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Compile Data Set for Download or QSAR

Found 121 hits of Enz. Inhib. data with enzyme = 'Beta-secretase 1' and Substrate = 'BACE Substrate Peptide'   
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))
BDBM16702
PNG
((2R)-2-[5-(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbam...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)([NH3+])Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
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42.4 -9.95n/an/an/an/an/a4.522



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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 17: 1117-21 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.003
BindingDB Entry DOI: 10.7270/Q23X84W6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16704
PNG
((2R)-2-(5-{3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-...)
Show SMILES CCCN(c1cc(\C=C/C2CC2C)cc(c1)-c1nnc(o1)[C@](C)([NH3+])Cc1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C27H34N4O3S/c1-5-13-31(35(4,32)33)24-16-21(11-12-22-14-19(22)2)15-23(17-24)25-29-30-26(34-25)27(3,28)18-20-9-7-6-8-10-20/h6-12,15-17,19,22H,5,13-14,18,28H2,1-4H3/p+1/b12-11-/t19?,22?,27-/m1/s1
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51.9 -9.83n/an/an/an/an/a4.522



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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 17: 1117-21 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.003
BindingDB Entry DOI: 10.7270/Q23X84W6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16703
PNG
((2R)-2-(5-{3-[methyl(methylsulfonyl)amino]-5-(2-me...)
Show SMILES CC(C)C(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)([NH3+])Cc1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C23H28N4O4S/c1-15(2)20(28)17-11-18(13-19(12-17)27(4)32(5,29)30)21-25-26-22(31-21)23(3,24)14-16-9-7-6-8-10-16/h6-13,15H,14,24H2,1-5H3/p+1/t23-/m1/s1
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1.65E+4 -6.45n/an/an/an/an/a4.522



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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 17: 1117-21 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.003
BindingDB Entry DOI: 10.7270/Q23X84W6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16722
PNG
((2S)-N-(2-methylpropyl)-2-({[(4S)-2-oxo-17-(N-prop...)
Show SMILES CCCC[C@H](NC[C@@H]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)S(C)(=O)=O)c2)C(=O)NCC(C)C
Show InChI InChI=1S/C34H52N4O4S/c1-6-8-16-32(34(40)36-23-25(3)4)35-24-30-20-27-15-11-14-26(18-27)12-9-10-13-28-19-29(33(39)37-30)22-31(21-28)38(17-7-2)43(5,41)42/h11,14-15,18-19,21-22,25,30,32,35H,6-10,12-13,16-17,20,23-24H2,1-5H3,(H,36,40)(H,37,39)/t30-,32-/m0/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 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16694
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CCC[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)NCC(C)C
Show InChI InChI=1S/C36H48FN5O5S/c1-7-11-33(36(45)39-22-24(2)3)38-23-31(18-26-12-9-8-10-13-26)41-35(44)29-19-28(20-32(21-29)42(5)48(6,46)47)34(43)40-25(4)27-14-16-30(37)17-15-27/h8-10,12-17,19-21,24-25,31,33,38H,7,11,18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,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))
BDBM16693
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC[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)NCC(C)C
Show InChI InChI=1S/C35H46FN5O5S/c1-7-32(35(44)38-21-23(2)3)37-22-30(17-25-11-9-8-10-12-25)40-34(43)28-18-27(19-31(20-28)41(5)47(6,45)46)33(42)39-24(4)26-13-15-29(36)16-14-26/h8-16,18-20,23-24,30,32,37H,7,17,21-22H2,1-6H3,(H,38,44)(H,39,42)(H,40,43)/t24-,30+,32+/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))
BDBM16693
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC[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)NCC(C)C
Show InChI InChI=1S/C35H46FN5O5S/c1-7-32(35(44)38-21-23(2)3)37-22-30(17-25-11-9-8-10-12-25)40-34(43)28-18-27(19-31(20-28)41(5)47(6,45)46)33(42)39-24(4)26-13-15-29(36)16-14-26/h8-16,18-20,23-24,30,32,37H,7,17,21-22H2,1-6H3,(H,38,44)(H,39,42)(H,40,43)/t24-,30+,32+/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 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16692
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC(C)CNC(=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/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t23-,24+,30+/m1/s1
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n/an/a 8n/an/an/an/a4.522



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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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16409
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C31H37FN4O5S/c1-20(22-9-11-25(32)12-10-22)34-30(38)23-16-24(18-27(17-23)36(2)42(3,40)41)31(39)35-28(15-21-7-5-4-6-8-21)29(37)19-33-26-13-14-26/h4-12,16-18,20,26,28-29,33,37H,13-15,19H2,1-3H3,(H,34,38)(H,35,39)/t20-,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 1


(Homo sapiens (Human))
BDBM16696
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@H](CCS(C)(=O)=O)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/C36H48FN5O7S2/c1-24(2)22-39-36(45)33(16-17-50(5,46)47)38-23-31(18-26-10-8-7-9-11-26)41-35(44)29-19-28(20-32(21-29)42(4)51(6,48)49)34(43)40-25(3)27-12-14-30(37)15-13-27/h7-15,19-21,24-25,31,33,38H,16-18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,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))
BDBM16695
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@H](CCO)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/C35H46FN5O6S/c1-23(2)21-38-35(45)32(15-16-42)37-22-30(17-25-9-7-6-8-10-25)40-34(44)28-18-27(19-31(20-28)41(4)48(5,46)47)33(43)39-24(3)26-11-13-29(36)14-12-26/h6-14,18-20,23-24,30,32,37,42H,15-17,21-22H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/t24-,30+,32+/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))
BDBM16414
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(=O)(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C32H41N5O5S/c1-22(24-13-9-6-10-14-24)34-31(39)25-18-26(20-28(19-25)37(4)43(41,42)36(2)3)32(40)35-29(17-23-11-7-5-8-12-23)30(38)21-33-27-15-16-27/h5-14,18-20,22,27,29-30,33,38H,15-17,21H2,1-4H3,(H,34,39)(H,35,40)/t22-,29+,30-/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))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/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 ...


Bioorg Med Chem Lett 16: 641-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.032
BindingDB Entry DOI: 10.7270/Q28S4N5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 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))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 15n/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 ...


J Med Chem 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/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 ...


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
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16701
PNG
((2S)-2-{[(2S)-2-({3-[(Z)-2-[(1S,2S)-2-methylcyclop...)
Show SMILES CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(\C=C/[C@H]2C[C@@H]2C)cc(c1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C31H44N4O4S/c1-21(2)19-33-30(36)23(4)32-20-28(16-24-10-8-7-9-11-24)34-31(37)27-15-25(12-13-26-14-22(26)3)17-29(18-27)35(5)40(6,38)39/h7-13,15,17-18,21-23,26,28,32H,14,16,19-20H2,1-6H3,(H,33,36)(H,34,37)/b13-12-/t22-,23-,26-,28-/m0/s1
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n/an/a 20n/an/an/an/a4.522



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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))
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 23n/an/an/an/a4.522



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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))
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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n/an/a 24n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM16719
PNG
((2S)-2-({[18-(N-methylmethanesulfonamido)-2,15-dio...)
Show SMILES CC[C@H](NCC1Cc2cccc(OCCNC(=O)c3cc(cc(c3)C(=O)N1)N(C)S(C)(=O)=O)c2)C(=O)NCC(C)C
Show InChI InChI=1S/C29H41N5O6S/c1-6-26(29(37)32-17-19(2)3)31-18-23-12-20-8-7-9-25(13-20)40-11-10-30-27(35)21-14-22(28(36)33-23)16-24(15-21)34(4)41(5,38)39/h7-9,13-16,19,23,26,31H,6,10-12,17-18H2,1-5H3,(H,30,35)(H,32,37)(H,33,36)/t23?,26-/m0/s1
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n/an/a 32n/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 ...


