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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50028145   
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))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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n/an/a 71n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276557
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C42H52FN5O5S/c1-30(34-14-16-37(43)17-15-34)45-41(50)35-25-36(27-38(26-35)47(2)54(3,52)53)42(51)46-39(24-32-10-6-4-7-11-32)40(49)28-44-21-18-31-19-22-48(23-20-31)29-33-12-8-5-9-13-33/h4-17,25-27,30-31,39-40,44,49H,18-24,28-29H2,1-3H3,(H,45,50)(H,46,51)/t30-,39+,40-/m1/s1
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n/an/a 222n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16689
PNG
(1,3,5-trisubstituted aromatic scaffold, 2a | 1-N-[...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)29-26(33)21-14-22(16-25(15-21)31(2)37(3,35)36)27(34)30-24(17-32)13-19-7-5-4-6-8-19/h4-12,14-16,18,24,32H,13,17H2,1-3H3,(H,29,33)(H,30,34)/t18-,24+/m1/s1
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n/an/a 462n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276552
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[(1-benzylpipe...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C40H49N5O5S/c1-29(32-17-11-6-12-18-32)42-39(47)33-24-34(26-36(25-33)44(2)51(3,49)50)40(48)43-37(23-30-13-7-4-8-14-30)38(46)27-41-35-19-21-45(22-20-35)28-31-15-9-5-10-16-31/h4-18,24-26,29,35,37-38,41,46H,19-23,27-28H2,1-3H3,(H,42,47)(H,43,48)/t29-,37+,38-/m1/s1
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n/an/a 511n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276554
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C42H53N5O5S/c1-31(35-17-11-6-12-18-35)44-41(49)36-26-37(28-38(27-36)46(2)53(3,51)52)42(50)45-39(25-33-13-7-4-8-14-33)40(48)29-43-22-19-32-20-23-47(24-21-32)30-34-15-9-5-10-16-34/h4-18,26-28,31-32,39-40,43,48H,19-25,29-30H2,1-3H3,(H,44,49)(H,45,50)/t31-,39+,40-/m1/s1
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n/an/a 567n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276539
PNG
(CHEMBL509294 | N-{(4S,5S,7R)-2-[7-(1-Benzylpiperid...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)NCC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C41H56FN5O6S/c1-27(2)20-37(38(48)21-28(3)39(49)43-25-30-16-18-47(19-17-30)26-31-10-8-7-9-11-31)45-41(51)34-22-33(23-36(24-34)46(5)54(6,52)53)40(50)44-29(4)32-12-14-35(42)15-13-32/h7-15,22-24,27-30,37-38,48H,16-21,25-26H2,1-6H3,(H,43,49)(H,44,50)(H,45,51)/t28-,29-,37+,38+/m1/s1
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n/an/a 616n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276555
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[(1-benzylpipe...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C40H48FN5O5S/c1-28(31-14-16-34(41)17-15-31)43-39(48)32-23-33(25-36(24-32)45(2)52(3,50)51)40(49)44-37(22-29-10-6-4-7-11-29)38(47)26-42-35-18-20-46(21-19-35)27-30-12-8-5-9-13-30/h4-17,23-25,28,35,37-38,42,47H,18-22,26-27H2,1-3H3,(H,43,48)(H,44,49)/t28-,37+,38-/m1/s1
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n/an/a 771n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276540
PNG
(CHEMBL454559 | N-{(4S,5S,7R)-2-[7-(1-Benzylpiperid...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)NCCC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C42H58FN5O6S/c1-28(2)22-38(39(49)23-29(3)40(50)44-19-16-31-17-20-48(21-18-31)27-32-10-8-7-9-11-32)46-42(52)35-24-34(25-37(26-35)47(5)55(6,53)54)41(51)45-30(4)33-12-14-36(43)15-13-33/h7-15,24-26,28-31,38-39,49H,16-23,27H2,1-6H3,(H,44,50)(H,45,51)(H,46,52)/t29-,30-,38+,39+/m1/s1
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n/an/a 1.34E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276538
PNG
(CHEMBL502753 | N-[(4S,5S,7R)-7-(1-Benzylpiperidin-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)NC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C40H54FN5O6S/c1-26(2)20-36(37(47)21-27(3)38(48)43-34-16-18-46(19-17-34)25-29-10-8-7-9-11-29)44-40(50)32-22-31(23-35(24-32)45(5)53(6,51)52)39(49)42-28(4)30-12-14-33(41)15-13-30/h7-15,22-24,26-28,34,36-37,47H,16-21,25H2,1-6H3,(H,42,49)(H,43,48)(H,44,50)/t27-,28-,36+,37+/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276542
PNG
(CHEMBL503136 | N-{(4S,5S,7R)-2-[7-(1-Benzylpiperid...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)NC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C40H55N5O6S/c1-27(2)21-36(37(46)22-28(3)38(47)42-34-17-19-45(20-18-34)26-30-13-9-7-10-14-30)43-40(49)33-23-32(24-35(25-33)44(5)52(6,50)51)39(48)41-29(4)31-15-11-8-12-16-31/h7-16,23-25,27-29,34,36-37,46H,17-22,26H2,1-6H3,(H,41,48)(H,42,47)(H,43,49)/t28-,29-,36+,37+/m1/s1
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n/an/a 1.54E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276558
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C40H57N5O5S/c1-5-21-45(22-6-2)40(48)35-26-34(27-36(28-35)43(3)51(4,49)50)39(47)42-37(25-32-13-9-7-10-14-32)38(46)29-41-20-17-31-18-23-44(24-19-31)30-33-15-11-8-12-16-33/h7-16,26-28,31,37-38,41,46H,5-6,17-25,29-30H2,1-4H3,(H,42,47)/t37-,38+/m0/s1
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n/an/a 2.39E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276560
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C40H46FN5O5/c1-28(32-12-14-35(41)15-13-32)43-39(48)33-23-34(25-36(24-33)46(50)51)40(49)44-37(22-30-8-4-2-5-9-30)38(47)26-42-19-16-29-17-20-45(21-18-29)27-31-10-6-3-7-11-31/h2-15,23-25,28-29,37-38,42,47H,16-22,26-27H2,1H3,(H,43,48)(H,44,49)/t28-,37+,38-/m1/s1
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n/an/a 2.68E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276556
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[(1-benzylpipe...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C41H50FN5O5S/c1-29(33-14-16-36(42)17-15-33)44-40(49)34-23-35(25-37(24-34)46(2)53(3,51)52)41(50)45-38(22-30-10-6-4-7-11-30)39(48)27-43-26-31-18-20-47(21-19-31)28-32-12-8-5-9-13-32/h4-17,23-25,29,31,38-39,43,48H,18-22,26-28H2,1-3H3,(H,44,49)(H,45,50)/t29-,38+,39-/m1/s1
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n/an/a 3.23E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276553
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[(1-benzylpipe...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C41H51N5O5S/c1-30(34-17-11-6-12-18-34)43-40(48)35-24-36(26-37(25-35)45(2)52(3,50)51)41(49)44-38(23-31-13-7-4-8-14-31)39(47)28-42-27-32-19-21-46(22-20-32)29-33-15-9-5-10-16-33/h4-18,24-26,30,32,38-39,42,47H,19-23,27-29H2,1-3H3,(H,43,48)(H,44,49)/t30-,38+,39-/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50276559
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C40H47N5O5/c1-29(33-15-9-4-10-16-33)42-39(47)34-24-35(26-36(25-34)45(49)50)40(48)43-37(23-31-11-5-2-6-12-31)38(46)27-41-20-17-30-18-21-44(22-19-30)28-32-13-7-3-8-14-32/h2-16,24-26,29-30,37-38,41,46H,17-23,27-28H2,1H3,(H,42,47)(H,43,48)/t29-,37+,38-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.02E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair