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PubMed code 26264846

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110899
PNG
(CHEMBL3604697)
Show SMILES CCC[C@H](NC[C@@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C31H47N5O8S2/c1-4-8-22(31(43)44)33-17-25(37)23(15-19-9-6-13-45-19)34-29(41)24(16-20-10-7-14-46-20)35-30(42)27(18(3)5-2)36-28(40)21(32)11-12-26(38)39/h6-7,9-10,13-14,18,21-25,27,33,37H,4-5,8,11-12,15-17,32H2,1-3H3,(H,34,41)(H,35,42)(H,36,40)(H,38,39)(H,43,44)/t18-,21-,22-,23-,24-,25+,27-/m0/s1
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PubMed
n/an/a 9.40E+3n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110911
PNG
(CHEMBL3604595)
Show SMILES CCC[C@H](NC(=O)[C@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C31H45N5O9S2/c1-4-8-21(31(44)45)33-30(43)26(39)22(15-18-9-6-13-46-18)34-28(41)23(16-19-10-7-14-47-19)35-29(42)25(17(3)5-2)36-27(40)20(32)11-12-24(37)38/h6-7,9-10,13-14,17,20-23,25-26,39H,4-5,8,11-12,15-16,32H2,1-3H3,(H,33,43)(H,34,41)(H,35,42)(H,36,40)(H,37,38)(H,44,45)/t17-,20-,21-,22-,23-,25-,26+/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110908
PNG
(CHEMBL3604598)
Show SMILES CCC[C@H](NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C33H47N5O9S/c1-4-10-23(33(46)47)35-32(45)28(41)24(17-20-11-7-6-8-12-20)36-30(43)25(18-21-13-9-16-48-21)37-31(44)27(19(3)5-2)38-29(42)22(34)14-15-26(39)40/h6-9,11-13,16,19,22-25,27-28,41H,4-5,10,14-15,17-18,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,44)(H,38,42)(H,39,40)(H,46,47)/t19-,22-,23-,24-,25-,27-,28+/m0/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110910
PNG
(CHEMBL3604596)
Show SMILES CCC[C@H](NC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C30H49N5O9S/c1-6-9-20(30(43)44)32-29(42)25(38)21(14-16(3)4)33-27(40)22(15-18-10-8-13-45-18)34-28(41)24(17(5)7-2)35-26(39)19(31)11-12-23(36)37/h8,10,13,16-17,19-22,24-25,38H,6-7,9,11-12,14-15,31H2,1-5H3,(H,32,42)(H,33,40)(H,34,41)(H,35,39)(H,36,37)(H,43,44)/t17-,19-,20-,21-,22-,24-,25+/m0/s1
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n/an/a 5.60E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110909
PNG
(CHEMBL3604597)
Show SMILES CCC[C@H](NC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C33H53N5O9S/c1-4-10-23(33(46)47)35-32(45)28(41)24(17-20-11-7-6-8-12-20)36-30(43)25(18-21-13-9-16-48-21)37-31(44)27(19(3)5-2)38-29(42)22(34)14-15-26(39)40/h9,13,16,19-20,22-25,27-28,41H,4-8,10-12,14-15,17-18,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,44)(H,38,42)(H,39,40)(H,46,47)/t19-,22-,23-,24-,25-,27-,28+/m0/s1
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n/an/a 6.40E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110898
PNG
(CHEMBL3604698)
Show SMILES CCC[C@H](NC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C30H51N5O8S/c1-6-9-21(30(42)43)32-16-24(36)22(14-17(3)4)33-28(40)23(15-19-10-8-13-44-19)34-29(41)26(18(5)7-2)35-27(39)20(31)11-12-25(37)38/h8,10,13,17-18,20-24,26,32,36H,6-7,9,11-12,14-16,31H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)(H,37,38)(H,42,43)/t18-,20-,21-,22-,23-,24+,26-/m0/s1
