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14 molecules are shown

Wt: 539.6
BDBM16035
Wt: 557.6
BDBM16036
Wt: 557.6
BDBM16037
Wt: 543.6
BDBM16038
Wt: 527.6
BDBM16039
Wt: 541.6
BDBM16040
Wt: 556.6
BDBM16410
Wt: 584.7
BDBM16411
Wt: 612.7
BDBM16412
Wt: 527.6
BDBM16689
Wt: 526.6
BDBM16690
Wt: 625.7
BDBM16697
Wt: 637.7
BDBM16698
Wt: 687.8
BDBM16699

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 26 hits for monomerid = 16035,16036,16037,16038,16039,16040,16410,16411,16412,16689,16690,16697,16698,16699   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16039
PNG
(3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,28-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16697
PNG
(1-N-[(2S)-1-{[(1S)-1-(ethylcarbamoyl)ethyl]amino}-...)
Show SMILES CCNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C32H40FN5O5S/c1-6-34-30(39)22(3)35-20-28(16-23-10-8-7-9-11-23)37-32(41)26-17-25(18-29(19-26)38(4)44(5,42)43)31(40)36-21(2)24-12-14-27(33)15-13-24/h7-15,17-19,21-22,28,35H,6,16,20H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/t21-,22+,28+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16698
PNG
(1-N-[(2S)-1-{[(1S)-1-(cyclopropylcarbamoyl)ethyl]a...)
Show SMILES C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H40FN5O5S/c1-21(24-10-12-27(34)13-11-24)36-32(41)25-17-26(19-30(18-25)39(3)45(4,43)44)33(42)38-29(16-23-8-6-5-7-9-23)20-35-22(2)31(40)37-28-14-15-28/h5-13,17-19,21-22,28-29,35H,14-16,20H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t21-,22+,29+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16699
PNG
(1-N-[(2S)-1-{[(1S)-1-(benzylcarbamoyl)ethyl]amino}...)
Show SMILES C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H42FN5O5S/c1-25(29-15-17-32(38)18-16-29)41-36(45)30-20-31(22-34(21-30)43(3)49(4,47)48)37(46)42-33(19-27-11-7-5-8-12-27)24-39-26(2)35(44)40-23-28-13-9-6-10-14-28/h5-18,20-22,25-26,33,39H,19,23-24H2,1-4H3,(H,40,44)(H,41,45)(H,42,46)/t25-,26+,33+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16035
PNG
(3-[4-benzyl-4-(hydroxymethyl)-4,5-dihydro-1,3-oxaz...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C1=NC(CO)(Cc2ccccc2)CO1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H30FN3O5S/c1-19(21-9-11-24(29)12-10-21)30-26(34)22-13-23(15-25(14-22)32(2)38(3,35)36)27-31-28(17-33,18-37-27)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18H2,1-3H3,(H,30,34)/t19-,28?/m1/s1
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Assay Description
For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...


J Med Chem 49: 7270-3 (2006)


Article DOI: 10.1021/jm061046r
BindingDB Entry DOI: 10.7270/Q2513WGP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16036
PNG
(2-Amino-2-benzyl-3-hydroxypropyl-3-({[(1R)-1-(4-fl...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OCC(N)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(34)22-13-23(15-25(14-22)32(2)39(3,36)37)27(35)38-18-28(30,17-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28?/m1/s1
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Assay Description
For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...


J Med Chem 49: 7270-3 (2006)


Article DOI: 10.1021/jm061046r
BindingDB Entry DOI: 10.7270/Q2513WGP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16037
PNG
(1-N-(2-benzyl-1,3-dihydroxypropan-2-yl)-3-N-[(1R)-...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)NC(CO)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)30-26(35)22-13-23(15-25(14-22)32(2)39(3,37)38)27(36)31-28(17-33,18-34)16-20-7-5-4-6-8-20/h4-15,19,33-34H,16-18H2,1-3H3,(H,30,35)(H,31,36)/t19-/m1/s1
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Assay Description
For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...


J Med Chem 49: 7270-3 (2006)


Article DOI: 10.1021/jm061046r
BindingDB Entry DOI: 10.7270/Q2513WGP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16038
PNG
(3-[(2-amino-2-benzyl-3-hydroxypropoxy)methyl]-N-[(...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H34FN3O5S/c1-20(23-9-11-25(29)12-10-23)31-27(34)24-13-22(14-26(15-24)32(2)38(3,35)36)17-37-19-28(30,18-33)16-21-7-5-4-6-8-21/h4-15,20,33H,16-19,30H2,1-3H3,(H,31,34)/t20-,28+/m1/s1
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Assay Description
For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...


J Med Chem 49: 7270-3 (2006)


Article DOI: 10.1021/jm061046r
BindingDB Entry DOI: 10.7270/Q2513WGP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16039
PNG
(3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,28-/m1/s1
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Assay Description
For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...


J Med Chem 49: 7270-3 (2006)


Article DOI: 10.1021/jm061046r
BindingDB Entry DOI: 10.7270/Q2513WGP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16040
PNG
((3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-...)
Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/s1
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Assay Description
For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...