J Med Chem 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16032
PNG
(N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl...)
Show SMILES CN(c1cc(\C=C/C2CC2)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)S(C)(=O)=O
Show InChI InChI=1S/C27H35N3O4S/c1-30(35(2,33)34)24-15-21(11-10-19-8-9-19)14-22(17-24)27(32)29-25(16-20-6-4-3-5-7-20)26(31)18-28-23-12-13-23/h3-7,10-11,14-15,17,19,23,25-26,28,31H,8-9,12-13,16,18H2,1-2H3,(H,29,32)/b11-10-/t25-,26+/m0/s1
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n/an/a 35n/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: 641-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.032
BindingDB Entry DOI: 10.7270/Q28S4N5N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16413
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES CC(C)S(=O)(=O)N(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)C(=O)N[C@H](C)c1ccccc1
Show InChI InChI=1S/C33H42N4O5S/c1-22(2)43(41,42)37(4)29-19-26(32(39)35-23(3)25-13-9-6-10-14-25)18-27(20-29)33(40)36-30(17-24-11-7-5-8-12-24)31(38)21-34-28-15-16-28/h5-14,18-20,22-23,28,30-31,34,38H,15-17,21H2,1-4H3,(H,35,39)(H,36,40)/t23-,30+,31-/m1/s1
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n/an/a 41n/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 ...


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))
BDBM16735
PNG
(N-(2-{4-[(3R)-3-hydroxy-3-phenylpropyl]piperazin-1...)
Show SMILES O[C@H](CCN1CCN(CC1)c1ccc(cc1NC(=O)c1cccc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H35N3O2/c40-35(29-13-5-2-6-14-29)20-21-38-22-24-39(25-23-38)34-19-18-30(27-10-3-1-4-11-27)26-33(34)37-36(41)32-17-9-15-28-12-7-8-16-31(28)32/h1-19,26,35,40H,20-25H2,(H,37,41)/t35-/m1/s1
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n/an/a 46n/an/an/an/a7.525



Universite de la Mediterranee



Assay Description
These experiments have been preformed using BACE-1 FRET assay kit (PanVera Corporation, Madison, WI), using a multiwell spectrofluorometer instrument...


J Med Chem 49: 4275-85 (2006)


Article DOI: 10.1021/jm0602864
BindingDB Entry DOI: 10.7270/Q2QN651G
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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n/an/a 52n/an/an/an/a4.522



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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))
BDBM16408
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccc(F)cc1
Show InChI InChI=1S/C30H35FN4O5S/c1-19(21-8-10-24(31)11-9-21)33-29(37)22-15-23(17-26(16-22)35-41(2,39)40)30(38)34-27(14-20-6-4-3-5-7-20)28(36)18-32-25-12-13-25/h3-11,15-17,19,25,27-28,32,35-36H,12-14,18H2,1-2H3,(H,33,37)(H,34,38)/t19-,27+,28-/m1/s1
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n/an/a 63n/an/an/an/a4.522



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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))
BDBM16733
PNG
(4-[1-(5-Amino)-pentyl]-1-{4-(phenyl)-2-[(naphthale...)
Show SMILES NCCCCCN1CCN(CC1)c1ccc(cc1NC(=O)c1cccc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C32H36N4O/c33-18-7-2-8-19-35-20-22-36(23-21-35)31-17-16-27(25-10-3-1-4-11-25)24-30(31)34-32(37)29-15-9-13-26-12-5-6-14-28(26)29/h1,3-6,9-17,24H,2,7-8,18-23,33H2,(H,34,37)
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n/an/a 68n/an/an/an/a7.525



Universite de la Mediterranee



Assay Description
These experiments have been preformed using BACE-1 FRET assay kit (PanVera Corporation, Madison, WI), using a multiwell spectrofluorometer instrument...


J Med Chem 49: 4275-85 (2006)


Article DOI: 10.1021/jm0602864
BindingDB Entry DOI: 10.7270/Q2QN651G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16734
PNG
(N-(2-{4-[(3S)-3-hydroxy-3-phenylpropyl]piperazin-1...)
Show SMILES O[C@@H](CCN1CCN(CC1)c1ccc(cc1NC(=O)c1cccc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H35N3O2/c40-35(29-13-5-2-6-14-29)20-21-38-22-24-39(25-23-38)34-19-18-30(27-10-3-1-4-11-27)26-33(34)37-36(41)32-17-9-15-28-12-7-8-16-31(28)32/h1-19,26,35,40H,20-25H2,(H,37,41)/t35-/m0/s1
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n/an/a 69n/an/an/an/a7.525



Universite de la Mediterranee



Assay Description
These experiments have been preformed using BACE-1 FRET assay kit (PanVera Corporation, Madison, WI), using a multiwell spectrofluorometer instrument...


J Med Chem 49: 4275-85 (2006)


Article DOI: 10.1021/jm0602864
BindingDB Entry DOI: 10.7270/Q2QN651G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16736
PNG
(N-[2-(4-benzoylpiperazin-1-yl)-5-phenylphenyl]naph...)
Show SMILES O=C(Nc1cc(ccc1N1CCN(CC1)C(=O)c1ccccc1)-c1ccccc1)c1cccc2ccccc12
Show InChI InChI=1S/C34H29N3O2/c38-33(30-17-9-15-26-12-7-8-16-29(26)30)35-31-24-28(25-10-3-1-4-11-25)18-19-32(31)36-20-22-37(23-21-36)34(39)27-13-5-2-6-14-27/h1-19,24H,20-23H2,(H,35,38)
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n/an/a 79n/an/an/an/a7.525



Universite de la Mediterranee



Assay Description
These experiments have been preformed using BACE-1 FRET assay kit (PanVera Corporation, Madison, WI), using a multiwell spectrofluorometer instrument...


J Med Chem 49: 4275-85 (2006)


Article DOI: 10.1021/jm0602864
BindingDB Entry DOI: 10.7270/Q2QN651G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16727
PNG
(N-{5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]phe...)
Show SMILES OCCN1CCN(CC1)c1ccc(Br)cc1NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C23H24BrN3O2/c24-18-8-9-22(27-12-10-26(11-13-27)14-15-28)21(16-18)25-23(29)20-7-3-5-17-4-1-2-6-19(17)20/h1-9,16,28H,10-15H2,(H,25,29)
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n/an/a 79n/an/an/an/a7.525



Universite de la Mediterranee



Assay Description
These experiments have been preformed using BACE-1 FRET assay kit (PanVera Corporation, Madison, WI), using a multiwell spectrofluorometer instrument...


J Med Chem 49: 4275-85 (2006)


Article DOI: 10.1021/jm0602864
BindingDB Entry DOI: 10.7270/Q2QN651G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16731
PNG
(Naphthyl Compound, 5b | ethyl 2-{4-[2-(naphthalene...)
Show SMILES CCOC(=O)CN1CCN(CC1)c1ccc(cc1NC(=O)c1cccc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C31H31N3O3/c1-2-37-30(35)22-33-17-19-34(20-18-33)29-16-15-25(23-9-4-3-5-10-23)21-28(29)32-31(36)27-14-8-12-24-11-6-7-13-26(24)27/h3-16,21H,2,17-20,22H2,1H3,(H,32,36)
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n/an/a 90n/an/an/an/a7.525



Universite de la Mediterranee



Assay Description
These experiments have been preformed using BACE-1 FRET assay kit (PanVera Corporation, Madison, WI), using a multiwell spectrofluorometer instrument...


J Med Chem 49: 4275-85 (2006)


Article DOI: 10.1021/jm0602864
BindingDB Entry DOI: 10.7270/Q2QN651G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16721
PNG
((2S)-2-({[17-(N-methylmethanesulfonamido)-2-oxo-3-...)
Show SMILES CC[C@H](NCC1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(C)S(C)(=O)=O)c2)C(=O)NCC(C)C
Show InChI InChI=1S/C30H44N4O4S/c1-6-28(30(36)32-19-21(2)3)31-20-26-16-23-13-9-12-22(14-23)10-7-8-11-24-15-25(29(35)33-26)18-27(17-24)34(4)39(5,37)38/h9,12-15,17-18,21,26,28,31H,6-8,10-11,16,19-20H2,1-5H3,(H,32,36)(H,33,35)/t26?,28-/m0/s1
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n/an/a 90n/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 ...


J Med Chem 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16024
PNG
(3-benzoyl-N-[(2S,3R)-4-(cyclopropylamino)-3-hydrox...)
Show SMILES CN(c1cc(cc(c1)C(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)S(C)(=O)=O
Show InChI InChI=1S/C29H33N3O5S/c1-32(38(2,36)37)25-17-22(28(34)21-11-7-4-8-12-21)16-23(18-25)29(35)31-26(15-20-9-5-3-6-10-20)27(33)19-30-24-13-14-24/h3-12,16-18,24,26-27,30,33H,13-15,19H2,1-2H3,(H,31,35)/t26-,27+/m0/s1
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n/an/a 98n/an/an/an/a4.522



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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: 641-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.032
BindingDB Entry DOI: 10.7270/Q28S4N5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16732
PNG
(1-{4-(Phenyl)-2-[(naphthalene-1-carbonyl)-amino]-p...)
Show SMILES O=C(Nc1cc(ccc1N1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1)-c1ccccc1)c1cccc2ccccc12
Show InChI InChI=1S/C40H38N4O3/c45-38(33-19-11-15-30-14-5-6-16-32(30)33)41-36-28-31(29-12-3-1-4-13-29)20-21-37(36)43-26-24-42(25-27-43)22-9-2-10-23-44-39(46)34-17-7-8-18-35(34)40(44)47/h1,3-8,11-21,28H,2,9-10,22-27H2,(H,41,45)
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n/an/a 100n/an/an/an/a7.525



Universite de la Mediterranee



Assay Description
These experiments have been preformed using BACE-1 FRET assay kit (PanVera Corporation, Madison, WI), using a multiwell spectrofluorometer instrument...


J Med Chem 49: 4275-85 (2006)


Article DOI: 10.1021/jm0602864
BindingDB Entry DOI: 10.7270/Q2QN651G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25363
PNG
(4-(cyclohexylamino)-1-(3-fluorophenyl)-8-{[3-(2-me...)
Show SMILES Cc1ccccc1-c1cccc(CN2CCC3(CC2)N(C(O)=NC3=NC2CCCCC2)c2cccc(F)c2)c1
Show InChI InChI=1S/C33H37FN4O/c1-24-9-5-6-16-30(24)26-11-7-10-25(21-26)23-37-19-17-33(18-20-37)31(35-28-13-3-2-4-14-28)36-32(39)38(33)29-15-8-12-27(34)22-29/h5-12,15-16,21-22,28H,2-4,13-14,17-20,23H2,1H3,(H,35,36,39)
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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. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16712
PNG
(5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1)c1ccccc1
Show InChI InChI=1S/C40H39N3O4/c1-27(30-16-8-4-9-17-30)42-39(46)32-23-31(36-21-13-12-20-35(36)28(2)44)24-33(25-32)40(47)43-37(22-29-14-6-3-7-15-29)38(45)26-41-34-18-10-5-11-19-34/h3-21,23-25,27,37-38,41,45H,22,26H2,1-2H3,(H,42,46)(H,43,47)/t27-,37+,38-/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 17: 823-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.051
BindingDB Entry DOI: 10.7270/Q2057D56
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16730
PNG
(N-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-phenylph...)
Show SMILES OCCN1CCN(CC1)c1ccc(cc1NC(=O)c1cccc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C29H29N3O2/c33-20-19-31-15-17-32(18-16-31)28-14-13-24(22-7-2-1-3-8-22)21-27(28)30-29(34)26-12-6-10-23-9-4-5-11-25(23)26/h1-14,21,33H,15-20H2,(H,30,34)
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Universite de la Mediterranee



Assay Description
These experiments have been preformed using BACE-1 FRET assay kit (PanVera Corporation, Madison, WI), using a multiwell spectrofluorometer instrument...


