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PubMed code 22698785

Compile data set for download or QSAR
Found 28 hits of Enzyme Inhibition Constant Data   
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))		BDBM50387062
PNG
(CHEMBL2047041)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@@H](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c2ccccc2)c1 |r,t:17|
Show InChI InChI=1S/C35H44N4O6S/c1-24(2)27-14-10-11-25(17-27)21-36-22-33(40)32-23-45-16-9-8-15-31(26-12-6-5-7-13-26)37-34(41)28-18-29(35(42)38-32)20-30(19-28)39(3)46(4,43)44/h5-14,17-20,24,31-33,36,40H,15-16,21-23H2,1-4H3,(H,37,41)(H,38,42)/b9-8+/t31-,32+,33-/m1/s1
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n/an/a 0.150n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387054
PNG
(CHEMBL2047033)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\CCNC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c1 |r,t:17|
Show InChI InChI=1S/C29H40N4O6S/c1-20(2)22-10-8-9-21(13-22)17-30-18-27(34)26-19-39-12-7-5-6-11-31-28(35)23-14-24(29(36)32-26)16-25(15-23)33(3)40(4,37)38/h5,7-10,13-16,20,26-27,30,34H,6,11-12,17-19H2,1-4H3,(H,31,35)(H,32,36)/b7-5+/t26-,27+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387062
PNG
(CHEMBL2047041)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@@H](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c2ccccc2)c1 |r,t:17|
Show InChI InChI=1S/C35H44N4O6S/c1-24(2)27-14-10-11-25(17-27)21-36-22-33(40)32-23-45-16-9-8-15-31(26-12-6-5-7-13-26)37-34(41)28-18-29(35(42)38-32)20-30(19-28)39(3)46(4,43)44/h5-14,17-20,24,31-33,36,40H,15-16,21-23H2,1-4H3,(H,37,41)(H,38,42)/b9-8+/t31-,32+,33-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387056
PNG
(CHEMBL2047034)
Show SMILES CN(c1cc2cc(c1)C(=O)N[C@@H](COC\C=C\CCNC2=O)[C@H](O)CNCc1cccc(c1)C(C)(C)C)S(C)(=O)=O |r,t:16|
Show InChI InChI=1S/C30H42N4O6S/c1-30(2,3)24-11-9-10-21(14-24)18-31-19-27(35)26-20-40-13-8-6-7-12-32-28(36)22-15-23(29(37)33-26)17-25(16-22)34(4)41(5,38)39/h6,8-11,14-17,26-27,31,35H,7,12-13,18-20H2,1-5H3,(H,32,36)(H,33,37)/b8-6+/t26-,27+/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387057
PNG
(CHEMBL2047039)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C/CCN(C)C(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c1 |r,c:17|
Show InChI InChI=1S/C30H42N4O6S/c1-21(2)23-11-9-10-22(14-23)18-31-19-28(35)27-20-40-13-8-6-7-12-33(3)30(37)25-15-24(29(36)32-27)16-26(17-25)34(4)41(5,38)39/h6,8-11,14-17,21,27-28,31,35H,7,12-13,18-20H2,1-5H3,(H,32,36)/b8-6-/t27-,28+/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387057
PNG
(CHEMBL2047039)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C/CCN(C)C(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c1 |r,c:17|
Show InChI InChI=1S/C30H42N4O6S/c1-21(2)23-11-9-10-22(14-23)18-31-19-28(35)27-20-40-13-8-6-7-12-33(3)30(37)25-15-24(29(36)32-27)16-26(17-25)34(4)41(5,38)39/h6,8-11,14-17,21,27-28,31,35H,7,12-13,18-20H2,1-5H3,(H,32,36)/b8-6-/t27-,28+/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387064
PNG
(CHEMBL2047038)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COCCCCCCNC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C30H44N4O6S/c1-21(2)23-11-9-10-22(14-23)18-31-19-28(35)27-20-40-13-8-6-5-7-12-32-29(36)24-15-25(30(37)33-27)17-26(16-24)34(3)41(4,38)39/h9-11,14-17,21,27-28,31,35H,5-8,12-13,18-20H2,1-4H3,(H,32,36)(H,33,37)/t27-,28+/m0/s1
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n/an/a 7.70n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387054
PNG
(CHEMBL2047033)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\CCNC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c1 |r,t:17|
Show InChI InChI=1S/C29H40N4O6S/c1-20(2)22-10-8-9-21(13-22)17-30-18-27(34)26-19-39-12-7-5-6-11-31-28(35)23-14-24(29(36)32-26)16-25(15-23)33(3)40(4,37)38/h5,7-10,13-16,20,26-27,30,34H,6,11-12,17-19H2,1-4H3,(H,31,35)(H,32,36)/b7-5+/t26-,27+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387056
PNG
(CHEMBL2047034)
Show SMILES CN(c1cc2cc(c1)C(=O)N[C@@H](COC\C=C\CCNC2=O)[C@H](O)CNCc1cccc(c1)C(C)(C)C)S(C)(=O)=O |r,t:16|
Show InChI InChI=1S/C30H42N4O6S/c1-30(2,3)24-11-9-10-21(14-24)18-31-19-27(35)26-20-40-13-8-6-7-12-32-28(36)22-15-23(29(37)33-26)17-25(16-22)34(4)41(5,38)39/h6,8-11,14-17,26-27,31,35H,7,12-13,18-20H2,1-5H3,(H,32,36)(H,33,37)/b8-6+/t26-,27+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387065
PNG
(CHEMBL2047037)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COCCCCCNC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C29H42N4O6S/c1-20(2)22-10-8-9-21(13-22)17-30-18-27(34)26-19-39-12-7-5-6-11-31-28(35)23-14-24(29(36)32-26)16-25(15-23)33(3)40(4,37)38/h8-10,13-16,20,26-27,30,34H,5-7,11-12,17-19H2,1-4H3,(H,31,35)(H,32,36)/t26-,27+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387064
PNG
(CHEMBL2047038)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COCCCCCCNC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C30H44N4O6S/c1-21(2)23-11-9-10-22(14-23)18-31-19-28(35)27-20-40-13-8-6-5-7-12-32-29(36)24-15-25(30(37)33-27)17-26(16-24)34(3)41(4,38)39/h9-11,14-17,21,27-28,31,35H,5-8,12-13,18-20H2,1-4H3,(H,32,36)(H,33,37)/t27-,28+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387065
PNG
(CHEMBL2047037)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COCCCCCNC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C29H42N4O6S/c1-20(2)22-10-8-9-21(13-22)17-30-18-27(34)26-19-39-12-7-5-6-11-31-28(35)23-14-24(29(36)32-26)16-25(15-23)33(3)40(4,37)38/h8-10,13-16,20,26-27,30,34H,5-7,11-12,17-19H2,1-4H3,(H,31,35)(H,32,36)/t26-,27+/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387053
PNG
(CHEMBL2047035)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\CCCNC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c1 |r,t:17|
Show InChI InChI=1S/C30H42N4O6S/c1-21(2)23-11-9-10-22(14-23)18-31-19-28(35)27-20-40-13-8-6-5-7-12-32-29(36)24-15-25(30(37)33-27)17-26(16-24)34(3)41(4,38)39/h6,8-11,14-17,21,27-28,31,35H,5,7,12-13,18-20H2,1-4H3,(H,32,36)(H,33,37)/b8-6+/t27-,28+/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387058
PNG
(CHEMBL2047045)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c2ccccc2)c1 |r,t:17|
Show InChI InChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31+,32-/m1/s1
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n/an/a 78n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387058
PNG
(CHEMBL2047045)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c2ccccc2)c1 |r,t:17|
Show InChI InChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31+,32-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387053
PNG
(CHEMBL2047035)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\CCCNC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c1 |r,t:17|
Show InChI InChI=1S/C30H42N4O6S/c1-21(2)23-11-9-10-22(14-23)18-31-19-28(35)27-20-40-13-8-6-5-7-12-32-29(36)24-15-25(30(37)33-27)17-26(16-24)34(3)41(4,38)39/h6,8-11,14-17,21,27-28,31,35H,5,7,12-13,18-20H2,1-4H3,(H,32,36)(H,33,37)/b8-6+/t27-,28+/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387060
PNG
(CHEMBL2047043)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\CCNC(=O)c3cc(C)cc(c3)C(=O)N2)c1 |r,t:17|
Show InChI InChI=1S/C28H37N3O4/c1-19(2)22-9-7-8-21(14-22)16-29-17-26(32)25-18-35-11-6-4-5-10-30-27(33)23-12-20(3)13-24(15-23)28(34)31-25/h4,6-9,12-15,19,25-26,29,32H,5,10-11,16-18H2,1-3H3,(H,30,33)(H,31,34)/b6-4+/t25-,26+/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387063
PNG
(CHEMBL2047040)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@H](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c2ccccc2)c1 |r,t:17|
Show InChI InChI=1S/C35H44N4O6S/c1-24(2)27-14-10-11-25(17-27)21-36-22-33(40)32-23-45-16-9-8-15-31(26-12-6-5-7-13-26)37-34(41)28-18-29(35(42)38-32)20-30(19-28)39(3)46(4,43)44/h5-14,17-20,24,31-33,36,40H,15-16,21-23H2,1-4H3,(H,37,41)(H,38,42)/b9-8+/t31-,32-,33+/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387055
