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69 similar compounds to monomer 50437552

Compile data set for download or QSAR
Wt: 562.7
BDBM50397705
Wt: 548.7
BDBM50397706
Wt: 537.6
BDBM50397707
Wt: 537.6
BDBM50397708
Wt: 537.6
BDBM50397709
Wt: 537.6
BDBM50397710
Wt: 395.4
BDBM50398305
Wt: 423.5
BDBM50398309
Wt: 451.6
BDBM50398312
Wt: 572.6
BDBM50397673
Wt: 589.6
BDBM50397675
Wt: 541.6
BDBM50397676
Wt: 565.7
BDBM50397677
Wt: 553.6
BDBM50397678
Wt: 537.6
BDBM50397679
Displayed 1 to 15 (of 69 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 34 hits for monomerid = 50397705,50397706,50397707,50397708,50397709,50397710,50398305,50398309,50398312,50397673,50397675,50397676,50397677,50397678,50397679   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397678
PNG
(CHEMBL2181880)
Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/m1/s1
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n/an/a 17n/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
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50397678
PNG
(CHEMBL2181880)
Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by HPLC-MS analysis


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))
BDBM50397677
PNG
(CHEMBL2181881)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccc4OCOc4c3)NC(=O)[C@@H]3CCCO3)c2c1
Show InChI InChI=1S/C32H43N3O6/c1-31(2,3)15-21-12-22-24(16-32(9-5-10-32)41-30(22)34-17-21)33-18-25(36)23(35-29(37)27-6-4-11-38-27)13-20-7-8-26-28(14-20)40-19-39-26/h7-8,12,14,17,23-25,27,33,36H,4-6,9-11,13,15-16,18-19H2,1-3H3,(H,35,37)/t23-,24-,25+,27-/m0/s1
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n/an/a 28n/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))
BDBM50397673
PNG
(CHEMBL2181827)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccc4OCOc4c3)NC(=O)c3cccnc3)c2c1
Show InChI InChI=1S/C33H40N4O5/c1-32(2,3)15-22-12-24-26(16-33(9-5-10-33)42-31(24)36-17-22)35-19-27(38)25(37-30(39)23-6-4-11-34-18-23)13-21-7-8-28-29(14-21)41-20-40-28/h4,6-8,11-12,14,17-18,25-27,35,38H,5,9-10,13,15-16,19-20H2,1-3H3,(H,37,39)/t25-,26-,27+/m0/s1
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n/an/a 68n/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))
BDBM50397679
PNG
(CHEMBL2181831)
Show SMILES CC(C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H43N3O5/c1-19(2)28(36)34-23(12-20-7-8-26-27(13-20)38-18-37-26)25(35)17-32-24-15-31(9-6-10-31)39-29-22(24)11-21(16-33-29)14-30(3,4)5/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t23-,24-,25+/m0/s1
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n/an/a 812n/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))
BDBM50397679
PNG
(CHEMBL2181831)
Show SMILES CC(C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H43N3O5/c1-19(2)28(36)34-23(12-20-7-8-26-27(13-20)38-18-37-26)25(35)17-32-24-15-31(9-6-10-31)39-29-22(24)11-21(16-33-29)14-30(3,4)5/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t23-,24-,25+/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: 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))
BDBM50397676
PNG
(CHEMBL2181882)
Show SMILES C[C@@H](F)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C30H40FN3O5/c1-18(31)27(36)34-22(11-19-6-7-25-26(12-19)38-17-37-25)24(35)16-32-23-14-30(8-5-9-30)39-28-21(23)10-20(15-33-28)13-29(2,3)4/h6-7,10,12,15,18,22-24,32,35H,5,8-9,11,13-14,16-17H2,1-4H3,(H,34,36)/t18-,22+,23+,24-/m1/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 (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))
BDBM50397675
PNG
(CHEMBL2181883)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccc4OCOc4c3)NC(=O)c3ccccc3F)c2c1
Show InChI InChI=1S/C34H40FN3O5/c1-33(2,3)16-22-13-24-27(17-34(11-6-12-34)43-32(24)37-18-22)36-19-28(39)26(38-31(40)23-7-4-5-8-25(23)35)14-21-9-10-29-30(15-21)42-20-41-29/h4-5,7-10,13,15,18,26-28,36,39H,6,11-12,14,16-17,19-20H2,1-3H3,(H,38,40)/t26-,27-,28+/m0/s1
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n/an/a 1.15E+3n/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))
BDBM50397673
PNG
(CHEMBL2181827)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccc4OCOc4c3)NC(=O)c3cccnc3)c2c1
Show InChI InChI=1S/C33H40N4O5/c1-32(2,3)15-22-12-24-26(16-33(9-5-10-33)42-31(24)36-17-22)35-19-27(38)25(37-30(39)23-6-4-11-34-18-23)13-21-7-8-28-29(14-21)41-20-40-28/h4,6-8,11-12,14,17-18,25-27,35,38H,5,9-10,13,15-16,19-20H2,1-3H3,(H,37,39)/t25-,26-,27+/m0/s1
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n/an/a 26n/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))
BDBM50397677
PNG
(CHEMBL2181881)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccc4OCOc4c3)NC(=O)[C@@H]3CCCO3)c2c1
Show InChI InChI=1S/C32H43N3O6/c1-31(2,3)15-21-12-22-24(16-32(9-5-10-32)41-30(22)34-17-21)33-18-25(36)23(35-29(37)27-6-4-11-38-27)13-20-7-8-26-28(14-20)40-19-39-26/h7-8,12,14,17,23-25,27,33,36H,4-6,9-11,13,15-16,18-19H2,1-3H3,(H,35,37)/t23-,24-,25+,27-/m0/s1
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n/an/a 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: 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))
BDBM50397676
PNG
(CHEMBL2181882)
Show SMILES C[C@@H](F)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C30H40FN3O5/c1-18(31)27(36)34-22(11-19-6-7-25-26(12-19)38-17-37-25)24(35)16-32-23-14-30(8-5-9-30)39-28-21(23)10-20(15-33-28)13-29(2,3)4/h6-7,10,12,15,18,22-24,32,35H,5,8-9,11,13-14,16-17H2,1-4H3,(H,34,36)/t18-,22+,23+,24-/m1/s1
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n/an/a 29n/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))
BDBM50397675
PNG
(CHEMBL2181883)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccc4OCOc4c3)NC(=O)c3ccccc3F)c2c1
Show InChI InChI=1S/C34H40FN3O5/c1-33(2,3)16-22-13-24-27(17-34(11-6-12-34)43-32(24)37-18-22)36-19-28(39)26(38-31(40)23-7-4-5-8-25(23)35)14-21-9-10-29-30(15-21)42-20-41-29/h4-5,7-10,13,15,18,26-28,36,39H,6,11-12,14,16-17,19-20H2,1-3H3,(H,38,40)/t26-,27-,28+/m0/s1
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n/an/a 77n/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))
BDBM50397678
PNG
(CHEMBL2181880)
Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/m1/s1
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n/an/a 18n/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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397710
PNG
(CHEMBL2181904)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(C#C)c1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40FN3O4/c1-6-21-9-7-10-22(28(21)32)14-24(35-27(37)19-38-5)26(36)18-33-25-16-31(11-8-12-31)39-29-23(25)13-20(17-34-29)15-30(2,3)4/h1,7,9-10,13,17,24-26,33,36H,8,11-12,14-16,18-19H2,2-5H3,(H,35,37)/t24-,25-,26+/m0/s1
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n/an/a 144n/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))
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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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))
BDBM50397705
PNG
(CHEMBL2181909)
Show SMILES CCC(=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/C32H42N4O3S/c1-5-28(38)36-25(16-21-8-6-9-23(14-21)30-33-12-13-40-30)27(37)20-34-26-18-32(10-7-11-32)39-29-24(26)15-22(19-35-29)17-31(2,3)4/h6,8-9,12-15,19,25-27,34,37H,5,7,10-11,16-18,20H2,1-4H3,(H,36,38)/t25-,26-,27+/m0/s1
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n/an/a 11n/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))
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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n/an/a 2.90n/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))
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 1.90n/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))
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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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))
BDBM50397710
PNG
(CHEMBL2181904)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(C#C)c1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40FN3O4/c1-6-21-9-7-10-22(28(21)32)14-24(35-27(37)19-38-5)26(36)18-33-25-16-31(11-8-12-31)39-29-23(25)13-20(17-34-29)15-30(2,3)4/h1,7,9-10,13,17,24-26,33,36H,8,11-12,14-16,18-19H2,2-5H3,(H,35,37)/t24-,25-,26+/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))
BDBM50397678
PNG
(CHEMBL2181880)
Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/m1/s1
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n/an/a 14n/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
3D
3D Structure (crystal)
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 5.60n/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))
BDBM50397705
PNG
(CHEMBL2181909)
Show SMILES CCC(=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/C32H42N4O3S/c1-5-28(38)36-25(16-21-8-6-9-23(14-21)30-33-12-13-40-30)27(37)20-34-26-18-32(10-7-11-32)39-29-24(26)15-22(19-35-29)17-31(2,3)4/h6,8-9,12-15,19,25-27,34,37H,5,7,10-11,16-18,20H2,1-4H3,(H,36,38)/t25-,26-,27+/m0/s1
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n/an/a 414n/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))
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))
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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n/an/a 11n/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))
BDBM50398312
PNG
(CHEMBL2177107)
Show SMILES CC(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccccc3)NC(C)=O)c2c1
Show InChI InChI=1S/C27H37N3O3/c1-18(2)12-21-13-22-24(15-27(10-7-11-27)33-26(22)29-16-21)28-17-25(32)23(30-19(3)31)14-20-8-5-4-6-9-20/h4-6,8-9,13,16,18,23-25,28,32H,7,10-12,14-15,17H2,1-3H3,(H,30,31)/t23-,24-,25+/m0/s1
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n/an/a 4n/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 reduction in amyloid beta 40 production after overnight incubatio...


J Med Chem 55: 9156-69 (2012)


Article DOI: 10.1021/jm300598e
BindingDB Entry DOI: 10.7270/Q2S46T3P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398305
PNG
(CHEMBL2177319)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncccc12
Show InChI InChI=1S/C23H29N3O3/c1-16(27)26-19(13-17-7-3-2-4-8-17)21(28)15-25-20-14-23(10-6-11-23)29-22-18(20)9-5-12-24-22/h2-5,7-9,12,19-21,25,28H,6,10-11,13-15H2,1H3,(H,26,27)/t19-,20-,21+/m0/s1
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n/an/a 5.28E+3n/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: 9156-69 (2012)


Article DOI: 10.1021/jm300598e
BindingDB Entry DOI: 10.7270/Q2S46T3P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398309
PNG
(CHEMBL2177317)
Show SMILES CCc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccccc3)NC(C)=O)c2c1
Show InChI InChI=1S/C25H33N3O3/c1-3-18-12-20-22(14-25(10-7-11-25)31-24(20)27-15-18)26-16-23(30)21(28-17(2)29)13-19-8-5-4-6-9-19/h4-6,8-9,12,15,21-23,26,30H,3,7,10-11,13-14,16H2,1-2H3,(H,28,29)/t21-,22-,23+/m0/s1
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n/an/a 91n/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: 9156-69 (2012)


Article DOI: 10.1021/jm300598e
BindingDB Entry DOI: 10.7270/Q2S46T3P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398312
PNG
(CHEMBL2177107)
Show SMILES CC(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccccc3)NC(C)=O)c2c1
Show InChI InChI=1S/C27H37N3O3/c1-18(2)12-21-13-22-24(15-27(10-7-11-27)33-26(22)29-16-21)28-17-25(32)23(30-19(3)31)14-20-8-5-4-6-9-20/h4-6,8-9,13,16,18,23-25,28,32H,7,10-12,14-15,17H2,1-3H3,(H,30,31)/t23-,24-,25+/m0/s1
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n/an/a 5n/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: 9156-69 (2012)


Article DOI: 10.1021/jm300598e
BindingDB Entry DOI: 10.7270/Q2S46T3P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398305
PNG
(CHEMBL2177319)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncccc12
Show InChI InChI=1S/C23H29N3O3/c1-16(27)26-19(13-17-7-3-2-4-8-17)21(28)15-25-20-14-23(10-6-11-23)29-22-18(20)9-5-12-24-22/h2-5,7-9,12,19-21,25,28H,6,10-11,13-15H2,1H3,(H,26,27)/t19-,20-,21+/m0/s1
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n/an/a 804n/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 reduction in amyloid beta 40 production after overnight incubatio...


J Med Chem 55: 9156-69 (2012)


Article DOI: 10.1021/jm300598e
BindingDB Entry DOI: 10.7270/Q2S46T3P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398309
PNG
(CHEMBL2177317)
Show SMILES CCc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccccc3)NC(C)=O)c2c1
Show InChI InChI=1S/C25H33N3O3/c1-3-18-12-20-22(14-25(10-7-11-25)31-24(20)27-15-18)26-16-23(30)21(28-17(2)29)13-19-8-5-4-6-9-19/h4-6,8-9,12,15,21-23,26,30H,3,7,10-11,13-14,16H2,1-2H3,(H,28,29)/t21-,22-,23+/m0/s1
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n/an/a 39n/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 reduction in amyloid beta 40 production after overnight incubatio...


J Med Chem 55: 9156-69 (2012)


Article DOI: 10.1021/jm300598e
BindingDB Entry DOI: 10.7270/Q2S46T3P
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50397678
PNG
(CHEMBL2181880)
Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/m1/s1
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UniProtKB/SwissProt

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PubMed
n/an/a 2.37E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


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))
BDBM50397678
PNG
(CHEMBL2181880)
Show SMILES CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H43N3O6/c1-19(37-5)28(36)34-23(12-20-7-8-26-27(13-20)39-18-38-26)25(35)17-32-24-15-31(9-6-10-31)40-29-22(24)11-21(16-33-29)14-30(2,3)4/h7-8,11,13,16,19,23-25,32,35H,6,9-10,12,14-15,17-18H2,1-5H3,(H,34,36)/t19-,23+,24+,25-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 26n/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
3D
3D Structure (crystal)