J Med Chem 49: 7270-3 (2006)


Article DOI: 10.1021/jm061046r
BindingDB Entry DOI: 10.7270/Q2513WGP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16410
PNG
(1-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H33FN4O5S/c1-18(20-9-11-23(29)12-10-20)31-27(35)21-14-22(16-24(15-21)33(2)39(3,37)38)28(36)32-25(26(34)17-30)13-19-7-5-4-6-8-19/h4-12,14-16,18,25-26,34H,13,17,30H2,1-3H3,(H,31,35)(H,32,36)/t18-,25+,26-/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 47: 6447-50 (2004)


Article DOI: 10.1021/jm049379g
BindingDB Entry DOI: 10.7270/Q2XD0ZXT
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16411
PNG
(1-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbuta...)
Show SMILES CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C30H37FN4O5S/c1-5-32-19-28(36)27(15-21-9-7-6-8-10-21)34-30(38)24-16-23(17-26(18-24)35(3)41(4,39)40)29(37)33-20(2)22-11-13-25(31)14-12-22/h6-14,16-18,20,27-28,32,36H,5,15,19H2,1-4H3,(H,33,37)(H,34,38)/t20-,27+,28-/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 47: 6447-50 (2004)


Article DOI: 10.1021/jm049379g
BindingDB Entry DOI: 10.7270/Q2XD0ZXT
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16412
PNG
(1-N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-pheny...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)C)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C32H41FN4O5S/c1-21(23-12-14-26(33)15-13-23)35-30(39)24-17-25(19-27(18-24)37(5)43(6,41)42)31(40)36-28(16-22-10-8-7-9-11-22)29(38)20-34-32(2,3)4/h7-15,17-19,21,28-29,34,38H,16,20H2,1-6H3,(H,35,39)(H,36,40)/t21-,28+,29-/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 47: 6447-50 (2004)


Article DOI: 10.1021/jm049379g
BindingDB Entry DOI: 10.7270/Q2XD0ZXT
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM16410
PNG
(1-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H33FN4O5S/c1-18(20-9-11-23(29)12-10-20)31-27(35)21-14-22(16-24(15-21)33(2)39(3,37)38)28(36)32-25(26(34)17-30)13-19-7-5-4-6-8-19/h4-12,14-16,18,25-26,34H,13,17,30H2,1-3H3,(H,31,35)(H,32,36)/t18-,25+,26-/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 47: 6447-50 (2004)


Article DOI: 10.1021/jm049379g
BindingDB Entry DOI: 10.7270/Q2XD0ZXT
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM16411
PNG
(1-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbuta...)
Show SMILES CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C30H37FN4O5S/c1-5-32-19-28(36)27(15-21-9-7-6-8-10-21)34-30(38)24-16-23(17-26(18-24)35(3)41(4,39)40)29(37)33-20(2)22-11-13-25(31)14-12-22/h6-14,16-18,20,27-28,32,36H,5,15,19H2,1-4H3,(H,33,37)(H,34,38)/t20-,27+,28-/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 47: 6447-50 (2004)


Article DOI: 10.1021/jm049379g
BindingDB Entry DOI: 10.7270/Q2XD0ZXT
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
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))
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
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))
BDBM16411
PNG
(1-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbuta...)
Show SMILES CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C30H37FN4O5S/c1-5-32-19-28(36)27(15-21-9-7-6-8-10-21)34-30(38)24-16-23(17-26(18-24)35(3)41(4,39)40)29(37)33-20(2)22-11-13-25(31)14-12-22/h6-14,16-18,20,27-28,32,36H,5,15,19H2,1-4H3,(H,33,37)(H,34,38)/t20-,27+,28-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Applied Science University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 after 2 hrs by FRET assay


Bioorg Med Chem 18: 3088-115 (2010)


Article DOI: 10.1016/j.bmc.2010.03.043
BindingDB Entry DOI: 10.7270/Q2ZG6SFR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16412
PNG
(1-N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-pheny...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)C)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C32H41FN4O5S/c1-21(23-12-14-26(33)15-13-23)35-30(39)24-17-25(19-27(18-24)37(5)43(6,41)42)31(40)36-28(16-22-10-8-7-9-11-22)29(38)20-34-32(2,3)4/h7-15,17-19,21,28-29,34,38H,16,20H2,1-6H3,(H,35,39)(H,36,40)/t21-,28+,29-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Applied Science University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 after 2 hrs by FRET assay


Bioorg Med Chem 18: 3088-115 (2010)


Article DOI: 10.1016/j.bmc.2010.03.043
BindingDB Entry DOI: 10.7270/Q2ZG6SFR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16410
PNG
(1-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H33FN4O5S/c1-18(20-9-11-23(29)12-10-20)31-27(35)21-14-22(16-24(15-21)33(2)39(3,37)38)28(36)32-25(26(34)17-30)13-19-7-5-4-6-8-19/h4-12,14-16,18,25-26,34H,13,17,30H2,1-3H3,(H,31,35)(H,32,36)/t18-,25+,26-/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Applied Science University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 after 2 hrs by FRET assay


Bioorg Med Chem 18: 3088-115 (2010)


Article DOI: 10.1016/j.bmc.2010.03.043
BindingDB Entry DOI: 10.7270/Q2ZG6SFR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16036
PNG
(2-Amino-2-benzyl-3-hydroxypropyl-3-({[(1R)-1-(4-fl...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OCC(N)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(34)22-13-23(15-25(14-22)32(2)39(3,36)37)27(35)38-18-28(30,17-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28?/m1/s1
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n/an/a 193n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16040
PNG
((3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-...)
Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16039
PNG
(3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,28-/m1/s1
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n/an/a 138n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16040
PNG
((3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-...)
Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/s1
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n/an/a 163n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16690
PNG
(1,3,5-trisubstituted aromatic scaffold, 2b | 1-N-[...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CN)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H31FN4O4S/c1-18(20-9-11-23(28)12-10-20)30-26(33)21-14-22(16-25(15-21)32(2)37(3,35)36)27(34)31-24(17-29)13-19-7-5-4-6-8-19/h4-12,14-16,18,24H,13,17,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,24+/m1/s1
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n/an/a 5.90E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair