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Compile Data Set for Download or QSAR

Found 90 hits Enz. Inhib. hit(s) with all data for entry = 50022114   
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 2


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



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231676
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(1-(3-methox...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1(CCCCC1)c1cccc(OC)c1)N1CCCC1=O
Show InChI InChI=1S/C36H46N4O4/c1-3-37-29-21-27(22-30(24-29)40-19-11-16-34(40)42)35(43)39-32(20-26-12-6-4-7-13-26)33(41)25-38-36(17-8-5-9-18-36)28-14-10-15-31(23-28)44-2/h4,6-7,10,12-15,21-24,32-33,37-38,41H,3,5,8-9,11,16-20,25H2,1-2H3,(H,39,43)/t32-,33+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231685
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H39F3N4O3/c1-4-37-26-17-23(18-27(20-26)40-15-9-14-30(40)42)31(43)39-28(16-22-10-6-5-7-11-22)29(41)21-38-32(2,3)24-12-8-13-25(19-24)33(34,35)36/h5-8,10-13,17-20,28-29,37-38,41H,4,9,14-16,21H2,1-3H3,(H,39,43)/t28-,29+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231694
PNG
(CHEMBL402348 | N-((2S,3R)-4-(3-(trifluoromethoxy)b...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O4/c1-2-36-24-16-23(17-25(18-24)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-26(14-22)42-31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231688
PNG
(CHEMBL252458 | N-((2S,3R)-4-(2,6-dimethylheptan-2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231698
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(6-methylhep...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O3/c1-5-32-26-18-25(19-27(20-26)35-16-10-15-30(35)37)31(38)34-28(17-24-13-7-6-8-14-24)29(36)21-33-23(4)12-9-11-22(2)3/h6-8,13-14,18-20,22-23,28-29,32-33,36H,5,9-12,15-17,21H2,1-4H3,(H,34,38)/t23?,28-,29+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231680
PNG
(CHEMBL252656 | N-((2S,3R)-4-(3-methoxybenzylamino)...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O4/c1-3-33-25-17-24(18-26(19-25)35-14-8-13-30(35)37)31(38)34-28(16-22-9-5-4-6-10-22)29(36)21-32-20-23-11-7-12-27(15-23)39-2/h4-7,9-12,15,17-19,28-29,32-33,36H,3,8,13-14,16,20-21H2,1-2H3,(H,34,38)/t28-,29+/m0/s1
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n/an/a 43n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231689
PNG
(CHEMBL253719 | N-((2S,3R)-4-(3-chlorobenzylamino)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(Cl)c1)N1CCCC1=O
Show InChI InChI=1S/C30H35ClN4O3/c1-2-33-25-16-23(17-26(18-25)35-13-7-12-29(35)37)30(38)34-27(15-21-8-4-3-5-9-21)28(36)20-32-19-22-10-6-11-24(31)14-22/h3-6,8-11,14,16-18,27-28,32-33,36H,2,7,12-13,15,19-20H2,1H3,(H,34,38)/t27-,28+/m0/s1
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n/an/a 83n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231686
PNG
(CHEMBL403820 | N-((2S,3R)-4-(3,5-dimethoxybenzylam...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cc(OC)cc(OC)c1)N1CCCC1=O
Show InChI InChI=1S/C32H40N4O5/c1-4-34-25-16-24(17-26(18-25)36-12-8-11-31(36)38)32(39)35-29(15-22-9-6-5-7-10-22)30(37)21-33-20-23-13-27(40-2)19-28(14-23)41-3/h5-7,9-10,13-14,16-19,29-30,33-34,37H,4,8,11-12,15,20-21H2,1-3H3,(H,35,39)/t29-,30+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231690
PNG
(CHEMBL253060 | N-((2S,3R)-4-((S)-2,3-dihydro-1H-in...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CCc2ccccc12)N1CCCC1=O
Show InChI InChI=1S/C32H38N4O3/c1-2-33-25-18-24(19-26(20-25)36-16-8-13-31(36)38)32(39)35-29(17-22-9-4-3-5-10-22)30(37)21-34-28-15-14-23-11-6-7-12-27(23)28/h3-7,9-12,18-20,28-30,33-34,37H,2,8,13-17,21H2,1H3,(H,35,39)/t28-,29-,30+/m0/s1
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n/an/a 160n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
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n/an/a 180n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 40 production by cell based assay


