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Compile Data Set for Download or QSAR

Found 165 hits with Last Name = 'babu-khan' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392770
PNG
(CHEMBL2151243)
Show SMILES CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H40FN3O3/c1-18-7-8-20(12-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)11-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1
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n/an/a 0.990n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383838
PNG
(CHEMBL2030996)
Show SMILES CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-7-5-8-21(29)11-19)25(34)17-30-24-15-28(9-6-10-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,30,34H,6,9-10,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383838
PNG
(CHEMBL2030996)
Show SMILES CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-7-5-8-21(29)11-19)25(34)17-30-24-15-28(9-6-10-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,30,34H,6,9-10,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397708
PNG
(CHEMBL2181906)
Show SMILES COCC(=O)N[C@@H](Cc1cc(F)cc(c1)C#C)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40FN3O4/c1-6-20-10-21(12-23(32)11-20)14-25(35-28(37)19-38-5)27(36)18-33-26-16-31(8-7-9-31)39-29-24(26)13-22(17-34-29)15-30(2,3)4/h1,10-13,17,25-27,33,36H,7-9,14-16,18-19H2,2-5H3,(H,35,37)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397712
PNG
(CHEMBL2181902)
Show SMILES COCC(=O)N[C@@H](Cc1cc(F)cc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C32H41FN4O4S/c1-31(2,3)15-21-12-24-26(16-32(6-5-7-32)41-29(24)36-17-21)35-18-27(38)25(37-28(39)19-40-4)13-20-10-22(14-23(33)11-20)30-34-8-9-42-30/h8-12,14,17,25-27,35,38H,5-7,13,15-16,18-19H2,1-4H3,(H,37,39)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392782
PNG
(CHEMBL2151237)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(12-18-6-7-21(29)22(30)11-18)25(35)16-31-24-14-28(8-5-9-28)36-26-20(24)10-19(15-32-26)13-27(2,3)4/h6-7,10-11,15,23-25,31,35H,5,8-9,12-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392785
PNG
(CHEMBL2151240)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(OC(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H37F4N3O4/c1-17(37)36-22(11-18-6-7-21(30)25(12-18)39-29(31,32)33)24(38)16-34-23-14-28(8-5-9-28)40-26-20(23)10-19(15-35-26)13-27(2,3)4/h6-7,10,12,15,22-24,34,38H,5,8-9,11,13-14,16H2,1-4H3,(H,36,37)/t22-,23-,24+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392770
PNG
(CHEMBL2151243)
Show SMILES CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H40FN3O3/c1-18-7-8-20(12-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)11-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392780
PNG
(CHEMBL2151235)
Show SMILES CC(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H38F3N3O3/c1-18(36)35-23(13-19-7-5-8-21(11-19)29(30,31)32)25(37)17-33-24-15-28(9-6-10-28)38-26-22(24)12-20(16-34-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,33,37H,6,9-10,13-15,17H2,1-4H3,(H,35,36)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392782
PNG
(CHEMBL2151237)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(12-18-6-7-21(29)22(30)11-18)25(35)16-31-24-14-28(8-5-9-28)36-26-20(24)10-19(15-32-26)13-27(2,3)4/h6-7,10-11,15,23-25,31,35H,5,8-9,12-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392786
PNG
(CHEMBL2151241)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(c1)C#N)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H37FN4O3/c1-18(35)34-24(12-19-6-7-23(30)21(10-19)15-31)26(36)17-32-25-14-29(8-5-9-29)37-27-22(25)11-20(16-33-27)13-28(2,3)4/h6-7,10-11,16,24-26,32,36H,5,8-9,12-14,17H2,1-4H3,(H,34,35)/t24-,25-,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397707
PNG
(CHEMBL2181907)
Show SMILES COCC(=O)N[C@@H](Cc1cc(ccc1F)C#C)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40FN3O4/c1-6-20-8-9-24(32)22(12-20)14-25(35-28(37)19-38-5)27(36)18-33-26-16-31(10-7-11-31)39-29-23(26)13-21(17-34-29)15-30(2,3)4/h1,8-9,12-13,17,25-27,33,36H,7,10-11,14-16,18-19H2,2-5H3,(H,35,37)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392776
PNG
(CHEMBL2151151)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H39N3O3/c1-19(32)31-23(14-20-9-6-5-7-10-20)25(33)18-29-24-16-28(11-8-12-28)34-26-22(24)13-21(17-30-26)15-27(2,3)4/h5-7,9-10,13,17,23-25,29,33H,8,11-12,14-16,18H2,1-4H3,(H,31,32)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397697
PNG
(CHEMBL2181917)
Show SMILES C[C@@H](O)C(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C32H42N4O4S/c1-20(37)28(39)36-25(15-21-7-5-8-23(13-21)30-33-11-12-41-30)27(38)19-34-26-17-32(9-6-10-32)40-29-24(26)14-22(18-35-29)16-31(2,3)4/h5,7-8,11-14,18,20,25-27,34,37-38H,6,9-10,15-17,19H2,1-4H3,(H,36,39)/t20-,25+,26+,27-/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397688
PNG
(CHEMBL2181896)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(c1)C#C)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H41N3O4/c1-6-21-9-7-10-22(13-21)15-25(34-28(36)20-37-5)27(35)19-32-26-17-31(11-8-12-31)38-29-24(26)14-23(18-33-29)16-30(2,3)4/h1,7,9-10,13-14,18,25-27,32,35H,8,11-12,15-17,19-20H2,2-5H3,(H,34,36)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392777
PNG
(CHEMBL2151152)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-20-8-5-6-9-22(20)29)25(34)17-30-24-15-28(10-7-11-28)35-26-21(24)12-19(16-31-26)14-27(2,3)4/h5-6,8-9,12,16,23-25,30,34H,7,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392771
PNG
(CHEMBL2151244)
Show SMILES COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc23)cc1F
Show InChI InChI=1S/C29H40FN3O4/c1-18(34)33-23(13-19-7-8-26(36-5)22(30)12-19)25(35)17-31-24-15-29(9-6-10-29)37-27-21(24)11-20(16-32-27)14-28(2,3)4/h7-8,11-12,16,23-25,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392773
PNG
(CHEMBL2151148)
Show SMILES CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(-c4ccccn4)c(=O)n(c3)C3CCCC3)c2c1
Show InChI InChI=1S/C40H46N4O4/c1-2-27-16-17-37-31(21-27)35(24-40(48-37)18-10-19-40)42-25-36(45)34(22-28-11-4-3-5-12-28)43-38(46)29-23-32(33-15-8-9-20-41-33)39(47)44(26-29)30-13-6-7-14-30/h3-5,8-9,11-12,15-17,20-21,23,26,30,34-36,42,45H,2,6-7,10,13-14,18-19,22,24-25H2,1H3,(H,43,46)/t34-,35-,36+/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397709
PNG
(CHEMBL2181905)
Show SMILES COCC(=O)N[C@@H](Cc1ccc(F)c(c1)C#C)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40FN3O4/c1-6-22-12-20(8-9-24(22)32)14-25(35-28(37)19-38-5)27(36)18-33-26-16-31(10-7-11-31)39-29-23(26)13-21(17-34-29)15-30(2,3)4/h1,8-9,12-13,17,25-27,33,36H,7,10-11,14-16,18-19H2,2-5H3,(H,35,37)/t25-,26-,27+/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397706
PNG
(CHEMBL2181908)
Show SMILES CC(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40N4O3S/c1-20(36)35-25(15-21-7-5-8-23(13-21)29-32-11-12-39-29)27(37)19-33-26-17-31(9-6-10-31)38-28-24(26)14-22(18-34-28)16-30(2,3)4/h5,7-8,11-14,18,25-27,33,37H,6,9-10,15-17,19H2,1-4H3,(H,35,36)/t25-,26-,27+/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392780
PNG
(CHEMBL2151235)
Show SMILES CC(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H38F3N3O3/c1-18(36)35-23(13-19-7-5-8-21(11-19)29(30,31)32)25(37)17-33-24-15-28(9-6-10-28)38-26-22(24)12-20(16-34-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,33,37H,6,9-10,13-15,17H2,1-4H3,(H,35,36)/t23-,24-,25+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392783
PNG
(CHEMBL2151238)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H40FN3O3/c1-18-11-20(7-8-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)12-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397692
PNG
(CHEMBL2181892)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C32H42N4O4S/c1-31(2,3)16-22-14-24-26(17-32(9-6-10-32)40-29(24)35-18-22)34-19-27(37)25(36-28(38)20-39-4)15-21-7-5-8-23(13-21)30-33-11-12-41-30/h5,7-8,11-14,18,25-27,34,37H,6,9-10,15-17,19-20H2,1-4H3,(H,36,38)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392786
PNG
(CHEMBL2151241)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(c1)C#N)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H37FN4O3/c1-18(35)34-24(12-19-6-7-23(30)21(10-19)15-31)26(36)17-32-25-14-29(8-5-9-29)37-27-22(25)11-20(16-33-27)13-28(2,3)4/h6-7,10-11,16,24-26,32,36H,5,8-9,12-14,17H2,1-4H3,(H,34,35)/t24-,25-,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392787
PNG
(CHEMBL2151242)
Show SMILES COc1cc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc23)ccc1F
Show InChI InChI=1S/C29H40FN3O4/c1-18(34)33-23(12-19-7-8-22(30)26(13-19)36-5)25(35)17-31-24-15-29(9-6-10-29)37-27-21(24)11-20(16-32-27)14-28(2,3)4/h7-8,11,13,16,23-25,31,35H,6,9-10,12,14-15,17H2,1-5H3,(H,33,34)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392783
PNG
(CHEMBL2151238)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H40FN3O3/c1-18-11-20(7-8-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)12-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383839
PNG
(CHEMBL2030997)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392777
PNG
(CHEMBL2151152)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-20-8-5-6-9-22(20)29)25(34)17-30-24-15-28(10-7-11-28)35-26-21(24)12-19(16-31-26)14-27(2,3)4/h5-6,8-9,12,16,23-25,30,34H,7,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397691
PNG
(CHEMBL2181893)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(c1)-c1cncs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C32H42N4O4S/c1-31(2,3)14-22-12-24-26(15-32(9-6-10-32)40-30(24)35-16-22)34-17-27(37)25(36-29(38)19-39-4)13-21-7-5-8-23(11-21)28-18-33-20-41-28/h5,7-8,11-12,16,18,20,25-27,34,37H,6,9-10,13-15,17,19H2,1-4H3,(H,36,38)/t25-,26-,27+/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397680
PNG
(CHEMBL2181830)
Show SMILES COCC(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C30H41N3O6/c1-29(2,3)13-20-10-21-23(14-30(8-5-9-30)39-28(21)32-15-20)31-16-24(34)22(33-27(35)17-36-4)11-19-6-7-25-26(12-19)38-18-37-25/h6-7,10,12,15,22-24,31,34H,5,8-9,11,13-14,16-18H2,1-4H3,(H,33,35)/t22-,23-,24+/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9009-24 (2012)


Article DOI: 10.1021/jm300119p
BindingDB Entry DOI: 10.7270/Q2F190W2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397693
PNG
(CHEMBL2181891)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(c1)-c1nccn1C)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C33H45N5O4/c1-32(2,3)17-23-15-25-27(18-33(10-7-11-33)42-31(25)36-19-23)35-20-28(39)26(37-29(40)21-41-5)16-22-8-6-9-24(14-22)30-34-12-13-38(30)4/h6,8-9,12-15,19,26-28,35,39H,7,10-11,16-18,20-21H2,1-5H3,(H,37,40)/t26-,27-,28+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubati...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397703
PNG
(CHEMBL2181911)
Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397682
PNG
(CHEMBL2181887)
Show SMILES CC(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H39N3O5/c1-18(33)32-22(11-19-6-7-25-26(12-19)36-17-35-25)24(34)16-30-23-14-29(8-5-9-29)37-27-21(23)10-20(15-31-27)13-28(2,3)4/h6-7,10,12,15,22-24,30,34H,5,8-9,11,13-14,16-17H2,1-4H3,(H,32,33)/t22-,23-,24+/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production after overnight i...


J Med Chem 55: 9009-24 (2012)


Article DOI: 10.1021/jm300119p
BindingDB Entry DOI: 10.7270/Q2F190W2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397706
PNG
(CHEMBL2181908)
Show SMILES CC(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40N4O3S/c1-20(36)35-25(15-21-7-5-8-23(13-21)29-32-11-12-39-29)27(37)19-33-26-17-31(9-6-10-31)38-28-24(26)14-22(18-34-28)16-30(2,3)4/h5,7-8,11-14,18,25-27,33,37H,6,9-10,15-17,19H2,1-4H3,(H,35,36)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubati...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397704
PNG
(CHEMBL2181910)
Show SMILES CCOCC(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C33H44N4O4S/c1-5-40-21-29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,26-28,35,38H,5,7,10-11,16-18,20-21H2,1-4H3,(H,37,39)/t26-,27-,28+/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397689
PNG
(CHEMBL2181895)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(c1)-c1nc(C)cs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C33H44N4O4S/c1-21-20-42-31(36-21)24-9-6-8-22(12-24)14-26(37-29(39)19-40-5)28(38)18-34-27-16-33(10-7-11-33)41-30-25(27)13-23(17-35-30)15-32(2,3)4/h6,8-9,12-13,17,20,26-28,34,38H,7,10-11,14-16,18-19H2,1-5H3,(H,37,39)/t26-,27-,28+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392776
PNG
(CHEMBL2151151)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H39N3O3/c1-19(32)31-23(14-20-9-6-5-7-10-20)25(33)18-29-24-16-28(11-8-12-28)34-26-22(24)13-21(17-30-26)15-27(2,3)4/h5-7,9-10,13,17,23-25,29,33H,8,11-12,14-16,18H2,1-4H3,(H,31,32)/t23-,24-,25+/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397698
PNG
(CHEMBL2181916)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3cccc(c3)-c3nccs3)NC(=O)[C@@H]3CCCO3)c2c1
Show InChI InChI=1S/C34H44N4O4S/c1-33(2,3)18-23-16-25-27(19-34(10-6-11-34)42-31(25)37-20-23)36-21-28(39)26(38-30(40)29-9-5-13-41-29)17-22-7-4-8-24(15-22)32-35-12-14-43-32/h4,7-8,12,14-16,20,26-29,36,39H,5-6,9-11,13,17-19,21H2,1-3H3,(H,38,40)/t26-,27-,28+,29-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubati...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397713
PNG
(CHEMBL2181901)
Show SMILES COCC(=O)N[C@@H](Cc1ccc(F)c(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C32H41FN4O4S/c1-31(2,3)15-21-13-23-26(16-32(8-5-9-32)41-29(23)36-17-21)35-18-27(38)25(37-28(39)19-40-4)14-20-6-7-24(33)22(12-20)30-34-10-11-42-30/h6-7,10-13,17,25-27,35,38H,5,8-9,14-16,18-19H2,1-4H3,(H,37,39)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397699
PNG
(CHEMBL2181915)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3cccc(c3)-c3nccs3)NC(=O)[C@H]3CCCO3)c2c1
Show InChI InChI=1S/C34H44N4O4S/c1-33(2,3)18-23-16-25-27(19-34(10-6-11-34)42-31(25)37-20-23)36-21-28(39)26(38-30(40)29-9-5-13-41-29)17-22-7-4-8-24(15-22)32-35-12-14-43-32/h4,7-8,12,14-16,20,26-29,36,39H,5-6,9-11,13,17-19,21H2,1-3H3,(H,38,40)/t26-,27-,28+,29+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397692
PNG
(CHEMBL2181892)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C32H42N4O4S/c1-31(2,3)16-22-14-24-26(17-32(9-6-10-32)40-29(24)35-18-22)34-19-27(37)25(36-28(38)20-39-4)15-21-7-5-8-23(13-21)30-33-11-12-41-30/h5,7-8,11-14,18,25-27,34,37H,6,9-10,15-17,19-20H2,1-4H3,(H,36,38)/t25-,26-,27+/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubati...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392781
PNG
(CHEMBL2151236)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)cc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(11-19-6-7-20(29)12-22(19)30)25(35)16-31-24-14-28(8-5-9-28)36-26-21(24)10-18(15-32-26)13-27(2,3)4/h6-7,10,12,15,23-25,31,35H,5,8-9,11,13-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383837
PNG
(CHEMBL2030998)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(11-18-8-20(29)12-21(30)9-18)25(35)16-31-24-14-28(6-5-7-28)36-26-22(24)10-19(15-32-26)13-27(2,3)4/h8-10,12,15,23-25,31,35H,5-7,11,13-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397690
PNG
(CHEMBL2181894)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(c1)-c1cscn1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C32H42N4O4S/c1-31(2,3)14-22-12-24-26(15-32(9-6-10-32)40-30(24)34-16-22)33-17-28(37)25(36-29(38)18-39-4)13-21-7-5-8-23(11-21)27-19-41-20-35-27/h5,7-8,11-12,16,19-20,25-26,28,33,37H,6,9-10,13-15,17-18H2,1-4H3,(H,36,38)/t25-,26-,28+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383837
PNG
(CHEMBL2030998)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(11-18-8-20(29)12-21(30)9-18)25(35)16-31-24-14-28(6-5-7-28)36-26-22(24)10-19(15-32-26)13-27(2,3)4/h8-10,12,15,23-25,31,35H,5-7,11,13-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397688
PNG
(CHEMBL2181896)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(c1)C#C)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H41N3O4/c1-6-21-9-7-10-22(13-21)15-25(34-28(36)20-37-5)27(35)19-32-26-17-31(11-8-12-31)38-29-24(26)14-23(18-33-29)16-30(2,3)4/h1,7,9-10,13-14,18,25-27,32,35H,8,11-12,15-17,19-20H2,2-5H3,(H,34,36)/t25-,26-,27+/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubati...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392775
PNG
(CHEMBL2151150)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H40N2O3/c1-20(32)31-24(16-21-9-6-5-7-10-21)26(33)19-30-25-18-29(13-8-14-29)34-27-12-11-22(15-23(25)27)17-28(2,3)4/h5-7,9-12,15,24-26,30,33H,8,13-14,16-19H2,1-4H3,(H,31,32)/t24-,25-,26+/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397702
PNG
(CHEMBL2181912)
Show SMILES CO[C@@H](C)C(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26-,27-,28+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397708
PNG
(CHEMBL2181906)
Show SMILES COCC(=O)N[C@@H](Cc1cc(F)cc(c1)C#C)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40FN3O4/c1-6-20-10-21(12-23(32)11-20)14-25(35-28(37)19-38-5)27(36)18-33-26-16-31(8-7-9-31)39-29-24(26)13-22(17-34-29)15-30(2,3)4/h1,10-13,17,25-27,33,36H,7-9,14-16,18-19H2,2-5H3,(H,35,37)/t25-,26-,27+/m0/s1
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n/an/a 7.30n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubati...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397712
PNG
(CHEMBL2181902)
Show SMILES COCC(=O)N[C@@H](Cc1cc(F)cc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C32H41FN4O4S/c1-31(2,3)15-21-12-24-26(16-32(6-5-7-32)41-29(24)36-17-21)35-18-27(38)25(37-28(39)19-40-4)13-20-10-22(14-23(33)11-20)30-34-8-9-42-30/h8-12,14,17,25-27,35,38H,5-7,13,15-16,18-19H2,1-4H3,(H,37,39)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubati...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
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