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PubMed code 20381362

Compile data set for download or QSAR
Found 8 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))
BDBM50188338
PNG
(CHEMBL411711 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C36H48N14O6/c1-20(2)28(42-32(52)25(37)19-38-36(56)31-45-49-50-46-31)34(54)41-27(17-22-12-7-4-8-13-22)33(53)40-26(16-21-10-5-3-6-11-21)29(51)35(55)39-24-15-9-14-23(18-24)30-43-47-48-44-30/h3,5-6,9-11,14-15,18,20,22,25-29,51H,4,7-8,12-13,16-17,19,37H2,1-2H3,(H,38,56)(H,39,55)(H,40,53)(H,41,54)(H,42,52)(H,43,44,47,48)(H,45,46,49,50)/t25-,26-,27-,28-,29+/m0/s1
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PubMed
n/an/a 3.30n/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))
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))
BDBM50234178
PNG
(CHEMBL255838 | N-((S)-3-((S)-1-((S)-1-((2S,3R)-4-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C39H49FN12O8/c1-20(2)29(46-33(54)25(41)19-42-36(57)30-28(40)35(56)48-39(60)47-30)37(58)45-27(17-22-12-7-4-8-13-22)34(55)44-26(16-21-10-5-3-6-11-21)31(53)38(59)43-24-15-9-14-23(18-24)32-49-51-52-50-32/h3,5-6,9-11,14-15,18,20,22,25-27,29,31,53H,4,7-8,12-13,16-17,19,41H2,1-2H3,(H,42,57)(H,43,59)(H,44,55)(H,45,58)(H,46,54)(H2,47,48,56,60)(H,49,50,51,52)/t25-,26-,27-,29-,31+/m0/s1
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n/an/a 5.60n/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))
BDBM50188339
PNG
(CHEMBL380381 | 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)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C36H45FN12O8/c1-17(2)13-24(42-34(55)26(18(3)4)43-30(51)22(38)16-39-33(54)27-25(37)32(53)45-36(57)44-27)31(52)41-23(14-19-9-6-5-7-10-19)28(50)35(56)40-21-12-8-11-20(15-21)29-46-48-49-47-29/h5-12,15,17-18,22-24,26,28,50H,13-14,16,38H2,1-4H3,(H,39,54)(H,40,56)(H,41,52)(H,42,55)(H,43,51)(H2,44,45,53,57)(H,46,47,48,49)/t22-,23-,24-,26-,28+/m0/s1
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n/an/a 6.5n/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))
BDBM50317669
PNG
(CHEMBL1094659 | 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)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nc(=O)o[nH]1
Show InChI InChI=1S/C37H45FN10O10/c1-17(2)13-24(43-34(54)26(18(3)4)44-30(50)22(39)16-40-33(53)27-25(38)32(52)47-36(56)45-27)31(51)42-23(14-19-9-6-5-7-10-19)28(49)35(55)41-21-12-8-11-20(15-21)29-46-37(57)58-48-29/h5-12,15,17-18,22-24,26,28,49H,13-14,16,39H2,1-4H3,(H,40,53)(H,41,55)(H,42,51)(H,43,54)(H,44,50)(H,46,48,57)(H2,45,47,52,56)/t22-,23-,24-,26-,28+/m0/s1
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n/an/a 7.90n/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))
BDBM50317671
PNG
(CHEMBL1094663 | 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)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nc(=S)o[nH]1
Show InChI InChI=1S/C37H45FN10O9S/c1-17(2)13-24(43-34(54)26(18(3)4)44-30(50)22(39)16-40-33(53)27-25(38)32(52)47-36(56)45-27)31(51)42-23(14-19-9-6-5-7-10-19)28(49)35(55)41-21-12-8-11-20(15-21)29-46-37(58)57-48-29/h5-12,15,17-18,22-24,26,28,49H,13-14,16,39H2,1-4H3,(H,40,53)(H,41,55)(H,42,51)(H,43,54)(H,44,50)(H,46,48,58)(H2,45,47,52,56)/t22-,23-,24-,26-,28+/m0/s1
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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))
BDBM50317670
PNG
(CHEMBL1094660 | 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)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nc(=O)o[nH]1
Show InChI InChI=1S/C39H48N8O10/c1-20(2)15-29(44-37(54)31(21(3)4)45-35(52)27(40)19-41-34(51)26-18-25(48)13-14-30(26)49)36(53)43-28(16-22-9-6-5-7-10-22)32(50)38(55)42-24-12-8-11-23(17-24)33-46-39(56)57-47-33/h5-14,17-18,20-21,27-29,31-32,48-50H,15-16,19,40H2,1-4H3,(H,41,51)(H,42,55)(H,43,53)(H,44,54)(H,45,52)(H,46,47,56)/t27-,28-,29-,31-,32+/m0/s1
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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))
BDBM50317672
PNG
(CHEMBL1094664 | 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)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nc(=S)o[nH]1
Show InChI InChI=1S/C39H48N8O9S/c1-20(2)15-29(44-37(54)31(21(3)4)45-35(52)27(40)19-41-34(51)26-18-25(48)13-14-30(26)49)36(53)43-28(16-22-9-6-5-7-10-22)32(50)38(55)42-24-12-8-11-23(17-24)33-46-39(57)56-47-33/h5-14,17-18,20-21,27-29,31-32,48-50H,15-16,19,40H2,1-4H3,(H,41,51)(H,42,55)(H,43,53)(H,44,54)(H,45,52)(H,46,47,57)/t27-,28-,29-,31-,32+/m0/s1
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n/an/a 11n/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
* indicates data uncertainty>20%