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Compile Data Set for Download or QSAR

Found 54 hits with Last Name = 'wang' and Initial = 'ly'   
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))
BDBM50372198
PNG
(CHEMBL270359)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human cathepsin E


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


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


(Homo sapiens (Human))
BDBM50372181
PNG
(CHEMBL403727)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 |r|
Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
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24n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human cathepsin E


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


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


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



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human cathepsin D


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


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


(Homo sapiens (Human))
BDBM50372181
PNG
(CHEMBL403727)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 |r|
Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
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291n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human cathepsin D


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


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4B


(Homo sapiens (Human))
BDBM50047962
PNG
(CHEMBL1966136)
Show SMILES [O-][N+](=O)c1cc(c(\C=C\c2ccc(Cl)c(Cl)c2)cc1\C=C\c1ccc(Cl)c(Cl)c1)[N+]([O-])=O
Show InChI InChI=1S/C22H12Cl4N2O4/c23-17-7-3-13(9-19(17)25)1-5-15-11-16(22(28(31)32)12-21(15)27(29)30)6-2-14-4-8-18(24)20(26)10-14/h1-12H/b5-1+,6-2+
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3.00E+3n/an/an/an/an/an/an/an/a



National Tsing-Hua University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human KDM4B (1 to 348 aa) expressed in Escherichia coli using H3K9me3 peptide as substrate after 30 mins by dou...


J Med Chem 57: 5975-85 (2014)


Article DOI: 10.1021/jm500249n
BindingDB Entry DOI: 10.7270/Q2QC0557
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A (KDM4A)


(Homo sapiens (Human))
BDBM50047962
PNG
(CHEMBL1966136)
Show SMILES [O-][N+](=O)c1cc(c(\C=C\c2ccc(Cl)c(Cl)c2)cc1\C=C\c1ccc(Cl)c(Cl)c1)[N+]([O-])=O
Show InChI InChI=1S/C22H12Cl4N2O4/c23-17-7-3-13(9-19(17)25)1-5-15-11-16(22(28(31)32)12-21(15)27(29)30)6-2-14-4-8-18(24)20(26)10-14/h1-12H/b5-1+,6-2+
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5.50E+3n/an/an/an/an/an/an/an/a



National Tsing-Hua University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human KDM4A (1 to 347 aa) expressed in Escherichia coli using H3K9me3 peptide as substrate after 30 mins by dou...


J Med Chem 57: 5975-85 (2014)


Article DOI: 10.1021/jm500249n
BindingDB Entry DOI: 10.7270/Q2QC0557
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50372181
PNG
(CHEMBL403727)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 |r|
Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50372186
PNG
(CHEMBL257645)
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)OCCOC
Show InChI InChI=1S/C32H45F2N3O5/c1-5-9-37(10-6-2)32(40)24-14-21(3)13-23(18-24)31(39)36-29(17-22-15-25(33)19-26(34)16-22)30(38)28-20-27(7-8-35-28)42-12-11-41-4/h13-16,18-19,27-30,35,38H,5-12,17,20H2,1-4H3,(H,36,39)/t27-,28+,29-,30+/m0/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 human BACE1


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


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


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



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50372187
PNG
(CHEMBL404078)
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)OCC1CC1
Show InChI InChI=1S/C33H45F2N3O4/c1-4-10-38(11-5-2)33(41)25-13-21(3)12-24(17-25)32(40)37-30(16-23-14-26(34)18-27(35)15-23)31(39)29-19-28(8-9-36-29)42-20-22-6-7-22/h12-15,17-18,22,28-31,36,39H,4-11,16,19-20H2,1-3H3,(H,37,40)/t28-,29+,30-,31+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372189
PNG
(CHEMBL399979)
Show SMILES CCCCO[C@H]1CCN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(c1)C(=O)N(CCC)CCC
Show InChI InChI=1S/C33H47F2N3O4/c1-5-8-13-42-28-9-10-36-29(21-28)31(39)30(18-23-16-26(34)20-27(35)17-23)37-32(40)24-14-22(4)15-25(19-24)33(41)38(11-6-2)12-7-3/h14-17,19-20,28-31,36,39H,5-13,18,21H2,1-4H3,(H,37,40)/t28-,29+,30-,31+/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 human BACE1


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


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


(Homo sapiens (Human))
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 8n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50372184
PNG
(CHEMBL402276)
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)OCC1CCCCC1
Show InChI InChI=1S/C36H51F2N3O4/c1-4-13-41(14-5-2)36(44)28-16-24(3)15-27(20-28)35(43)40-33(19-26-17-29(37)21-30(38)18-26)34(42)32-22-31(11-12-39-32)45-23-25-9-7-6-8-10-25/h15-18,20-21,25,31-34,39,42H,4-14,19,22-23H2,1-3H3,(H,40,43)/t31-,32+,33-,34+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
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 human BACE1


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


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50372185
PNG
(CHEMBL256372)
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)OCCN(C)C
Show InChI InChI=1S/C33H48F2N4O4/c1-6-10-39(11-7-2)33(42)25-15-22(3)14-24(19-25)32(41)37-30(18-23-16-26(34)20-27(35)17-23)31(40)29-21-28(8-9-36-29)43-13-12-38(4)5/h14-17,19-20,28-31,36,40H,6-13,18,21H2,1-5H3,(H,37,41)/t28-,29+,30-,31+/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50372198
PNG
(CHEMBL270359)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50372181
PNG
(CHEMBL403727)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 |r|
Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE2


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


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


(Homo sapiens (Human))
BDBM50372200
PNG
(CHEMBL256434)
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]1CCCN1
Show InChI InChI=1S/C28H37F2N3O3/c1-4-9-33(10-5-2)28(36)21-12-18(3)11-20(16-21)27(35)32-25(26(34)24-7-6-8-31-24)15-19-13-22(29)17-23(30)14-19/h11-14,16-17,24-26,31,34H,4-10,15H2,1-3H3,(H,32,35)/t24-,25+,26-/m1/s1
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n/an/a 65n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372197
PNG
(CHEMBL258083)
Show SMILES CCC[C@H]1CCN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(c1)C(=O)N(CCC)CCC
Show InChI InChI=1S/C32H45F2N3O3/c1-5-8-22-9-10-35-28(17-22)30(38)29(18-23-15-26(33)20-27(34)16-23)36-31(39)24-13-21(4)14-25(19-24)32(40)37(11-6-2)12-7-3/h13-16,19-20,22,28-30,35,38H,5-12,17-18H2,1-4H3,(H,36,39)/t22-,28+,29-,30+/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372182
PNG
(CHEMBL404680)
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](O)CN1
Show InChI InChI=1S/C28H37F2N3O4/c1-4-6-33(7-5-2)28(37)20-9-17(3)8-19(13-20)27(36)32-25(26(35)24-15-23(34)16-31-24)12-18-10-21(29)14-22(30)11-18/h8-11,13-14,23-26,31,34-35H,4-7,12,15-16H2,1-3H3,(H,32,36)/t23-,24-,25+,26-/m1/s1
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n/an/a 89n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
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 human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50372186
PNG
(CHEMBL257645)
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)OCCOC
Show InChI InChI=1S/C32H45F2N3O5/c1-5-9-37(10-6-2)32(40)24-14-21(3)13-23(18-24)31(39)36-29(17-22-15-25(33)19-26(34)16-22)30(38)28-20-27(7-8-35-28)42-12-11-41-4/h13-16,18-19,27-30,35,38H,5-12,17,20H2,1-4H3,(H,36,39)/t27-,28+,29-,30+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372188
PNG
(CHEMBL401527)
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)OC(C)C
Show InChI InChI=1S/C32H45F2N3O4/c1-6-10-37(11-7-2)32(40)24-13-21(5)12-23(17-24)31(39)36-29(16-22-14-25(33)18-26(34)15-22)30(38)28-19-27(8-9-35-28)41-20(3)4/h12-15,17-18,20,27-30,35,38H,6-11,16,19H2,1-5H3,(H,36,39)/t27-,28+,29-,30+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372187
PNG
(CHEMBL404078)
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)OCC1CC1
Show InChI InChI=1S/C33H45F2N3O4/c1-4-10-38(11-5-2)33(41)25-13-21(3)12-24(17-25)32(40)37-30(16-23-14-26(34)18-27(35)15-23)31(39)29-19-28(8-9-36-29)42-20-22-6-7-22/h12-15,17-18,22,28-31,36,39H,4-11,16,19-20H2,1-3H3,(H,37,40)/t28-,29+,30-,31+/m0/s1
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n/an/a 121n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
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 human BACE1


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


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


(Homo sapiens (Human))
BDBM50372198
PNG
(CHEMBL270359)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50372189
PNG
(CHEMBL399979)
Show SMILES CCCCO[C@H]1CCN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(c1)C(=O)N(CCC)CCC
Show InChI InChI=1S/C33H47F2N3O4/c1-5-8-13-42-28-9-10-36-29(21-28)31(39)30(18-23-16-26(34)20-27(35)17-23)37-32(40)24-14-22(4)15-25(19-24)33(41)38(11-6-2)12-7-3/h14-17,19-20,28-31,36,39H,5-13,18,21H2,1-4H3,(H,37,40)/t28-,29+,30-,31+/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372181
PNG
(CHEMBL403727)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 |r|
Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
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n/an/a 165n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50372199
PNG
(CHEMBL255372)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OC
Show InChI InChI=1S/C29H39F2N3O4/c1-5-7-34(8-6-2)29(37)21-10-18(3)9-20(14-21)28(36)33-26(13-19-11-22(30)15-23(31)12-19)27(35)25-16-24(38-4)17-32-25/h9-12,14-15,24-27,32,35H,5-8,13,16-17H2,1-4H3,(H,33,36)/t24-,25-,26+,27-/m1/s1
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n/an/a 187n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372193
PNG
(CHEMBL256904)
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](CCc2ccccc2)CCN1
Show InChI InChI=1S/C37H47F2N3O3/c1-4-15-42(16-5-2)37(45)30-18-25(3)17-29(23-30)36(44)41-34(22-28-19-31(38)24-32(39)20-28)35(43)33-21-27(13-14-40-33)12-11-26-9-7-6-8-10-26/h6-10,17-20,23-24,27,33-35,40,43H,4-5,11-16,21-22H2,1-3H3,(H,41,44)/t27-,33+,34-,35+/m0/s1
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n/an/a 191n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
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 human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372195
PNG
(CHEMBL257907)
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](Cc2cccc(OC)c2)CCN1
Show InChI InChI=1S/C37H47F2N3O4/c1-5-12-42(13-6-2)37(45)29-15-24(3)14-28(22-29)36(44)41-34(21-27-17-30(38)23-31(39)18-27)35(43)33-20-26(10-11-40-33)16-25-8-7-9-32(19-25)46-4/h7-9,14-15,17-19,22-23,26,33-35,40,43H,5-6,10-13,16,20-21H2,1-4H3,(H,41,44)/t26-,33-,34+,35-/m1/s1
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n/an/a 330n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372200
PNG
(CHEMBL256434)
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]1CCCN1
Show InChI InChI=1S/C28H37F2N3O3/c1-4-9-33(10-5-2)28(36)21-12-18(3)11-20(16-21)27(35)32-25(26(34)24-7-6-8-31-24)15-19-13-22(29)17-23(30)14-19/h11-14,16-17,24-26,31,34H,4-10,15H2,1-3H3,(H,32,35)/t24-,25+,26-/m1/s1
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n/an/a 330n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372194
PNG
(CHEMBL428074)
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](Cc2ccc(OC)cc2)CCN1
Show InChI InChI=1S/C37H47F2N3O4/c1-5-13-42(14-6-2)37(45)29-16-24(3)15-28(22-29)36(44)41-34(21-27-18-30(38)23-31(39)19-27)35(43)33-20-26(11-12-40-33)17-25-7-9-32(46-4)10-8-25/h7-10,15-16,18-19,22-23,26,33-35,40,43H,5-6,11-14,17,20-21H2,1-4H3,(H,41,44)/t26-,33-,34+,35-/m1/s1
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n/an/a 440n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372185
PNG
(CHEMBL256372)
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)OCCN(C)C
Show InChI InChI=1S/C33H48F2N4O4/c1-6-10-39(11-7-2)33(42)25-15-22(3)14-24(19-25)32(41)37-30(18-23-16-26(34)20-27(35)17-23)31(40)29-21-28(8-9-36-29)43-13-12-38(4)5/h14-17,19-20,28-31,36,40H,6-13,18,21H2,1-5H3,(H,37,41)/t28-,29+,30-,31+/m0/s1
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n/an/a 482n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
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 522n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50372184
PNG
(CHEMBL402276)
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)OCC1CCCCC1
Show InChI InChI=1S/C36H51F2N3O4/c1-4-13-41(14-5-2)36(44)28-16-24(3)15-27(20-28)35(43)40-33(19-26-17-29(37)21-30(38)18-26)34(42)32-22-31(11-12-39-32)45-23-25-9-7-6-8-10-25/h15-18,20-21,25,31-34,39,42H,4-14,19,22-23H2,1-3H3,(H,40,43)/t31-,32+,33-,34+/m0/s1
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n/an/a 567n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372192
PNG
(CHEMBL257091)
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)C1CCCCC1
Show InChI InChI=1S/C35H49F2N3O3/c1-4-13-40(14-5-2)35(43)28-16-23(3)15-27(20-28)34(42)39-32(19-24-17-29(36)22-30(37)18-24)33(41)31-21-26(11-12-38-31)25-9-7-6-8-10-25/h15-18,20,22,25-26,31-33,38,41H,4-14,19,21H2,1-3H3,(H,39,42)/t26-,31+,32-,33+/m0/s1
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n/an/a 610n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372191
PNG
(CHEMBL257087)
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
Show InChI InChI=1S/C36H51F2N3O3/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/h15-16,18-19,22-23,25-26,32-34,39,42H,4-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1
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n/an/a 630n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372183
PNG
(CHEMBL272320)
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]1CCN1
Show InChI InChI=1S/C27H35F2N3O3/c1-4-8-32(9-5-2)27(35)20-11-17(3)10-19(15-20)26(34)31-24(25(33)23-6-7-30-23)14-18-12-21(28)16-22(29)13-18/h10-13,15-16,23-25,30,33H,4-9,14H2,1-3H3,(H,31,34)/t23-,24+,25-/m1/s1
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n/an/a 770n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372199
PNG
(CHEMBL255372)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OC
Show InChI InChI=1S/C29H39F2N3O4/c1-5-7-34(8-6-2)29(37)21-10-18(3)9-20(14-21)28(36)33-26(13-19-11-22(30)15-23(31)12-19)27(35)25-16-24(38-4)17-32-25/h9-12,14-15,24-27,32,35H,5-8,13,16-17H2,1-4H3,(H,33,36)/t24-,25-,26+,27-/m1/s1
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n/an/a 780n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372188
PNG
(CHEMBL401527)
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)OC(C)C
Show InChI InChI=1S/C32H45F2N3O4/c1-6-10-37(11-7-2)32(40)24-13-21(5)12-23(17-24)31(39)36-29(16-22-14-25(33)18-26(34)15-22)30(38)28-19-27(8-9-35-28)41-20(3)4/h12-15,17-18,20,27-30,35,38H,6-11,16,19H2,1-5H3,(H,36,39)/t27-,28+,29-,30+/m0/s1
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n/an/a 858n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372197
PNG
(CHEMBL258083)
Show SMILES CCC[C@H]1CCN[C@H](C1)[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(c1)C(=O)N(CCC)CCC
Show InChI InChI=1S/C32H45F2N3O3/c1-5-8-22-9-10-35-28(17-22)30(38)29(18-23-15-26(33)20-27(34)16-23)36-31(39)24-13-21(4)14-25(19-24)32(40)37(11-6-2)12-7-3/h13-16,19-20,22,28-30,35,38H,5-12,17-18H2,1-4H3,(H,36,39)/t22-,28+,29-,30+/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372196
PNG
(CHEMBL257735)
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](Cc2ccccc2OC)CCN1
Show InChI InChI=1S/C37H47F2N3O4/c1-5-13-42(14-6-2)37(45)29-16-24(3)15-28(22-29)36(44)41-33(21-26-18-30(38)23-31(39)19-26)35(43)32-20-25(11-12-40-32)17-27-9-7-8-10-34(27)46-4/h7-10,15-16,18-19,22-23,25,32-33,35,40,43H,5-6,11-14,17,20-21H2,1-4H3,(H,41,44)/t25-,32-,33+,35-/m1/s1
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n/an/a 1.35E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372182
PNG
(CHEMBL404680)
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](O)CN1
Show InChI InChI=1S/C28H37F2N3O4/c1-4-6-33(7-5-2)28(37)20-9-17(3)8-19(13-20)27(36)32-25(26(35)24-15-23(34)16-31-24)12-18-10-21(29)14-22(30)11-18/h8-11,13-14,23-26,31,34-35H,4-7,12,15-16H2,1-3H3,(H,32,36)/t23-,24-,25+,26-/m1/s1
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n/an/a 1.45E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372193
PNG
(CHEMBL256904)
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](CCc2ccccc2)CCN1
Show InChI InChI=1S/C37H47F2N3O3/c1-4-15-42(16-5-2)37(45)30-18-25(3)17-29(23-30)36(44)41-34(22-28-19-31(38)24-32(39)20-28)35(43)33-21-27(13-14-40-33)12-11-26-9-7-6-8-10-26/h6-10,17-20,23-24,27,33-35,40,43H,4-5,11-16,21-22H2,1-3H3,(H,41,44)/t27-,33+,34-,35+/m0/s1
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n/an/a 1.85E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372190
PNG
(CHEMBL256676)
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)OC(C)=O
Show InChI InChI=1S/C31H41F2N3O5/c1-5-9-36(10-6-2)31(40)23-12-19(3)11-22(16-23)30(39)35-28(15-21-13-24(32)17-25(33)14-21)29(38)27-18-26(7-8-34-27)41-20(4)37/h11-14,16-17,26-29,34,38H,5-10,15,18H2,1-4H3,(H,35,39)/t26-,27+,28-,29+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


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


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


(Homo sapiens (Human))
BDBM50372194
PNG
(CHEMBL428074)
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](Cc2ccc(OC)cc2)CCN1
Show InChI InChI=1S/C37H47F2N3O4/c1-5-13-42(14-6-2)37(45)29-16-24(3)15-28(22-29)36(44)41-34(21-27-18-30(38)23-31(39)19-27)35(43)33-20-26(11-12-40-33)17-25-7-9-32(46-4)10-8-25/h7-10,15-16,18-19,22-23,26,33-35,40,43H,5-6,11-14,17,20-21H2,1-4H3,(H,41,44)/t26-,33-,34+,35-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372191
PNG
(CHEMBL257087)
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
Show InChI InChI=1S/C36H51F2N3O3/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/h15-16,18-19,22-23,25-26,32-34,39,42H,4-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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


(Homo sapiens (Human))
BDBM50372183
PNG
(CHEMBL272320)
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]1CCN1
Show InChI InChI=1S/C27H35F2N3O3/c1-4-8-32(9-5-2)27(35)20-11-17(3)10-19(15-20)26(34)31-24(25(33)23-6-7-30-23)14-18-12-21(28)16-22(29)13-18/h10-13,15-16,23-25,30,33H,4-9,14H2,1-3H3,(H,31,34)/t23-,24+,25-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC sid
UniChem
Article
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA


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


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