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16 similar compounds to monomer 16408

Compile data set for download or QSAR
Wt: 488.6
BDBM16020
Wt: 578.7
BDBM16034
Purchase
Wt: 596.7
BDBM16409
Wt: 556.6
BDBM16410
Wt: 584.7
BDBM16411
Wt: 612.7
BDBM16412
Wt: 606.7
BDBM16413
Wt: 580.7
BDBM50231941
Wt: 771.9
BDBM50276548
Wt: 711.9
BDBM50276552
Wt: 739.9
BDBM50276554
Wt: 729.9
BDBM50276555
Wt: 743.9
BDBM50276556
Wt: 757.9
BDBM50276557
Wt: 582.6
BDBM50299244
Displayed 1 to 15 (of 16 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 64 hits for monomerid = 16020,16034,16409,16410,16411,16412,16413,50231941,50276548,50276552,50276554,50276555,50276556,50276557,50299244   
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))
BDBM50299244
PNG
(CHEMBL591428 | N1-((2S,3S)-4-(cyclopropylamino)-3-...)
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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10n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


J Med Chem 52: 6484-8 (2009)


Article DOI: 10.1021/jm9008482
BindingDB Entry DOI: 10.7270/Q2765FC2
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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233 -9.41n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 2


(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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240 -9.39n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231941
PNG
(CHEMBL253103 | N1-((2S,3R)-3-hydroxy-4-(isopropyla...)
Show SMILES CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C31H40N4O5S/c1-21(2)32-20-29(36)28(16-23-12-8-6-9-13-23)34-31(38)26-17-25(18-27(19-26)35(4)41(5,39)40)30(37)33-22(3)24-14-10-7-11-15-24/h6-15,17-19,21-22,28-29,32,36H,16,20H2,1-5H3,(H,33,37)(H,34,38)/t22-,28+,29-/m1/s1
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425n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Cathepsin D


(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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448 -9.00n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 50: 2399-407 (2007)


Article DOI: 10.1021/jm061338s
BindingDB Entry DOI: 10.7270/Q2348HNP
More data for this
Ligand-Target Pair
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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n/an/a 10n/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))
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



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))
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 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 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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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 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))
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 2


(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 230n/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 2


(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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n/an/a 69n/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 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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n/an/a 443n/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 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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n/an/a 260n/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 2


(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 360n/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))
BDBM50231941
PNG
(CHEMBL253103 | N1-((2S,3R)-3-hydroxy-4-(isopropyla...)
Show SMILES CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C31H40N4O5S/c1-21(2)32-20-29(36)28(16-23-12-8-6-9-13-23)34-31(38)26-17-25(18-27(19-26)35(4)41(5,39)40)30(37)33-22(3)24-14-10-7-11-15-24/h6-15,17-19,21-22,28-29,32,36H,16,20H2,1-5H3,(H,33,37)(H,34,38)/t22-,28+,29-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of memapsin 2 expressed in CHO cells


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
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/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 18: 1643-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.056
BindingDB Entry DOI: 10.7270/Q2J38S96
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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n/an/a 29n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in human 293T cells


Bioorg Med Chem Lett 19: 264-74 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.096
BindingDB Entry DOI: 10.7270/Q2ZP4606
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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n/an/a 15n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 19: 264-74 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.096
BindingDB Entry DOI: 10.7270/Q2ZP4606
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
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))
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
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))
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
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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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))
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
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
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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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
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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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
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))
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
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))
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
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))
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
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))
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
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))
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/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 preincubated for 30 min measured after 30 mins


Eur J Med Chem 45: 2578-90 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.046
BindingDB Entry DOI: 10.7270/Q23778WK
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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n/an/a 29n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293T cells transfected with APP695 after 20 to 24 hrs by Western blot analysis


Eur J Med Chem 45: 2578-90 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.046
BindingDB Entry DOI: 10.7270/Q23778WK
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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n/an/a 250n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site o...


Eur J Med Chem 45: 2578-90 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.046
BindingDB Entry DOI: 10.7270/Q23778WK
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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n/an/a 1.00E+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))
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))
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 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
3D
3D Structure (crystal)
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 4.10E+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))
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/an/an/a



University of Hawaii at Manoa

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated cleavage of amyloid precursor protein by chemiluminescence assay


J Nat Prod 73: 1188-91 (2010)


Article DOI: 10.1021/np100203x
BindingDB Entry DOI: 10.7270/Q2M32VXF
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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n/an/a 15n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by cell-free FRET assay


Bioorg Med Chem Lett 21: 3992-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.007
BindingDB Entry DOI: 10.7270/Q22Z15W0
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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n/an/a 15n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 proteolytic activity


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
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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n/an/a 29n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in HEK293T cells co-transfected APP with NFEV mutation at proteolytic site by sAPP_NF cell based assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
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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n/an/an/an/a 43n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in HEK293T cells co-transfected APP with NFEV mutation at proteolytic site assessed as amyloid EV40 secretion


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
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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n/an/a 15n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
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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n/an/a 2n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
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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n/an/a 4.5n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in CHO cells co-transfected with human APP with Swedish mutation assessed as amyloid beta1-40 secreti...


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
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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n/an/a 10n/an/an/an/an/an/a



Statistical and Biological Physics Sector, SISSA-ISAS, Via Bonomea 265, 34136 Trieste, Italy.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated 1 hr before substrate addit...


Eur J Med Chem 48: 206-13 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.016
BindingDB Entry DOI: 10.7270/Q2TB17B8
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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n/an/a 250n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fluorescence assay


J Med Chem 55: 10749-65 (2012)


Article DOI: 10.1021/jm301630s
BindingDB Entry DOI: 10.7270/Q2TH8NVB
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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n/an/a 25n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay


Bioorg Med Chem 23: 1963-74 (2015)


Article DOI: 10.1016/j.bmc.2015.03.034
BindingDB Entry DOI: 10.7270/Q22N540B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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