J Med Chem 49: 4275-85 (2006)


Article DOI: 10.1021/jm0602864
BindingDB Entry DOI: 10.7270/Q2QN651G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16711
PNG
(1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbut...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C41H41N3O4/c1-28(32-18-10-5-11-19-32)43-40(47)34-23-33(37-21-13-12-20-36(37)29(2)45)24-35(25-34)41(48)44-38(22-30-14-6-3-7-15-30)39(46)27-42-26-31-16-8-4-9-17-31/h3-21,23-25,28,38-39,42,46H,22,26-27H2,1-2H3,(H,43,47)(H,44,48)/t28-,38+,39-/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 17: 823-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.051
BindingDB Entry DOI: 10.7270/Q2057D56
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16713
PNG
(5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@H](C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C42H43N3O4/c1-28(32-17-9-5-10-18-32)43-27-40(47)39(23-31-15-7-4-8-16-31)45-42(49)36-25-34(38-22-14-13-21-37(38)30(3)46)24-35(26-36)41(48)44-29(2)33-19-11-6-12-20-33/h4-22,24-26,28-29,39-40,43,47H,23,27H2,1-3H3,(H,44,48)(H,45,49)/t28-,29+,39-,40+/m0/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 17: 823-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.051
BindingDB Entry DOI: 10.7270/Q2057D56
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16691
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC(C)CNC(=O)CNC[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/C33H42FN5O5S/c1-22(2)19-36-31(40)21-35-20-29(15-24-9-7-6-8-10-24)38-33(42)27-16-26(17-30(18-27)39(4)45(5,43)44)32(41)37-23(3)25-11-13-28(34)14-12-25/h6-14,16-18,22-23,29,35H,15,19-21H2,1-5H3,(H,36,40)(H,37,41)(H,38,42)/t23-,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))
BDBM16749
PNG
(Coumarin Compound, 11c | N-[2-(4-benzylpiperazin-1...)
Show SMILES O=C(Nc1cc(ccc1N1CCN(Cc2ccccc2)CC1)-c1ccccc1)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C33H29N3O3/c37-32(28-21-27-13-7-8-14-31(27)39-33(28)38)34-29-22-26(25-11-5-2-6-12-25)15-16-30(29)36-19-17-35(18-20-36)23-24-9-3-1-4-10-24/h1-16,21-22H,17-20,23H2,(H,34,37)
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n/an/a 151n/an/an/an/an/an/a



Universite de la Mediterranee



Assay Description
These experiments have been preformed using BACE-1 FRET assay kit (PanVera Corporation, Madison, WI), using a multiwell spectrofluorometer instrument...


J Med Chem 49: 4275-85 (2006)


Article DOI: 10.1021/jm0602864
BindingDB Entry DOI: 10.7270/Q2QN651G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16030
PNG
(3-cyclopentanecarbonyl-N-[(2S,3R)-4-(cyclopropylam...)
Show SMILES CN(c1cc(cc(c1)C(=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)S(C)(=O)=O
Show InChI InChI=1S/C28H37N3O5S/c1-31(37(2,35)36)24-16-21(27(33)20-10-6-7-11-20)15-22(17-24)28(34)30-25(14-19-8-4-3-5-9-19)26(32)18-29-23-12-13-23/h3-5,8-9,15-17,20,23,25-26,29,32H,6-7,10-14,18H2,1-2H3,(H,30,34)/t25-,26+/m0/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: 641-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.032
BindingDB Entry DOI: 10.7270/Q28S4N5N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16706
PNG
(5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC=C)c1ccccc1
Show InChI InChI=1S/C37H39N3O4/c1-4-19-38-24-35(42)34(20-27-13-7-5-8-14-27)40-37(44)31-22-29(33-18-12-11-17-32(33)26(3)41)21-30(23-31)36(43)39-25(2)28-15-9-6-10-16-28/h4-18,21-23,25,34-35,38,42H,1,19-20,24H2,2-3H3,(H,39,43)(H,40,44)/t25-,34+,35-/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 17: 823-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.051
BindingDB Entry DOI: 10.7270/Q2057D56
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16029
PNG
(N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl...)
Show SMILES CC(C)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C26H35N3O5S/c1-17(2)25(31)19-13-20(15-22(14-19)29(3)35(4,33)34)26(32)28-23(12-18-8-6-5-7-9-18)24(30)16-27-21-10-11-21/h5-9,13-15,17,21,23-24,27,30H,10-12,16H2,1-4H3,(H,28,32)/t23-,24+/m0/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: 641-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.032
BindingDB Entry DOI: 10.7270/Q28S4N5N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16729
PNG
(N-[5-phenyl-2-(piperazin-1-yl)phenyl]naphthalene-1...)
Show SMILES O=C(Nc1cc(ccc1N1CCNCC1)-c1ccccc1)c1cccc2ccccc12
Show InChI InChI=1S/C27H25N3O/c31-27(24-12-6-10-21-9-4-5-11-23(21)24)29-25-19-22(20-7-2-1-3-8-20)13-14-26(25)30-17-15-28-16-18-30/h1-14,19,28H,15-18H2,(H,29,31)
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Universite de la Mediterranee



