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PubMed code 19162488

Compile data set for download or QSAR
Found 57 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
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 7.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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))		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 55n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		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))		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 99n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50025122
PNG
(CHEMBL507252)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C41H48FN5O6S/c1-28(32-14-16-35(42)17-15-32)44-39(49)33-23-34(25-36(24-33)46(2)54(3,52)53)40(50)45-37(22-29-10-6-4-7-11-29)38(48)41(51)43-26-30-18-20-47(21-19-30)27-31-12-8-5-9-13-31/h4-17,23-25,28,30,37-38,48H,18-22,26-27H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t28-,37+,38?/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50025140
PNG
(CHEMBL503126)
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)NN1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C39H54N6O6S/c1-27(2)21-35(36(46)22-28(3)37(47)42-45-19-17-44(18-20-45)26-30-13-9-7-10-14-30)41-39(49)33-23-32(24-34(25-33)43(5)52(6,50)51)38(48)40-29(4)31-15-11-8-12-16-31/h7-16,23-25,27-29,35-36,46H,17-22,26H2,1-6H3,(H,40,48)(H,41,49)(H,42,47)/t28-,29-,35+,36+/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50276616
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES C[C@@H](NC(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C40H48N4O3/c1-30(34-16-9-4-10-17-34)42-39(46)35-18-11-19-36(27-35)40(47)43-37(26-32-12-5-2-6-13-32)38(45)28-41-23-20-31-21-24-44(25-22-31)29-33-14-7-3-8-15-33/h2-19,27,30-31,37-38,41,45H,20-26,28-29H2,1H3,(H,42,46)(H,43,47)/t30-,37+,38-/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		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<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50025102
PNG
(CHEMBL505749)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C36H45N5O6/c1-3-17-40(18-4-2)36(45)29-22-28(23-31(24-29)41(46)47)34(43)38-32(21-26-11-7-5-8-12-26)33(42)35(44)37-30-15-19-39(20-16-30)25-27-13-9-6-10-14-27/h5-14,22-24,30,32-33,42H,3-4,15-21,25H2,1-2H3,(H,37,44)(H,38,43)/t32-,33?/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50025126
PNG
(CHEMBL499502)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C41H49N5O6S/c1-29(33-17-11-6-12-18-33)43-39(48)34-24-35(26-36(25-34)45(2)53(3,51)52)40(49)44-37(23-30-13-7-4-8-14-30)38(47)41(50)42-27-31-19-21-46(22-20-31)28-32-15-9-5-10-16-32/h4-18,24-26,29,31,37-38,47H,19-23,27-28H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/t29-,37+,38?/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50276561
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C38H51N5O5/c1-3-19-42(20-4-2)38(46)33-24-32(25-34(26-33)43(47)48)37(45)40-35(23-30-11-7-5-8-12-30)36(44)27-39-18-15-29-16-21-41(22-17-29)28-31-13-9-6-10-14-31/h5-14,24-26,29,35-36,39,44H,3-4,15-23,27-28H2,1-2H3,(H,40,45)/t35-,36+/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50025100
PNG
(CHEMBL449152)
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)NN1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C39H53FN6O6S/c1-26(2)20-35(36(47)21-27(3)37(48)43-46-18-16-45(17-19-46)25-29-10-8-7-9-11-29)42-39(50)32-22-31(23-34(24-32)44(5)53(6,51)52)38(49)41-28(4)30-12-14-33(40)15-13-30/h7-15,22-24,26-28,35-36,47H,16-21,25H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)/t27-,28-,35+,36+/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50276545
PNG
(CHEMBL450138 | N-{[2S,3(R,S)]-2-[4-(1-Benzylpiperi...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C42H51N5O6S/c1-30(34-17-11-6-12-18-34)44-40(49)35-26-36(28-37(27-35)46(2)54(3,52)53)41(50)45-38(25-32-13-7-4-8-14-32)39(48)42(51)43-22-19-31-20-23-47(24-21-31)29-33-15-9-5-10-16-33/h4-18,26-28,30-31,38-39,48H,19-25,29H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t30-,38+,39?/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		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<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50025101
PNG
(CHEMBL505994)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C37H47N5O6/c1-3-17-41(18-4-2)37(46)31-22-30(23-32(24-31)42(47)48)35(44)39-33(21-27-11-7-5-8-12-27)34(43)36(45)38-25-28-15-19-40(20-16-28)26-29-13-9-6-10-14-29/h5-14,22-24,28,33-34,43H,3-4,15-21,25-26H2,1-2H3,(H,38,45)(H,39,44)/t33-,34?/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50025125
PNG
(CHEMBL504664)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C40H47N5O6S/c1-28(31-17-11-6-12-18-31)41-38(47)32-24-33(26-35(25-32)44(2)52(3,50)51)39(48)43-36(23-29-13-7-4-8-14-29)37(46)40(49)42-34-19-21-45(22-20-34)27-30-15-9-5-10-16-30/h4-18,24-26,28,34,36-37,46H,19-23,27H2,1-3H3,(H,41,47)(H,42,49)(H,43,48)/t28-,36+,37?/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50276618
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C38H52N4O3/c1-3-22-42(23-4-2)38(45)34-17-11-16-33(27-34)37(44)40-35(26-31-12-7-5-8-13-31)36(43)28-39-21-18-30-19-24-41(25-20-30)29-32-14-9-6-10-15-32/h5-17,27,30,35-36,39,43H,3-4,18-26,28-29H2,1-2H3,(H,40,44)/t35-,36+/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50276617
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES C[C@@H](NC(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C40H47FN4O3/c1-29(33-15-17-36(41)18-16-33)43-39(47)34-13-8-14-35(26-34)40(48)44-37(25-31-9-4-2-5-10-31)38(46)27-42-22-19-30-20-23-45(24-21-30)28-32-11-6-3-7-12-32/h2-18,26,29-30,37-38,42,46H,19-25,27-28H2,1H3,(H,43,47)(H,44,48)/t29-,37+,38-/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50276551
PNG
(CHEMBL448678 | N-{[2S,3(R,S)]-2-[4-(1-Benzylpiperi...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C38H49N5O6/c1-3-19-42(20-4-2)38(47)32-24-31(25-33(26-32)43(48)49)36(45)40-34(23-29-11-7-5-8-12-29)35(44)37(46)39-18-15-28-16-21-41(22-17-28)27-30-13-9-6-10-14-30/h5-14,24-26,28,34-35,44H,3-4,15-23,27H2,1-2H3,(H,39,46)(H,40,45)/t34-,35?/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50025123
PNG
(CHEMBL501507)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C40H46FN5O6S/c1-27(30-14-16-33(41)17-15-30)42-38(48)31-23-32(25-35(24-31)45(2)53(3,51)52)39(49)44-36(22-28-10-6-4-7-11-28)37(47)40(50)43-34-18-20-46(21-19-34)26-29-12-8-5-9-13-29/h4-17,23-25,27,34,36-37,47H,18-22,26H2,1-3H3,(H,42,48)(H,43,50)(H,44,49)/t27-,36+,37?/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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))		BDBM50276548
PNG
(CHEMBL501509 | N-{[2S,3(R,S)]-2-[4-(1-Benzylpiperi...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C42H50FN5O6S/c1-29(33-14-16-36(43)17-15-33)45-40(50)34-25-35(27-37(26-34)47(2)55(3,53)54)41(51)46-38(24-31-10-6-4-7-11-31)39(49)42(52)44-21-18-30-19-22-48(23-20-30)28-32-12-8-5-9-13-32/h4-17,25-27,29-30,38-39,49H,18-24,28H2,1-3H3,(H,44,52)(H,45,50)(H,46,51)/t29-,38+,39?/m1/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...

