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24 similar compounds to monomer 50333404

Compile data set for download or QSAR
Wt: 708.7
BDBM50157439
Wt: 752.7
BDBM50157441
Wt: 732.7
BDBM50182871
Wt: 723.7
BDBM50333389
Wt: 723.7
BDBM50333390
Wt: 618.6
BDBM50333391
Wt: 604.6
BDBM50333392
Wt: 618.6
BDBM50333395
Wt: 605.6
BDBM50333396
Wt: 602.6
BDBM50333397
Wt: 602.6
BDBM50333398
Wt: 603.6
BDBM50333399
Wt: 603.6
BDBM50333400
Wt: 708.7
BDBM50333402
Wt: 722.7
BDBM50333403
Displayed 1 to 15 (of 24 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 30 hits for monomerid = 50157439,50157441,50182871,50333389,50333390,50333391,50333392,50333395,50333396,50333397,50333398,50333399,50333400,50333402,50333403   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157439
PNG
(3-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-secretase 1 (BACE1)


Bioorg Med Chem Lett 15: 211-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.090
BindingDB Entry DOI: 10.7270/Q2FN15Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157441
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kobe Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Bioorg Med Chem Lett 25: 1572-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.016
BindingDB Entry DOI: 10.7270/Q2Z89F36
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182871
PNG
(CHEMBL381826 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C33H44N14O6/c1-17(2)13-24(38-31(51)25(18(3)4)39-29(49)22(34)16-35-33(53)28-42-46-47-43-28)30(50)37-23(14-19-9-6-5-7-10-19)26(48)32(52)36-21-12-8-11-20(15-21)27-40-44-45-41-27/h5-12,15,17-18,22-26,48H,13-14,16,34H2,1-4H3,(H,35,53)(H,36,52)(H,37,50)(H,38,51)(H,39,49)(H,40,41,44,45)(H,42,43,46,47)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 16: 2380-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.108
BindingDB Entry DOI: 10.7270/Q2TD9WXG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157441
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 16: 2380-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.108
BindingDB Entry DOI: 10.7270/Q2TD9WXG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157439
PNG
(3-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 16: 2380-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.108
BindingDB Entry DOI: 10.7270/Q2TD9WXG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182871
PNG
(CHEMBL381826 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C33H44N14O6/c1-17(2)13-24(38-31(51)25(18(3)4)39-29(49)22(34)16-35-33(53)28-42-46-47-43-28)30(50)37-23(14-19-9-6-5-7-10-19)26(48)32(52)36-21-12-8-11-20(15-21)27-40-44-45-41-27/h5-12,15,17-18,22-26,48H,13-14,16,34H2,1-4H3,(H,35,53)(H,36,52)(H,37,50)(H,38,51)(H,39,49)(H,40,41,44,45)(H,42,43,46,47)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1


Bioorg Med Chem Lett 16: 4354-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.046
BindingDB Entry DOI: 10.7270/Q26M36F4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157441
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 18: 1643-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.056
BindingDB Entry DOI: 10.7270/Q2J38S96
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157439
PNG
(3-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 18: 1643-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.056
BindingDB Entry DOI: 10.7270/Q2J38S96
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182871
PNG
(CHEMBL381826 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C33H44N14O6/c1-17(2)13-24(38-31(51)25(18(3)4)39-29(49)22(34)16-35-33(53)28-42-46-47-43-28)30(50)37-23(14-19-9-6-5-7-10-19)26(48)32(52)36-21-12-8-11-20(15-21)27-40-44-45-41-27/h5-12,15,17-18,22-26,48H,13-14,16,34H2,1-4H3,(H,35,53)(H,36,52)(H,37,50)(H,38,51)(H,39,49)(H,40,41,44,45)(H,42,43,46,47)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 18: 1643-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.056
BindingDB Entry DOI: 10.7270/Q2J38S96
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182871
PNG
(CHEMBL381826 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C33H44N14O6/c1-17(2)13-24(38-31(51)25(18(3)4)39-29(49)22(34)16-35-33(53)28-42-46-47-43-28)30(50)37-23(14-19-9-6-5-7-10-19)26(48)32(52)36-21-12-8-11-20(15-21)27-40-44-45-41-27/h5-12,15,17-18,22-26,48H,13-14,16,34H2,1-4H3,(H,35,53)(H,36,52)(H,37,50)(H,38,51)(H,39,49)(H,40,41,44,45)(H,42,43,46,47)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem 18: 3175-86 (2010)


Article DOI: 10.1016/j.bmc.2010.03.032
BindingDB Entry DOI: 10.7270/Q26M36ZV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333392
PNG
(3-{3-[(S)-2-((S)-2-{(S)-2-Amino-3-[(2H-tetrazole-5...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NCC(O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C25H36N10O8/c1-11(2)17(22(39)28-10-16(36)21(38)29-14-7-5-6-13(8-14)25(42)43)31-23(40)18(12(3)4)30-20(37)15(26)9-27-24(41)19-32-34-35-33-19/h5-8,11-12,15-18,36H,9-10,26H2,1-4H3,(H,27,41)(H,28,39)(H,29,38)(H,30,37)(H,31,40)(H,42,43)(H,32,33,34,35)/t15-,16?,17-,18-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333395
PNG
(3-{3-[(S)-2-((S)-2-{(R)-2-Amino-3-[(2H-tetrazole-5...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NCC(O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H38N10O8/c1-12(2)8-17(22(39)29-11-18(37)23(40)30-15-7-5-6-14(9-15)26(43)44)31-24(41)19(13(3)4)32-21(38)16(27)10-28-25(42)20-33-35-36-34-20/h5-7,9,12-13,16-19,37H,8,10-11,27H2,1-4H3,(H,28,42)(H,29,39)(H,30,40)(H,31,41)(H,32,38)(H,43,44)(H,33,34,35,36)/t16-,17+,18?,19+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333396
PNG
(3-{2-Hydroxy-3-[(S)-2-((S)-2-{(R)-3-hydroxy-2-[(2H...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nnn[nH]1)C(C)C)C(=O)NCC(O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C25H35N9O9/c1-11(2)17(22(39)26-9-16(36)21(38)27-14-7-5-6-13(8-14)25(42)43)30-23(40)18(12(3)4)29-20(37)15(10-35)28-24(41)19-31-33-34-32-19/h5-8,11-12,15-18,35-36H,9-10H2,1-4H3,(H,26,39)(H,27,38)(H,28,41)(H,29,37)(H,30,40)(H,42,43)(H,31,32,33,34)/t15-,16?,17+,18+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333389
PNG
(3-(2-Hydroxy-2-{[(S)-2-((S)-2-{(R)-3-hydroxy-2-[(2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nnn[nH]1)C(C)C)C(=O)NCC(O)(CCc1ccccc1)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C34H45N9O9/c1-19(2)15-24(37-30(47)26(20(3)4)39-29(46)25(17-44)38-31(48)27-40-42-43-41-27)28(45)35-18-34(52,14-13-21-9-6-5-7-10-21)33(51)36-23-12-8-11-22(16-23)32(49)50/h5-12,16,19-20,24-26,44,52H,13-15,17-18H2,1-4H3,(H,35,45)(H,36,51)(H,37,47)(H,38,48)(H,39,46)(H,49,50)(H,40,41,42,43)/t24-,25+,26-,34?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333390
PNG
(3-(2-Hydroxy-2-{[(S)-2-((S)-2-{(S)-3-hydroxy-2-[(2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)c1nnn[nH]1)C(C)C)C(=O)NCC(O)(CCc1ccccc1)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C34H45N9O9/c1-19(2)15-24(37-30(47)26(20(3)4)39-29(46)25(17-44)38-31(48)27-40-42-43-41-27)28(45)35-18-34(52,14-13-21-9-6-5-7-10-21)33(51)36-23-12-8-11-22(16-23)32(49)50/h5-12,16,19-20,24-26,44,52H,13-15,17-18H2,1-4H3,(H,35,45)(H,36,51)(H,37,47)(H,38,48)(H,39,46)(H,49,50)(H,40,41,42,43)/t24-,25-,26-,34?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333391
PNG
(3-{3-[(S)-2-((S)-2-{(S)-2-Amino-3-[(2H-tetrazole-5...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NCC(O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H38N10O8/c1-12(2)8-17(22(39)29-11-18(37)23(40)30-15-7-5-6-14(9-15)26(43)44)31-24(41)19(13(3)4)32-21(38)16(27)10-28-25(42)20-33-35-36-34-20/h5-7,9,12-13,16-19,37H,8,10-11,27H2,1-4H3,(H,28,42)(H,29,39)(H,30,40)(H,31,41)(H,32,38)(H,43,44)(H,33,34,35,36)/t16-,17-,18?,19-/m0/s1
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n/an/a 440n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157439
PNG
(3-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333399
PNG
(3-{3-[(S)-2-((S)-2-{(R)-3-Hydroxy-2-[(2H-tetrazole...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nnn[nH]1)C(C)C)C(=O)NCCC(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H37N9O8/c1-13(2)10-17(22(38)27-9-8-19(37)28-16-7-5-6-15(11-16)26(42)43)29-24(40)20(14(3)4)31-23(39)18(12-36)30-25(41)21-32-34-35-33-21/h5-7,11,13-14,17-18,20,36H,8-10,12H2,1-4H3,(H,27,38)(H,28,37)(H,29,40)(H,30,41)(H,31,39)(H,42,43)(H,32,33,34,35)/t17-,18+,20-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333402
PNG
(3-{3-[(S)-2-((S)-2-{(S)-2-Amino-3-[(2H-tetrazole-5...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NCC(O)(Cc1ccccc1)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-18(2)13-24(38-29(46)25(19(3)4)39-27(44)23(34)16-35-30(47)26-40-42-43-41-26)28(45)36-17-33(51,15-20-9-6-5-7-10-20)32(50)37-22-12-8-11-21(14-22)31(48)49/h5-12,14,18-19,23-25,51H,13,15-17,34H2,1-4H3,(H,35,47)(H,36,45)(H,37,50)(H,38,46)(H,39,44)(H,48,49)(H,40,41,42,43)/t23-,24-,25-,33?/m0/s1
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n/an/a 430n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333403
PNG
(3-(2-{[(S)-2-((S)-2-{(S)-2-Amino-3-[(2H-tetrazole-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NCC(O)(CCc1ccccc1)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C34H46N10O8/c1-19(2)15-25(39-30(47)26(20(3)4)40-28(45)24(35)17-36-31(48)27-41-43-44-42-27)29(46)37-18-34(52,14-13-21-9-6-5-7-10-21)33(51)38-23-12-8-11-22(16-23)32(49)50/h5-12,16,19-20,24-26,52H,13-15,17-18,35H2,1-4H3,(H,36,48)(H,37,46)(H,38,51)(H,39,47)(H,40,45)(H,49,50)(H,41,42,43,44)/t24-,25-,26-,34?/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333397
PNG
(3-{3-[(S)-2-((S)-2-{(S)-2-Amino-3-[(2H-tetrazole-5...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NCCC(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H38N10O7/c1-13(2)10-18(23(39)28-9-8-19(37)30-16-7-5-6-15(11-16)26(42)43)31-24(40)20(14(3)4)32-22(38)17(27)12-29-25(41)21-33-35-36-34-21/h5-7,11,13-14,17-18,20H,8-10,12,27H2,1-4H3,(H,28,39)(H,29,41)(H,30,37)(H,31,40)(H,32,38)(H,42,43)(H,33,34,35,36)/t17-,18-,20-/m0/s1
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n/an/a 870n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333398
PNG
(3-{3-[(S)-2-((S)-2-{(R)-2-Amino-3-[(2H-tetrazole-5...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)NCCC(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H38N10O7/c1-13(2)10-18(23(39)28-9-8-19(37)30-16-7-5-6-15(11-16)26(42)43)31-24(40)20(14(3)4)32-22(38)17(27)12-29-25(41)21-33-35-36-34-21/h5-7,11,13-14,17-18,20H,8-10,12,27H2,1-4H3,(H,28,39)(H,29,41)(H,30,37)(H,31,40)(H,32,38)(H,42,43)(H,33,34,35,36)/t17-,18+,20+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50333400
PNG
(3-{3-[(S)-2-((S)-2-{(S)-3-Hydroxy-2-[(2H-tetrazole...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)c1nnn[nH]1)C(C)C)C(=O)NCCC(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H37N9O8/c1-13(2)10-17(22(38)27-9-8-19(37)28-16-7-5-6-15(11-16)26(42)43)29-24(40)20(14(3)4)31-23(39)18(12-36)30-25(41)21-32-34-35-33-21/h5-7,11,13-14,17-18,20,36H,8-10,12H2,1-4H3,(H,27,38)(H,28,37)(H,29,40)(H,30,41)(H,31,39)(H,42,43)(H,32,33,34,35)/t17-,18-,20-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 145-55 (2011)


Article DOI: 10.1016/j.bmc.2010.11.042
BindingDB Entry DOI: 10.7270/Q2SB461N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157441
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 5238-46 (2011)


Article DOI: 10.1016/j.bmc.2011.07.002
BindingDB Entry DOI: 10.7270/Q20Z73NP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157439
PNG
(3-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem 19: 5238-46 (2011)


Article DOI: 10.1016/j.bmc.2011.07.002
BindingDB Entry DOI: 10.7270/Q20Z73NP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157441
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 22: 1130-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.102
BindingDB Entry DOI: 10.7270/Q2BZ66GD
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157439
PNG
(3-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 22: 1130-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.102
BindingDB Entry DOI: 10.7270/Q2BZ66GD
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157439
PNG
(3-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1
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PubMed
n/an/a 8.20n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1649-53 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.058
BindingDB Entry DOI: 10.7270/Q2PV6M6V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157441
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1649-53 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.058
BindingDB Entry DOI: 10.7270/Q2PV6M6V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157441
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-secretase 1 (BACE1)


Bioorg Med Chem Lett 15: 211-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.090
BindingDB Entry DOI: 10.7270/Q2FN15Q2
More data for this
Ligand-Target Pair