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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'le' and Initial = 'tx'   
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
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
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
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
Cathepsin D


(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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47n/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))
BDBM50271628
PNG
(CHEMBL510659 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C35H40F2N4O5/c1-22-13-25(18-26(14-22)34(44)41-11-6-9-29(41)21-46-2)33(43)39-30(17-24-15-27(36)19-28(37)16-24)32(42)31-35(45)40(12-10-38-31)20-23-7-4-3-5-8-23/h3-5,7-8,13-16,18-19,29-32,38,42H,6,9-12,17,20-21H2,1-2H3,(H,39,43)/t29-,30+,31+,32+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271631
PNG
(CHEMBL511110 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cncc(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/C33H37F2N5O5/c1-45-20-27-8-5-10-40(27)32(43)24-15-23(17-36-18-24)31(42)38-28(14-22-12-25(34)16-26(35)13-22)30(41)29-33(44)39(11-9-37-29)19-21-6-3-2-4-7-21/h2-4,6-7,12-13,15-18,27-30,37,41H,5,8-11,14,19-20H2,1H3,(H,38,42)/t27-,28+,29+,30+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271629
PNG
(CHEMBL451950 | N-((1S,2S)-1-((S)-1-benzyl-5-oxoimi...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C34H38F2N4O5/c1-21-11-24(16-25(12-21)33(43)40-10-6-9-28(40)19-45-2)32(42)38-29(15-23-13-26(35)17-27(36)14-23)31(41)30-34(44)39(20-37-30)18-22-7-4-3-5-8-22/h3-5,7-8,11-14,16-17,28-31,37,41H,6,9-10,15,18-20H2,1-2H3,(H,38,42)/t28-,29+,30+,31+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271705
PNG
((4R)-N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-y...)
Show SMILES CCCCN1CC([C@@H](CC)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C31H40F2N4O4/c1-3-5-12-36-19-25(24(4-2)30(36)40)29(39)35-26(16-21-14-22(32)17-23(33)15-21)28(38)27-31(41)37(13-11-34-27)18-20-9-7-6-8-10-20/h6-10,14-15,17,24-28,34,38H,3-5,11-13,16,18-19H2,1-2H3,(H,35,39)/t24-,25?,26+,27+,28+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
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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n/an/a 3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens (Human))
BDBM50271630
PNG
(CHEMBL453413 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(OC)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/C35H40F2N4O6/c1-46-21-28-9-6-11-41(28)34(44)25-16-24(17-29(18-25)47-2)33(43)39-30(15-23-13-26(36)19-27(37)14-23)32(42)31-35(45)40(12-10-38-31)20-22-7-4-3-5-8-22/h3-5,7-8,13-14,16-19,28,30-32,38,42H,6,9-12,15,20-21H2,1-2H3,(H,39,43)/t28-,30+,31+,32+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
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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n/an/a 5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens (Human))
BDBM50271862
PNG
(CHEMBL445721 | N1-((1S,2S)-1-((S)-4-(2-methoxybenz...)
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(Cc2ccccc2OC)C1=O |r|
Show InChI InChI=1S/C36H44F2N4O5/c1-5-12-41(13-6-2)35(45)27-16-23(3)15-26(20-27)34(44)40-30(19-24-17-28(37)21-29(38)18-24)33(43)32-36(46)42(14-11-39-32)22-25-9-7-8-10-31(25)47-4/h7-10,15-18,20-21,30,32-33,39,43H,5-6,11-14,19,22H2,1-4H3,(H,40,44)/t30-,32-,33-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271703
PNG
(CHEMBL491071 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES CCCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C29H36F2N4O4/c1-2-3-10-34-18-21(15-25(34)36)28(38)33-24(14-20-12-22(30)16-23(31)13-20)27(37)26-29(39)35(11-9-32-26)17-19-7-5-4-6-8-19/h4-8,12-13,16,21,24,26-27,32,37H,2-3,9-11,14-15,17-18H2,1H3,(H,33,38)/t21?,24-,26-,27-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50227337
PNG
(CHEMBL257278 | N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-...)
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](CCN1)OCC |r|
Show InChI InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/t26-,27+,28-,29+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens (Human))
BDBM50271810
PNG
(CHEMBL491660 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES CCCN1CC(N(CC)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C29H37F2N5O4/c1-3-11-35-18-24(36(4-2)29(35)40)27(38)33-23(15-20-13-21(30)16-22(31)14-20)26(37)25-28(39)34(12-10-32-25)17-19-8-6-5-7-9-19/h5-9,13-14,16,23-26,32,37H,3-4,10-12,15,17-18H2,1-2H3,(H,33,38)/t23-,24?,25-,26-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271632
PNG
(CHEMBL490463 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES CCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C28H34F2N4O4/c1-2-9-33-17-20(14-24(33)35)27(37)32-23(13-19-11-21(29)15-22(30)12-19)26(36)25-28(38)34(10-8-31-25)16-18-6-4-3-5-7-18/h3-7,11-12,15,20,23,25-26,31,36H,2,8-10,13-14,16-17H2,1H3,(H,32,37)/t20?,23-,25-,26-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271861
PNG
(CHEMBL507571 | N1-((1S,2S)-1-((S)-4-(cyclopropylme...)
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(CC2CC2)C1=O |r|
Show InChI InChI=1S/C32H42F2N4O4/c1-4-9-37(10-5-2)31(41)24-13-20(3)12-23(17-24)30(40)36-27(16-22-14-25(33)18-26(34)15-22)29(39)28-32(42)38(11-8-35-28)19-21-6-7-21/h12-15,17-18,21,27-29,35,39H,4-11,16,19H2,1-3H3,(H,36,40)/t27-,28-,29-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271768
PNG
(CHEMBL491659 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES O[C@@H]([C@H](Cc1cc(F)cc(F)c1)NC(=O)C1CN(CC2CC2)C(=O)C1)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C29H34F2N4O4/c30-22-10-20(11-23(31)14-22)12-24(33-28(38)21-13-25(36)35(17-21)16-19-6-7-19)27(37)26-29(39)34(9-8-32-26)15-18-4-2-1-3-5-18/h1-5,10-11,14,19,21,24,26-27,32,37H,6-9,12-13,15-17H2,(H,33,38)/t21?,24-,26-,27-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271811
PNG
(CHEMBL508095 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES CCCN1CC(N(C(C)C)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C30H39F2N5O4/c1-4-11-36-18-25(37(19(2)3)30(36)41)28(39)34-24(15-21-13-22(31)16-23(32)14-21)27(38)26-29(40)35(12-10-33-26)17-20-8-6-5-7-9-20/h5-9,13-14,16,19,24-27,33,38H,4,10-12,15,17-18H2,1-3H3,(H,34,39)/t24-,25?,26-,27-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271860
PNG
(CHEMBL507330 | N1-((1S,2S)-3-(3,5-difluorophenyl)-...)
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(CC(C)C)C1=O |r|
Show InChI InChI=1S/C32H44F2N4O4/c1-6-9-37(10-7-2)31(41)24-13-21(5)12-23(17-24)30(40)36-27(16-22-14-25(33)18-26(34)15-22)29(39)28-32(42)38(11-8-35-28)19-20(3)4/h12-15,17-18,20,27-29,35,39H,6-11,16,19H2,1-5H3,(H,36,40)/t27-,28-,29-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271770
PNG
(CHEMBL521794 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES COCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C28H34F2N4O5/c1-39-10-9-33-17-20(14-24(33)35)27(37)32-23(13-19-11-21(29)15-22(30)12-19)26(36)25-28(38)34(8-7-31-25)16-18-5-3-2-4-6-18/h2-6,11-12,15,20,23,25-26,31,36H,7-10,13-14,16-17H2,1H3,(H,32,37)/t20?,23-,25-,26-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50227345
PNG
(CHEMBL255194 | N'-[(1S,2R)-2-[(2R,4S)-4-benzylpipe...)
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](Cc2ccccc2)CCN1 |r|
Show InChI InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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


(Homo sapiens (Human))
BDBM50271767
PNG
((4R)-4-benzyl-N-((1S,2S)-1-((S)-4-benzyl-3-oxopipe...)
Show SMILES CCCCN1CC([C@@H](Cc2ccccc2)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C36H42F2N4O4/c1-2-3-15-41-23-30(29(35(41)45)19-24-10-6-4-7-11-24)34(44)40-31(20-26-17-27(37)21-28(38)18-26)33(43)32-36(46)42(16-14-39-32)22-25-12-8-5-9-13-25/h4-13,17-18,21,29-33,39,43H,2-3,14-16,19-20,22-23H2,1H3,(H,40,44)/t29-,30?,31+,32+,33+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271863
PNG
(CHEMBL455237 | N1-((1S,2S)-1-((R)-4-(2-cyanobenzyl...)
