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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50031663   
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))		BDBM50316864
PNG
(CHEMBL1099361 | [(2R,4S,5S)-5-(N-Boc-L-leucyl-L-ph...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C34H58N4O6/c1-21(2)16-26(29(39)18-24(7)30(40)35-20-23(5)6)36-32(42)28(19-25-14-12-11-13-15-25)37-31(41)27(17-22(3)4)38-33(43)44-34(8,9)10/h11-15,21-24,26-29,39H,16-20H2,1-10H3,(H,35,40)(H,36,42)(H,37,41)(H,38,43)/t24-,26+,27+,28+,29+/m1/s1
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n/an/a 2.31E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins

Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50316861
PNG
(CHEMBL1099022 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C30H41N5O8/c1-18(2)14-25(27(36)15-20(5)28(37)31-17-19(3)4)32-30(39)26(16-21-6-10-23(11-7-21)34(40)41)33-29(38)22-8-12-24(13-9-22)35(42)43/h6-13,18-20,25-27,36H,14-17H2,1-5H3,(H,31,37)(H,32,39)(H,33,38)/t20-,25+,26+,27+/m1/s1
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n/an/a 2.64E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins

Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50316860
PNG
((2R,4S,5S)-4-hydroxy-N-isobutyl-2,7-dimethyl-5-((S...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)\C=C\c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C33H43F3N4O6/c1-20(2)16-27(29(41)17-22(5)31(43)37-19-21(3)4)39-32(44)28(18-24-8-13-26(14-9-24)40(45)46)38-30(42)15-10-23-6-11-25(12-7-23)33(34,35)36/h6-15,20-22,27-29,41H,16-19H2,1-5H3,(H,37,43)(H,38,42)(H,39,44)/b15-10+/t22-,27+,28+,29+/m1/s1
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n/an/a 3.79E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins

Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50316862
PNG
(CHEMBL1099023 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES COc1ccc(cc1OC)C(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C32H46N4O8/c1-19(2)14-25(27(37)15-21(5)30(38)33-18-20(3)4)34-32(40)26(16-22-8-11-24(12-9-22)36(41)42)35-31(39)23-10-13-28(43-6)29(17-23)44-7/h8-13,17,19-21,25-27,37H,14-16,18H2,1-7H3,(H,33,38)(H,34,40)(H,35,39)/t21-,25+,26+,27+/m1/s1
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n/an/a 3.81E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins

Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50316863
PNG
(2,4-dichloro-N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(iso...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C30H40Cl2N4O6/c1-17(2)12-25(27(37)13-19(5)28(38)33-16-18(3)4)34-30(40)26(14-20-6-9-22(10-7-20)36(41)42)35-29(39)23-11-8-21(31)15-24(23)32/h6-11,15,17-19,25-27,37H,12-14,16H2,1-5H3,(H,33,38)(H,34,40)(H,35,39)/t19-,25+,26+,27+/m1/s1
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n/an/a 4.24E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins

Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50316867
PNG
(CHEMBL1086716 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C34H45N3O4/c1-22(2)18-29(31(38)19-24(5)32(39)35-21-23(3)4)36-34(41)30(20-25-12-7-6-8-13-25)37-33(40)28-17-11-15-26-14-9-10-16-27(26)28/h6-17,22-24,29-31,38H,18-21H2,1-5H3,(H,35,39)(H,36,41)(H,37,40)/t24-,29+,30+,31+/m1/s1
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n/an/a 4.67E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins

Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50316865
PNG
(CHEMBL1087609 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C30H43N3O4/c1-20(2)16-25(27(34)17-22(5)28(35)31-19-21(3)4)32-30(37)26(18-23-12-8-6-9-13-23)33-29(36)24-14-10-7-11-15-24/h6-15,20-22,25-27,34H,16-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t22-,25+,26+,27+/m1/s1
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n/an/a 6.93E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins

Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50316858
PNG
(CHEMBL1088138 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C31H43N3O6/c1-19(2)13-24(26(35)14-21(5)29(36)32-17-20(3)4)33-31(38)25(15-22-9-7-6-8-10-22)34-30(37)23-11-12-27-28(16-23)40-18-39-27/h6-12,16,19-21,24-26,35H,13-15,17-18H2,1-5H3,(H,32,36)(H,33,38)(H,34,37)/t21-,24+,25+,26+/m1/s1
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n/an/a 8.07E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins

Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50316866
PNG
(CHEMBL1087736 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C30H42N4O6/c1-19(2)15-25(27(35)16-21(5)28(36)31-18-20(3)4)32-30(38)26(17-22-9-7-6-8-10-22)33-29(37)23-11-13-24(14-12-23)34(39)40/h6-14,19-21,25-27,35H,15-18H2,1-5H3,(H,31,36)(H,32,38)(H,33,37)/t21-,25+,26+,27+/m1/s1
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n/an/a 1.57E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins

Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50316859
PNG
(CHEMBL1098682 | [(2R,4S,5S)-5-[N-(4-trifluoromethy...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C33H44F3N3O4/c1-21(2)17-27(29(40)18-23(5)31(42)37-20-22(3)4)39-32(43)28(19-25-9-7-6-8-10-25)38-30(41)16-13-24-11-14-26(15-12-24)33(34,35)36/h6-16,21-23,27-29,40H,17-20H2,1-5H3,(H,37,42)(H,38,41)(H,39,43)/b16-13+/t23-,27+,28+,29+/m1/s1
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n/an/a 1.95E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins

Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair