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5 similar compounds to monomer 50271627

Compile data set for download or QSAR
Wt: 556.6
BDBM50271766
Wt: 620.7
BDBM50271626
Wt: 620.6
BDBM50271629
Wt: 514.5
BDBM50271702
Wt: 528.5
BDBM50271704

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50271766,50271626,50271629,50271702,50271704   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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))
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
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))
BDBM50271702
PNG
(CHEMBL485319 | N-((1S,2S)-1-((S)-1-benzyl-5-oxoimi...)
Show SMILES CCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O
Show InChI InChI=1S/C27H32F2N4O4/c1-2-8-32-15-19(12-23(32)34)26(36)31-22(11-18-9-20(28)13-21(29)10-18)25(35)24-27(37)33(16-30-24)14-17-6-4-3-5-7-17/h3-7,9-10,13,19,22,24-25,30,35H,2,8,11-12,14-16H2,1H3,(H,31,36)/t19?,22-,24-,25-/m0/s1
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n/an/a 905n/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))
BDBM50271702
PNG
(CHEMBL485319 | N-((1S,2S)-1-((S)-1-benzyl-5-oxoimi...)
Show SMILES CCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O
Show InChI InChI=1S/C27H32F2N4O4/c1-2-8-32-15-19(12-23(32)34)26(36)31-22(11-18-9-20(28)13-21(29)10-18)25(35)24-27(37)33(16-30-24)14-17-6-4-3-5-7-17/h3-7,9-10,13,19,22,24-25,30,35H,2,8,11-12,14-16H2,1H3,(H,31,36)/t19?,22-,24-,25-/m0/s1
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n/an/a 1.10E+4n/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))
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
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))
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
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))
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
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 1.20E+4n/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))
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
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 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
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))
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
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 700n/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))
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
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))
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
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))
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
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 2.15E+4n/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