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]1CN(Cc2ccccc2C#N)CCN1 |r|
Show InChI InChI=1S/C36H43F2N5O3/c1-4-11-43(12-5-2)36(46)29-15-24(3)14-28(19-29)35(45)41-32(18-25-16-30(37)20-31(38)17-25)34(44)33-23-42(13-10-40-33)22-27-9-7-6-8-26(27)21-39/h6-9,14-17,19-20,32-34,40,44H,4-5,10-13,18,22-23H2,1-3H3,(H,41,45)/t32-,33+,34-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271812
PNG
(CHEMBL502121 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES CCCN1CC(CN(CCC)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C31H41F2N5O4/c1-3-11-37-19-23(20-38(12-4-2)31(37)42)29(40)35-26(16-22-14-24(32)17-25(33)15-22)28(39)27-30(41)36(13-10-34-27)18-21-8-6-5-7-9-21/h5-9,14-15,17,23,26-28,34,39H,3-4,10-13,16,18-20H2,1-2H3,(H,35,40)/t26-,27-,28-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271769
PNG
(1-benzyl-N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin...)
Show SMILES O[C@@H]([C@H](Cc1cc(F)cc(F)c1)NC(=O)C1CN(Cc2ccccc2)C(=O)C1)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H34F2N4O4/c33-25-13-23(14-26(34)17-25)15-27(30(40)29-32(42)37(12-11-35-29)18-21-7-3-1-4-8-21)36-31(41)24-16-28(39)38(20-24)19-22-9-5-2-6-10-22/h1-10,13-14,17,24,27,29-30,35,40H,11-12,15-16,18-20H2,(H,36,41)/t24?,27-,29-,30-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
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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n/an/a 22n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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))
BDBM50271864
PNG
(CHEMBL476216 | N1-((1S,2S)-1-((R)-4-(2-chlorobenzy...)
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]1CN(Cc2ccccc2Cl)CCN1 |r|
Show InChI InChI=1S/C35H43ClF2N4O3/c1-4-11-42(12-5-2)35(45)27-15-23(3)14-26(19-27)34(44)40-31(18-24-16-28(37)20-29(38)17-24)33(43)32-22-41(13-10-39-32)21-25-8-6-7-9-30(25)36/h6-9,14-17,19-20,31-33,39,43H,4-5,10-13,18,21-22H2,1-3H3,(H,40,44)/t31-,32+,33-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271859
PNG
(CHEMBL451218 | N1-((1S,2S)-3-(3,5-difluorophenyl)-...)
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(CCC)C1=O |r|
Show InChI InChI=1S/C31H42F2N4O4/c1-5-9-36(10-6-2)30(40)23-14-20(4)13-22(18-23)29(39)35-26(17-21-15-24(32)19-25(33)16-21)28(38)27-31(41)37(11-7-3)12-8-34-27/h13-16,18-19,26-28,34,38H,5-12,17H2,1-4H3,(H,35,39)/t26-,27-,28-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
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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n/an/a 51n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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))
BDBM50271630
PNG
(CHEMBL453413 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(OC)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/C35H40F2N4O6/c1-46-21-28-9-6-11-41(28)34(44)25-16-24(17-29(18-25)47-2)33(43)39-30(15-23-13-26(36)19-27(37)14-23)32(42)31-35(45)40(12-10-38-31)20-22-7-4-3-5-8-22/h3-5,7-8,13-14,16-19,28,30-32,38,42H,6,9-12,15,20-21H2,1-2H3,(H,39,43)/t28-,30+,31+,32+/m1/s1
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n/an/a 57n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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))
BDBM50271628
PNG
(CHEMBL510659 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C35H40F2N4O5/c1-22-13-25(18-26(14-22)34(44)41-11-6-9-29(41)21-46-2)33(43)39-30(17-24-15-27(36)19-28(37)16-24)32(42)31-35(45)40(12-10-38-31)20-23-7-4-3-5-8-23/h3-5,7-8,13-16,18-19,29-32,38,42H,6,9-12,17,20-21H2,1-2H3,(H,39,43)/t29-,30+,31+,32+/m1/s1
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n/an/a 75n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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))
BDBM50271766
PNG
((4R)-N-((1S,2S)-1-((S)-1-benzyl-5-oxoimidazolidin-...)
Show SMILES CCCCN1CC([C@@H](CC)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C30H38F2N4O4/c1-3-5-11-35-17-24(23(4-2)29(35)39)28(38)34-25(14-20-12-21(31)15-22(32)13-20)27(37)26-30(40)36(18-33-26)16-19-9-7-6-8-10-19/h6-10,12-13,15,23-27,33,37H,3-5,11,14,16-18H2,1-2H3,(H,34,38)/t23-,24?,25+,26+,27+/m1/s1
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n/an/a 88n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50227337
PNG
(CHEMBL257278 | N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-...)