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231678
PNG
(CHEMBL252057 | N-((2S,3R)-4-(cyclohexylamino)-3-hy...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1
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n/an/a 180n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 42 production by cell based assay


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231688
PNG
(CHEMBL252458 | N-((2S,3R)-4-(2,6-dimethylheptan-2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1
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n/an/a 210n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 42 production by cell based assay


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231688
PNG
(CHEMBL252458 | N-((2S,3R)-4-(2,6-dimethylheptan-2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1
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n/an/a 230n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 40 production by cell based assay


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231673
PNG
(CHEMBL402171 | N-((2S,3R)-4-((1-ethyl-1H-pyrazol-4...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cnn(CC)c1)N1CCCC1=O
Show InChI InChI=1S/C29H38N6O3/c1-3-31-24-14-23(15-25(16-24)35-12-8-11-28(35)37)29(38)33-26(13-21-9-6-5-7-10-21)27(36)19-30-17-22-18-32-34(4-2)20-22/h5-7,9-10,14-16,18,20,26-27,30-31,36H,3-4,8,11-13,17,19H2,1-2H3,(H,33,38)/t26-,27+/m0/s1
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n/an/a 230n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231684
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(5-methylhex...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C30H44N4O3/c1-4-32-25-18-24(19-26(20-25)34-16-10-14-29(34)36)30(37)33-27(17-23-12-6-5-7-13-23)28(35)21-31-15-9-8-11-22(2)3/h5-7,12-13,18-20,22,27-28,31-32,35H,4,8-11,14-17,21H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 305n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
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n/an/a 310n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 40 production by cell based assay


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231677
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-((6-methoxyp...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)n1)N1CCCC1=O
Show InChI InChI=1S/C30H37N5O4/c1-3-32-24-16-22(17-25(18-24)35-14-8-13-29(35)37)30(38)34-26(15-21-9-5-4-6-10-21)27(36)20-31-19-23-11-7-12-28(33-23)39-2/h4-7,9-12,16-18,26-27,31-32,36H,3,8,13-15,19-20H2,1-2H3,(H,34,38)/t26-,27+/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
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n/an/a 360n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 42 production by cell based assay