PNG
(CHEMBL2047032)
Show SMILES CN(c1cc2cc(c1)C(=O)N[C@@H](COC\C=C\CCNC2=O)[C@H](O)CNCc1ccccc1)S(C)(=O)=O |r,t:16|
Show InChI InChI=1S/C26H34N4O6S/c1-30(37(2,34)35)22-14-20-13-21(15-22)26(33)29-23(18-36-12-8-4-7-11-28-25(20)32)24(31)17-27-16-19-9-5-3-6-10-19/h3-6,8-10,13-15,23-24,27,31H,7,11-12,16-18H2,1-2H3,(H,28,32)(H,29,33)/b8-4+/t23-,24+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387063
PNG
(CHEMBL2047040)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@H](NC(=O)c3cc(cc(c3)C(=O)N2)N(C)S(C)(=O)=O)c2ccccc2)c1 |r,t:17|
Show InChI InChI=1S/C35H44N4O6S/c1-24(2)27-14-10-11-25(17-27)21-36-22-33(40)32-23-45-16-9-8-15-31(26-12-6-5-7-13-26)37-34(41)28-18-29(35(42)38-32)20-30(19-28)39(3)46(4,43)44/h5-14,17-20,24,31-33,36,40H,15-16,21-23H2,1-4H3,(H,37,41)(H,38,42)/b9-8+/t31-,32-,33+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387060
PNG
(CHEMBL2047043)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\CCNC(=O)c3cc(C)cc(c3)C(=O)N2)c1 |r,t:17|
Show InChI InChI=1S/C28H37N3O4/c1-19(2)22-9-7-8-21(14-22)16-29-17-26(32)25-18-35-11-6-4-5-10-30-27(33)23-12-20(3)13-24(15-23)28(34)31-25/h4,6-9,12-15,19,25-26,29,32H,5,10-11,16-18H2,1-3H3,(H,30,33)(H,31,34)/b6-4+/t25-,26+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387055
PNG
(CHEMBL2047032)
Show SMILES CN(c1cc2cc(c1)C(=O)N[C@@H](COC\C=C\CCNC2=O)[C@H](O)CNCc1ccccc1)S(C)(=O)=O |r,t:16|
Show InChI InChI=1S/C26H34N4O6S/c1-30(37(2,34)35)22-14-20-13-21(15-22)26(33)29-23(18-36-12-8-4-7-11-28-25(20)32)24(31)17-27-16-19-9-5-3-6-10-19/h3-6,8-10,13-15,23-24,27,31H,7,11-12,16-18H2,1-2H3,(H,28,32)(H,29,33)/b8-4+/t23-,24+/m0/s1
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n/an/a 560n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387059
PNG
(CHEMBL2047044)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c2ccccc2)c1 |r,t:17|
Show InChI InChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31-,32+/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387059
PNG
(CHEMBL2047044)
Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c2ccccc2)c1 |r,t:17|
Show InChI InChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31-,32+/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387052
PNG
(CHEMBL2047036)
Show SMILES CN(c1cc2cc(c1)C(=O)N[C@@H](COCCCCCNC2=O)[C@H](O)CNCc1ccccc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C26H36N4O6S/c1-30(37(2,34)35)22-14-20-13-21(15-22)26(33)29-23(18-36-12-8-4-7-11-28-25(20)32)24(31)17-27-16-19-9-5-3-6-10-19/h3,5-6,9-10,13-15,23-24,27,31H,4,7-8,11-12,16-18H2,1-2H3,(H,28,32)(H,29,33)/t23-,24+/m0/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387061
PNG
(CHEMBL2047042)
Show SMILES Cc1cc2cc(c1)C(=O)N[C@@H](COC\C=C\CCNC2=O)[C@H](O)CNCc1ccccc1 |r,t:15|
Show InChI InChI=1S/C25H31N3O4/c1-18-12-20-14-21(13-18)25(31)28-22(17-32-11-7-3-6-10-27-24(20)30)23(29)16-26-15-19-8-4-2-5-9-19/h2-5,7-9,12-14,22-23,26,29H,6,10-11,15-17H2,1H3,(H,27,30)(H,28,31)/b7-3+/t22-,23+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387061
PNG
(CHEMBL2047042)
Show SMILES Cc1cc2cc(c1)C(=O)N[C@@H](COC\C=C\CCNC2=O)[C@H](O)CNCc1ccccc1 |r,t:15|
Show InChI InChI=1S/C25H31N3O4/c1-18-12-20-14-21(13-18)25(31)28-22(17-32-11-7-3-6-10-27-24(20)30)23(29)16-26-15-19-8-4-2-5-9-19/h2-5,7-9,12-14,22-23,26,29H,6,10-11,15-17H2,1H3,(H,27,30)(H,28,31)/b7-3+/t22-,23+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50387052
PNG
(CHEMBL2047036)
Show SMILES CN(c1cc2cc(c1)C(=O)N[C@@H](COCCCCCNC2=O)[C@H](O)CNCc1ccccc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C26H36N4O6S/c1-30(37(2,34)35)22-14-20-13-21(15-22)26(33)29-23(18-36-12-8-4-7-11-28-25(20)32)24(31)17-27-16-19-9-5-3-6-10-19/h3,5-6,9-10,13-15,23-24,27,31H,4,7-8,11-12,16-18H2,1-2H3,(H,28,32)(H,29,33)/t23-,24+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...

Bioorg Med Chem 20: 4377-89 (2012)


Article DOI: 10.1016/j.bmc.2012.05.039
BindingDB Entry DOI: 10.7270/Q2N29Z06
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%