Assay Description
These experiments have been preformed using BACE-1 FRET assay kit (PanVera Corporation, Madison, WI), using a multiwell spectrofluorometer instrument...


J Med Chem 49: 4275-85 (2006)


Article DOI: 10.1021/jm0602864
BindingDB Entry DOI: 10.7270/Q2QN651G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16708
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccccc1
Show InChI InChI=1S/C37H39N3O4/c1-24(27-13-7-4-8-14-27)39-36(43)29-20-28(33-16-10-9-15-32(33)25(2)41)21-30(22-29)37(44)40-34(19-26-11-5-3-6-12-26)35(42)23-38-31-17-18-31/h3-16,20-22,24,31,34-35,38,42H,17-19,23H2,1-2H3,(H,39,43)(H,40,44)/t24-,34+,35-/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 17: 823-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.051
BindingDB Entry DOI: 10.7270/Q2057D56
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16714
PNG
(5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl...)
Show SMILES C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@H](C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C42H43N3O4/c1-28(32-17-9-5-10-18-32)43-27-40(47)39(23-31-15-7-4-8-16-31)45-42(49)36-25-34(38-22-14-13-21-37(38)30(3)46)24-35(26-36)41(48)44-29(2)33-19-11-6-12-20-33/h4-22,24-26,28-29,39-40,43,47H,23,27H2,1-3H3,(H,44,48)(H,45,49)/t28-,29-,39+,40-/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 17: 823-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.051
BindingDB Entry DOI: 10.7270/Q2057D56
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16709
PNG
(1-N-[(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydrox...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccccc1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC1CC1)c1ccccc1
Show InChI InChI=1S/C38H41N3O4/c1-25(29-13-7-4-8-14-29)40-37(44)31-20-30(34-16-10-9-15-33(34)26(2)42)21-32(22-31)38(45)41-35(19-27-11-5-3-6-12-27)36(43)24-39-23-28-17-18-28/h3-16,20-22,25,28,35-36,39,43H,17-19,23-24H2,1-2H3,(H,40,44)(H,41,45)/t25-,35+,36-/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 17: 823-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.051
BindingDB Entry DOI: 10.7270/Q2057D56
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16033
PNG
(N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl...)
Show SMILES CN(c1cc(CCC2CC2)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)S(C)(=O)=O
Show InChI InChI=1S/C27H37N3O4S/c1-30(35(2,33)34)24-15-21(11-10-19-8-9-19)14-22(17-24)27(32)29-25(16-20-6-4-3-5-7-20)26(31)18-28-23-12-13-23/h3-7,14-15,17,19,23,25-26,28,31H,8-13,16,18H2,1-2H3,(H,29,32)/t25-,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 420n/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: 641-4 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.032
BindingDB Entry DOI: 10.7270/Q28S4N5N
More data for this
Ligand-Target Pair
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