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231676
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(1-(3-methox...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1(CCCCC1)c1cccc(OC)c1)N1CCCC1=O
Show InChI InChI=1S/C36H46N4O4/c1-3-37-29-21-27(22-30(24-29)40-19-11-16-34(40)42)35(43)39-32(20-26-12-6-4-7-13-26)33(41)25-38-36(17-8-5-9-18-36)28-14-10-15-31(23-28)44-2/h4,6-7,10,12-15,21-24,32-33,37-38,41H,3,5,8-9,11,16-20,25H2,1-2H3,(H,39,43)/t32-,33+/m0/s1
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n/an/a 370n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231676
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(1-(3-methox...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1(CCCCC1)c1cccc(OC)c1)N1CCCC1=O
Show InChI InChI=1S/C36H46N4O4/c1-3-37-29-21-27(22-30(24-29)40-19-11-16-34(40)42)35(43)39-32(20-26-12-6-4-7-13-26)33(41)25-38-36(17-8-5-9-18-36)28-14-10-15-31(23-28)44-2/h4,6-7,10,12-15,21-24,32-33,37-38,41H,3,5,8-9,11,16-20,25H2,1-2H3,(H,39,43)/t32-,33+/m0/s1
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n/an/a 380n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231687
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(2-methylhep...)
Show SMILES CCCCCC(C)(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(c1)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O3/c1-5-7-11-16-31(3,4)33-22-28(36)27(18-23-13-9-8-10-14-23)34-30(38)24-19-25(32-6-2)21-26(20-24)35-17-12-15-29(35)37/h8-10,13-14,19-21,27-28,32-33,36H,5-7,11-12,15-18,22H2,1-4H3,(H,34,38)/t27-,28+/m0/s1
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n/an/a 550n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231697
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(phenethylam...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O3/c1-2-33-26-19-25(20-27(21-26)35-17-9-14-30(35)37)31(38)34-28(18-24-12-7-4-8-13-24)29(36)22-32-16-15-23-10-5-3-6-11-23/h3-8,10-13,19-21,28-29,32-33,36H,2,9,14-18,22H2,1H3,(H,34,38)/t28-,29+/m0/s1
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n/an/a 600n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231685
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H39F3N4O3/c1-4-37-26-17-23(18-27(20-26)40-15-9-14-30(40)42)31(43)39-28(16-22-10-6-5-7-11-22)29(41)21-38-32(2,3)24-12-8-13-25(19-24)33(34,35)36/h5-8,10-13,17-20,28-29,37-38,41H,4,9,14-16,21H2,1-3H3,(H,39,43)/t28-,29+/m0/s1
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n/an/a 600n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231679
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(te...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCSCC1)N1CCCC1=O
Show InChI InChI=1S/C28H38N4O3S/c1-2-29-23-16-21(17-24(18-23)32-12-6-9-27(32)34)28(35)31-25(15-20-7-4-3-5-8-20)26(33)19-30-22-10-13-36-14-11-22/h3-5,7-8,16-18,22,25-26,29-30,33H,2,6,9-15,19H2,1H3,(H,31,35)/t25-,26+/m0/s1
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n/an/a 650n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231699
PNG
(CHEMBL252860 | N-((2S,3R)-4-(benzylamino)-3-hydrox...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C30H36N4O3/c1-2-32-25-17-24(18-26(19-25)34-15-9-14-29(34)36)30(37)33-27(16-22-10-5-3-6-11-22)28(35)21-31-20-23-12-7-4-8-13-23/h3-8,10-13,17-19,27-28,31-32,35H,2,9,14-16,20-21H2,1H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 760n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231678
PNG
(CHEMBL252057 | N-((2S,3R)-4-(cyclohexylamino)-3-hy...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1
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n/an/a 780n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231683
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(1-isobutoxy...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)COCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O4/c1-6-32-25-16-24(17-26(18-25)35-14-10-13-29(35)37)30(38)34-27(15-23-11-8-7-9-12-23)28(36)19-33-31(4,5)21-39-20-22(2)3/h7-9,11-12,16-18,22,27-28,32-33,36H,6,10,13-15,19-21H2,1-5H3,(H,34,38)/t27-,28+/m0/s1
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n/an/a 790n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231685
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H39F3N4O3/c1-4-37-26-17-23(18-27(20-26)40-15-9-14-30(40)42)31(43)39-28(16-22-10-6-5-7-11-22)29(41)21-38-32(2,3)24-12-8-13-25(19-24)33(34,35)36/h5-8,10-13,17-20,28-29,37-38,41H,4,9,14-16,21H2,1-3H3,(H,39,43)/t28-,29+/m0/s1
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n/an/a 930n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231684
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(5-methylhex...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C30H44N4O3/c1-4-32-25-18-24(19-26(20-25)34-16-10-14-29(34)36)30(37)33-27(17-23-12-6-5-7-13-23)28(35)21-31-15-9-8-11-22(2)3/h5-7,12-13,18-20,22,27-28,31-32,35H,4,8-11,14-17,21H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231698
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(6-methylhep...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O3/c1-5-32-26-18-25(19-27(20-26)35-16-10-15-30(35)37)31(38)34-28(17-24-13-7-6-8-14-24)29(36)21-33-23(4)12-9-11-22(2)3/h6-8,13-14,18-20,22-23,28-29,32-33,36H,5,9-12,15-17,21H2,1-4H3,(H,34,38)/t23?,28-,29+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231674
PNG
(CHEMBL430400 | N-((2S,3R)-4-(cycloheptylamino)-3-h...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCCC1)N1CCCC1=O
Show InChI InChI=1S/C30H42N4O3/c1-2-31-25-18-23(19-26(20-25)34-16-10-15-29(34)36)30(37)33-27(17-22-11-6-5-7-12-22)28(35)21-32-24-13-8-3-4-9-14-24/h5-7,11-12,18-20,24,27-28,31-32,35H,2-4,8-10,13-17,21H2,1H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 1.12E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231693
PNG
(CHEMBL429668 | N-((2S,3R)-4-(2-methoxybenzylamino)...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1OC)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O4/c1-3-33-25-17-24(18-26(19-25)35-15-9-14-30(35)37)31(38)34-27(16-22-10-5-4-6-11-22)28(36)21-32-20-23-12-7-8-13-29(23)39-2/h4-8,10-13,17-19,27-28,32-33,36H,3,9,14-16,20-21H2,1-2H3,(H,34,38)/t27-,28+/m0/s1
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n/an/a 1.35E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231679
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(te...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCSCC1)N1CCCC1=O
Show InChI InChI=1S/C28H38N4O3S/c1-2-29-23-16-21(17-24(18-23)32-12-6-9-27(32)34)28(35)31-25(15-20-7-4-3-5-8-20)26(33)19-30-22-10-13-36-14-11-22/h3-5,7-8,16-18,22,25-26,29-30,33H,2,6,9-15,19H2,1H3,(H,31,35)/t25-,26+/m0/s1
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n/an/a 1.55E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231681
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(ph...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C29H34N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3-8,10-13,17-19,26-27,30-31,34H,2,9,14-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231697
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(phenethylam...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O3/c1-2-33-26-19-25(20-27(21-26)35-17-9-14-30(35)37)31(38)34-28(18-24-12-7-4-8-13-24)29(36)22-32-16-15-23-10-5-3-6-11-23/h3-8,10-13,19-21,28-29,32-33,36H,2,9,14-18,22H2,1H3,(H,34,38)/t28-,29+/m0/s1
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n/an/a 1.78E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
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n/an/a 1.81E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231694
PNG
(CHEMBL402348 | N-((2S,3R)-4-(3-(trifluoromethoxy)b...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O4/c1-2-36-24-16-23(17-25(18-24)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-26(14-22)42-31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231695
PNG
(CHEMBL404500 | N-((2S,3R)-4-(4-methoxybenzylamino)...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc(OC)cc1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O4/c1-3-33-25-17-24(18-26(19-25)35-15-7-10-30(35)37)31(38)34-28(16-22-8-5-4-6-9-22)29(36)21-32-20-23-11-13-27(39-2)14-12-23/h4-6,8-9,11-14,17-19,28-29,32-33,36H,3,7,10,15-16,20-21H2,1-2H3,(H,34,38)/t28-,29+/m0/s1
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n/an/a 2.09E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231674
PNG
(CHEMBL430400 | N-((2S,3R)-4-(cycloheptylamino)-3-h...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCCC1)N1CCCC1=O
Show InChI InChI=1S/C30H42N4O3/c1-2-31-25-18-23(19-26(20-25)34-16-10-15-29(34)36)30(37)33-27(17-22-11-6-5-7-12-22)28(35)21-32-24-13-8-3-4-9-14-24/h5-7,11-12,18-20,24,27-28,31-32,35H,2-4,8-10,13-17,21H2,1H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231675
PNG
(CHEMBL402122 | N-((2S,3R)-4-(cyclopentylamino)-3-h...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCC1)N1CCCC1=O
Show InChI InChI=1S/C28H38N4O3/c1-2-29-23-16-21(17-24(18-23)32-14-8-13-27(32)34)28(35)31-25(15-20-9-4-3-5-10-20)26(33)19-30-22-11-6-7-12-22/h3-5,9-10,16-18,22,25-26,29-30,33H,2,6-8,11-15,19H2,1H3,(H,31,35)/t25-,26+/m0/s1
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n/an/a 2.45E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231688
PNG
(CHEMBL252458 | N-((2S,3R)-4-(2,6-dimethylheptan-2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1
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n/an/a 2.51E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231698
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(6-methylhep...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O3/c1-5-32-26-18-25(19-27(20-26)35-16-10-15-30(35)37)31(38)34-28(17-24-13-7-6-8-14-24)29(36)21-33-23(4)12-9-11-22(2)3/h6-8,13-14,18-20,22-23,28-29,32-33,36H,5,9-12,15-17,21H2,1-4H3,(H,34,38)/t23?,28-,29+/m0/s1
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n/an/a 3.09E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231697
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(phenethylam...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O3/c1-2-33-26-19-25(20-27(21-26)35-17-9-14-30(35)37)31(38)34-28(18-24-12-7-4-8-13-24)29(36)22-32-16-15-23-10-5-3-6-11-23/h3-8,10-13,19-21,28-29,32-33,36H,2,9,14-18,22H2,1H3,(H,34,38)/t28-,29+/m0/s1
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n/an/a 3.39E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231694
PNG
(CHEMBL402348 | N-((2S,3R)-4-(3-(trifluoromethoxy)b...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC(F)(F)F)c1)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O4/c1-2-36-24-16-23(17-25(18-24)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-26(14-22)42-31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
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n/an/a 3.55E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231684
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(5-methylhex...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C30H44N4O3/c1-4-32-25-18-24(19-26(20-25)34-16-10-14-29(34)36)30(37)33-27(17-23-12-6-5-7-13-23)28(35)21-31-15-9-8-11-22(2)3/h5-7,12-13,18-20,22,27-28,31-32,35H,4,8-11,14-17,21H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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PubMed
n/an/a 3.61E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
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