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
Acetylcholinesterase


(Rattus norvegicus (rat))		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 1.05E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50276545
PNG
(CHEMBL450138 | N-{[2S,3(R,S)]-2-[4-(1-Benzylpiperi...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C42H51N5O6S/c1-30(34-17-11-6-12-18-34)44-40(49)35-26-36(28-37(27-35)46(2)54(3,52)53)41(50)45-38(25-32-13-7-4-8-14-32)39(48)42(51)43-22-19-31-20-23-47(24-21-31)29-33-15-9-5-10-16-33/h4-18,26-28,30-31,38-39,48H,19-25,29H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t30-,38+,39?/m1/s1
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n/an/a 1.11E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50276561
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C38H51N5O5/c1-3-19-42(20-4-2)38(46)33-24-32(25-34(26-33)43(47)48)37(45)40-35(23-30-11-7-5-8-12-30)36(44)27-39-18-15-29-16-21-41(22-17-29)28-31-13-9-6-10-14-31/h5-14,24-26,29,35-36,39,44H,3-4,15-23,27-28H2,1-2H3,(H,40,45)/t35-,36+/m0/s1
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n/an/a 1.27E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
Acetylcholinesterase


(Rattus norvegicus (rat))		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 1.35E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50276548
PNG
(CHEMBL501509 | N-{[2S,3(R,S)]-2-[4-(1-Benzylpiperi...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C42H50FN5O6S/c1-29(33-14-16-36(43)17-15-33)45-40(50)34-25-35(27-37(26-34)47(2)55(3,53)54)41(51)46-38(24-31-10-6-4-7-11-31)39(49)42(52)44-21-18-30-19-22-48(23-20-30)28-32-12-8-5-9-13-32/h4-17,25-27,29-30,38-39,49H,18-24,28H2,1-3H3,(H,44,52)(H,45,50)(H,46,51)/t29-,38+,39?/m1/s1
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n/an/a 1.39E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50276551
PNG
(CHEMBL448678 | N-{[2S,3(R,S)]-2-[4-(1-Benzylpiperi...)
Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C38H49N5O6/c1-3-19-42(20-4-2)38(47)32-24-31(25-33(26-32)43(48)49)36(45)40-34(23-29-11-7-5-8-12-29)35(44)37(46)39-18-15-28-16-21-41(22-17-28)27-30-13-9-6-10-14-30/h5-14,24-26,28,34-35,44H,3-4,15-23,27H2,1-2H3,(H,39,46)(H,40,45)/t34-,35?/m0/s1
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n/an/a 1.68E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
Acetylcholinesterase


(Rattus norvegicus (rat))		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 1.83E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
Acetylcholinesterase


(Rattus norvegicus (rat))		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 2.09E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50276618
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1 |r|
Show InChI InChI=1S/C38H52N4O3/c1-3-22-42(23-4-2)38(45)34-17-11-16-33(27-34)37(44)40-35(26-31-12-7-5-8-13-31)36(43)28-39-21-18-30-19-24-41(25-20-30)29-32-14-9-6-10-15-32/h5-17,27,30,35-36,39,43H,3-4,18-26,28-29H2,1-2H3,(H,40,44)/t35-,36+/m0/s1
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n/an/a 2.28E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
Acetylcholinesterase


(Rattus norvegicus (rat))		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
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n/an/a 2.53E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50276616
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES C[C@@H](NC(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C40H48N4O3/c1-30(34-16-9-4-10-17-34)42-39(46)35-18-11-19-36(27-35)40(47)43-37(26-32-12-5-2-6-13-32)38(45)28-41-23-20-31-21-24-44(25-22-31)29-33-14-7-3-8-15-33/h2-19,27,30-31,37-38,41,45H,20-26,28-29H2,1H3,(H,42,46)(H,43,47)/t30-,37+,38-/m1/s1
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n/an/a 3.06E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
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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
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50276617
PNG
((1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpi...)
Show SMILES C[C@@H](NC(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C40H47FN4O3/c1-29(33-15-17-36(41)18-16-33)43-39(47)34-13-8-14-35(26-34)40(48)44-37(25-31-9-4-2-5-10-31)38(46)27-42-22-19-30-20-23-45(24-21-30)28-32-11-6-3-7-12-32/h2-18,26,29-30,37-38,42,46H,19-25,27-28H2,1H3,(H,43,47)(H,44,48)/t29-,37+,38-/m1/s1
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n/an/a 1.17E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex preincubated for 20 mins by Ellman method

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
* indicates data uncertainty>20%