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](CCN1)OCC |r|
Show InChI InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/t26-,27+,28-,29+/m0/s1
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n/an/a 106n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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


(Homo sapiens (Human))
BDBM50227347
PNG
(CHEMBL270153 | N1-((1R,2S)-3-(3,5-difluorophenyl)-...)
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]1CCCCN1 |r|
Show InChI InChI=1S/C29H39F2N3O3/c1-4-10-34(11-5-2)29(37)22-13-19(3)12-21(17-22)28(36)33-26(27(35)25-8-6-7-9-32-25)16-20-14-23(30)18-24(31)15-20/h12-15,17-18,25-27,32,35H,4-11,16H2,1-3H3,(H,33,36)/t25-,26+,27-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271704
PNG
(CHEMBL491265 | N-((1S,2S)-1-((S)-1-benzyl-5-oxoimi...)
Show SMILES CCCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C28H34F2N4O4/c1-2-3-9-33-16-20(13-24(33)35)27(37)32-23(12-19-10-21(29)14-22(30)11-19)26(36)25-28(38)34(17-31-25)15-18-7-5-4-6-8-18/h4-8,10-11,14,20,23,25-26,31,36H,2-3,9,12-13,15-17H2,1H3,(H,32,37)/t20?,23-,25-,26-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271631
PNG
(CHEMBL511110 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cncc(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/C33H37F2N5O5/c1-45-20-27-8-5-10-40(27)32(43)24-15-23(17-36-18-24)31(42)38-28(14-22-12-25(34)16-26(35)13-22)30(41)29-33(44)39(11-9-37-29)19-21-6-3-2-4-7-21/h2-4,6-7,12-13,15-18,27-30,37,41H,5,8-11,14,19-20H2,1H3,(H,38,42)/t27-,28+,29+,30+/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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))
BDBM50271858
PNG
(CHEMBL521912 | N1-((1S,2S)-3-(3,5-difluorophenyl)-...)
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(CC)C1=O |r|
Show InChI InChI=1S/C30H40F2N4O4/c1-5-9-36(10-6-2)29(39)22-13-19(4)12-21(17-22)28(38)34-25(16-20-14-23(31)18-24(32)15-20)27(37)26-30(40)35(7-3)11-8-33-26/h12-15,17-18,25-27,33,37H,5-11,16H2,1-4H3,(H,34,38)/t25-,26-,27-/m0/s1
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n/an/a 175n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271703
PNG
(CHEMBL491071 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES CCCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C29H36F2N4O4/c1-2-3-10-34-18-21(15-25(34)36)28(38)33-24(14-20-12-22(30)16-23(31)13-20)27(37)26-29(39)35(11-9-32-26)17-19-7-5-4-6-8-19/h4-8,12-13,16,21,24,26-27,32,37H,2-3,9-11,14-15,17-18H2,1H3,(H,33,38)/t21?,24-,26-,27-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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))
BDBM50271814
PNG
(CHEMBL522924 | N1-((1S,2S)-3-(3,5-difluorophenyl)-...)
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(C)C1=O |r|
Show InChI InChI=1S/C29H38F2N4O4/c1-5-8-35(9-6-2)28(38)21-12-18(3)11-20(16-21)27(37)33-24(15-19-13-22(30)17-23(31)14-19)26(36)25-29(39)34(4)10-7-32-25/h11-14,16-17,24-26,32,36H,5-10,15H2,1-4H3,(H,33,37)/t24-,25-,26-/m0/s1
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n/an/a 235n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271705
PNG
((4R)-N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-y...)
Show SMILES CCCCN1CC([C@@H](CC)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C31H40F2N4O4/c1-3-5-12-36-19-25(24(4-2)30(36)40)29(39)35-26(16-21-14-22(32)17-23(33)15-21)28(38)27-31(41)37(13-11-34-27)18-20-9-7-6-8-10-20/h6-10,14-15,17,24-28,34,38H,3-5,11-13,16,18-19H2,1-2H3,(H,35,39)/t24-,25?,26+,27+,28+/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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))
BDBM50227347
PNG
(CHEMBL270153 | N1-((1R,2S)-3-(3,5-difluorophenyl)-...)
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]1CCCCN1 |r|
Show InChI InChI=1S/C29H39F2N3O3/c1-4-10-34(11-5-2)29(37)22-13-19(3)12-21(17-22)28(36)33-26(27(35)25-8-6-7-9-32-25)16-20-14-23(30)18-24(31)15-20/h12-15,17-18,25-27,32,35H,4-11,16H2,1-3H3,(H,33,36)/t25-,26+,27-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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))
BDBM50271813
PNG
(CHEMBL489052 | N1-((1S,2S)-3-(3,5-difluorophenyl)-...)
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]1NCCNC1=O |r|
Show InChI InChI=1S/C28H36F2N4O4/c1-4-8-34(9-5-2)28(38)20-11-17(3)10-19(15-20)26(36)33-23(14-18-12-21(29)16-22(30)13-18)25(35)24-27(37)32-7-6-31-24/h10-13,15-16,23-25,31,35H,4-9,14H2,1-3H3,(H,32,37)(H,33,36)/t23-,24-,25-/m0/s1
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n/an/a 264n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
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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n/an/a 300n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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


(Homo sapiens (Human))
BDBM50271865
PNG
(CHEMBL510737 | N1-((1S,2S)-3-(3,5-difluorophenyl)-...)
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]1CN(CCN1)c1ccccc1 |r|
Show InChI InChI=1S/C34H42F2N4O3/c1-4-12-39(13-5-2)34(43)26-16-23(3)15-25(20-26)33(42)38-30(19-24-17-27(35)21-28(36)18-24)32(41)31-22-40(14-11-37-31)29-9-7-6-8-10-29/h6-10,15-18,20-21,30-32,37,41H,4-5,11-14,19,22H2,1-3H3,(H,38,42)/t30-,31+,32-/m0/s1
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n/an/a 345n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


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))
BDBM50271632
PNG
(CHEMBL490463 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES CCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C28H34F2N4O4/c1-2-9-33-17-20(14-24(33)35)27(37)32-23(13-19-11-21(29)15-22(30)12-19)26(36)25-28(38)34(10-8-31-25)16-18-6-4-3-5-7-18/h3-7,11-12,15,20,23,25-26,31,36H,2,8-10,13-14,16-17H2,1H3,(H,32,37)/t20?,23-,25-,26-/m0/s1
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n/an/a 510n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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))
BDBM50227345
PNG
(CHEMBL255194 | N'-[(1S,2R)-2-[(2R,4S)-4-benzylpipe...)
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](Cc2ccccc2)CCN1 |r|
Show InChI InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1
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KEGG

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n/an/a 522n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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


(Homo sapiens (Human))
BDBM50271768
PNG
(CHEMBL491659 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES O[C@@H]([C@H](Cc1cc(F)cc(F)c1)NC(=O)C1CN(CC2CC2)C(=O)C1)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C29H34F2N4O4/c30-22-10-20(11-23(31)14-22)12-24(33-28(38)21-13-25(36)35(17-21)16-19-6-7-19)27(37)26-29(39)34(9-8-32-26)15-18-4-2-1-3-5-18/h1-5,10-11,14,19,21,24,26-27,32,37H,6-9,12-13,15-17H2,(H,33,38)/t21?,24-,26-,27-/m0/s1
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n/an/a 530n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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))
BDBM50271862
PNG
(CHEMBL445721 | N1-((1S,2S)-1-((S)-4-(2-methoxybenz...)
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(Cc2ccccc2OC)C1=O |r|
Show InChI InChI=1S/C36H44F2N4O5/c1-5-12-41(13-6-2)35(45)27-16-23(3)15-26(20-27)34(44)40-30(19-24-17-28(37)21-29(38)18-24)33(43)32-36(46)42(14-11-39-32)22-25-9-7-8-10-31(25)47-4/h7-10,15-18,20-21,30,32-33,39,43H,5-6,11-14,19,22H2,1-4H3,(H,40,44)/t30-,32-,33-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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n/an/a 550n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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))
BDBM50271810
PNG
(CHEMBL491660 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...)
Show SMILES CCCN1CC(N(CC)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C29H37F2N5O4/c1-3-11-35-18-24(36(4-2)29(35)40)27(38)33-23(15-20-13-21(30)16-22(31)14-20)26(37)25-28(39)34(12-10-32-25)17-19-8-6-5-7-9-19/h5-9,13-14,16,23-26,32,37H,3-4,10-12,15,17-18H2,1-2H3,(H,33,38)/t23-,24?,25-,26-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 620n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


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
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