16(25-2)11-21-10-13/h3-5,8-11,14H,6-7H2,1-2H3,(H2,20,22)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50164507
PNG
(CHEMBL3798760)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(Cl)s1)c1nc(CCC)c(F)c(OC)n1 |r|
Show InChI InChI=1/C19H22ClFN6O2S/c1-4-5-11-14(21)15(29-3)24-18(23-11)27-8-10-16(28)26(2)17(22)25-19(10,9-27)12-6-7-13(20)30-12/h6-7,10H,4-5,8-9H2,1-3H3,(H2,22,25)/t10-,19-/s2
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50164510
PNG
(CHEMBL3798544)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OC)n1 |r|
Show InChI InChI=1/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/s2
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398679
PNG
(CHEMBL2178151)
Show SMILES CC(C)Oc1cccc(c1)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N |r,c:19|
Show InChI InChI=1S/C27H27N5O2S/c1-17(2)34-22-9-5-8-21(12-22)32-14-23-25(33)31(3)26(29)30-27(23,16-32)24-11-20(15-35-24)19-7-4-6-18(10-19)13-28/h4-12,15,17,23H,14,16H2,1-3H3,(H2,29,30)/t23-,27-/m0/s1
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102940
PNG
(US8541427, 11)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)cccc1F |r,c:19|
Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-10-16(29)27(2)17(23)26-19(10,8-28)13-11(20)5-4-6-12(13)21/h4-6,10H,7-8H2,1-3H3,(H2,23,26)/t10-,19-/m0/s1
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20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379914
PNG
(CHEMBL2011965)
Show SMILES CN1C(N)=N[C@@](C2CC2)(C1=O)c1cccc(c1)-c1cncc(Cl)c1 |r,c:3|
Show InChI InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)/t18-/m1/s1
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21n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50372181
PNG
(CHEMBL403727)
Show SMILES CCCN(CCC)C(=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 |r|
Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
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24n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E


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


Article DOI: 10.1016/j.bmcl.2007.10.053
BindingDB Entry DOI: 10.7270/Q2P84CRH
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50372181
PNG
(CHEMBL403727)
Show SMILES CCCN(CCC)C(=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 |r|
Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
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24n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human cathepsin E


Bioorg Med Chem Lett 18: 414-7 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398680
PNG
(CHEMBL2178150)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cc1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3|
Show InChI InChI=1S/C24H20FN5OS/c1-29-22(31)20-12-30(19-7-5-18(25)6-8-19)14-24(20,28-23(29)27)21-10-17(13-32-21)16-4-2-3-15(9-16)11-26/h2-10,13,20H,12,14H2,1H3,(H2,27,28)/t20-,24-/m0/s1
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26n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50379912
PNG
(CHEMBL2012000)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cc(Cl)cc(Cl)c1 |c:3|
Show InChI InChI=1S/C19H17Cl2N3O/c1-24-17(25)19(13-5-6-13,23-18(24)22)14-4-2-3-11(7-14)12-8-15(20)10-16(21)9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,22,23)
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50271626
PNG
(CHEMBL509210 | N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxop...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1
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30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E


Bioorg Med Chem Lett 18: 3236-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.050
BindingDB Entry DOI: 10.7270/Q2PZ58MR
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50379881
PNG
(CHEMBL2012002)
Show SMILES CN1C(N)=NC(C2CC2)(C1=O)c1cccc(c1)-c1cccc(c1)C#N |c:3|
Show InChI InChI=1S/C20H18N4O/c1-24-18(25)20(16-8-9-16,23-19(24)22)17-7-3-6-15(11-17)14-5-2-4-13(10-14)12-21/h2-7,10-11,16H,8-9H2,1H3,(H2,22,23)
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102958
PNG
(US8541427, 29)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1c(F)cc(F)c(F)c1F |r,c:19|
Show InChI InChI=1S/C19H17F5N6O2/c1-7-12(22)15(32-3)27-18(26-7)30-5-8-16(31)29(2)17(25)28-19(8,6-30)11-9(20)4-10(21)13(23)14(11)24/h4,8H,5-6H2,1-3H3,(H2,25,28)/t8-,19-/m0/s1
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30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50271627
PNG
(CHEMBL507651 | N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoi...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
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32n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 3236-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.050
BindingDB Entry DOI: 10.7270/Q2PZ58MR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392838
PNG
(CHEMBL2151179)
Show SMILES CC#Cc1cncc(c1)-c1ccc(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:24|
Show InChI InChI=1S/C18H18N4OS/c1-4-5-12-8-13(11-20-10-12)14-6-7-15(24-14)18(2)9-16(23)22(3)17(19)21-18/h6-8,10-11H,9H2,1-3H3,(H2,19,21)/t18-/m0/s1
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33n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50372198
PNG
(CHEMBL270359)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1
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36n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.10.053
BindingDB Entry DOI: 10.7270/Q2P84CRH
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50372198
PNG
(CHEMBL270359)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1
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36n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human cathepsin D


Bioorg Med Chem Lett 18: 414-7 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM102941
PNG
(US8541427, 12)
Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1 |r,c:19|
Show InChI InChI=1S/C19H21FN6O2/c1-11-14(20)15(28-3)23-18(22-11)26-9-13-16(27)25(2)17(21)24-19(13,10-26)12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3,(H2,21,24)/t13-,19+/m0/s1
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36n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
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