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n/an/a 7.20E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110901
PNG
(CHEMBL3604695)
Show SMILES CCC[C@H](NC(=O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C33H53N5O9S/c1-4-10-23(33(46)47)35-32(45)28(41)24(17-20-11-7-6-8-12-20)36-30(43)25(18-21-13-9-16-48-21)37-31(44)27(19(3)5-2)38-29(42)22(34)14-15-26(39)40/h9,13,16,19-20,22-25,27-28,41H,4-8,10-12,14-15,17-18,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,44)(H,38,42)(H,39,40)(H,46,47)/t19-,22-,23-,24-,25-,27-,28-/m0/s1
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n/an/a 4.80E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110897
PNG
(CHEMBL3604700)
Show SMILES CCC[C@H](N(C)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C31H53N5O8S/c1-7-10-24(31(43)44)36(6)17-25(37)22(15-18(3)4)33-29(41)23(16-20-11-9-14-45-20)34-30(42)27(19(5)8-2)35-28(40)21(32)12-13-26(38)39/h9,11,14,18-19,21-25,27,37H,7-8,10,12-13,15-17,32H2,1-6H3,(H,33,41)(H,34,42)(H,35,40)(H,38,39)(H,43,44)/t19-,21-,22-,23-,24-,25+,27-/m0/s1
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n/an/a 6.80E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110903
PNG
(CHEMBL3604603)
Show SMILES CCC[C@H](NC(=O)[C@@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C31H45N5O9S2/c1-4-8-21(31(44)45)33-30(43)26(39)22(15-18-9-6-13-46-18)34-28(41)23(16-19-10-7-14-47-19)35-29(42)25(17(3)5-2)36-27(40)20(32)11-12-24(37)38/h6-7,9-10,13-14,17,20-23,25-26,39H,4-5,8,11-12,15-16,32H2,1-3H3,(H,33,43)(H,34,41)(H,35,42)(H,36,40)(H,37,38)(H,44,45)/t17-,20-,21-,22-,23-,25-,26-/m0/s1
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n/an/a 8.70E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110900
PNG
(CHEMBL3604696)
Show SMILES CCC[C@H](NC(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C33H47N5O9S/c1-4-10-23(33(46)47)35-32(45)28(41)24(17-20-11-7-6-8-12-20)36-30(43)25(18-21-13-9-16-48-21)37-31(44)27(19(3)5-2)38-29(42)22(34)14-15-26(39)40/h6-9,11-13,16,19,22-25,27-28,41H,4-5,10,14-15,17-18,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,44)(H,38,42)(H,39,40)(H,46,47)/t19-,22-,23-,24-,25-,27-,28-/m0/s1
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n/an/a 8.70E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110906
PNG
(CHEMBL3604600)
Show SMILES CCC[C@H](NC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C30H51N5O8S/c1-6-9-21(30(42)43)32-16-24(36)22(14-17(3)4)33-28(40)23(15-19-10-8-13-44-19)34-29(41)26(18(5)7-2)35-27(39)20(31)11-12-25(37)38/h8,10,13,17-18,20-24,26,32,36H,6-7,9,11-12,14-16,31H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)(H,37,38)(H,42,43)/t18-,20-,21-,22-,23-,24-,26-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110905
PNG
(CHEMBL3604601)
Show SMILES CCC[C@H](NC(C)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C31H53N5O8S/c1-7-10-22(31(43)44)33-19(6)27(39)23(15-17(3)4)34-29(41)24(16-20-11-9-14-45-20)35-30(42)26(18(5)8-2)36-28(40)21(32)12-13-25(37)38/h9,11,14,17-19,21-24,26-27,33,39H,7-8,10,12-13,15-16,32H2,1-6H3,(H,34,41)(H,35,42)(H,36,40)(H,37,38)(H,43,44)/t18-,19?,21-,22-,23-,24-,26-,27-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110904
PNG
(CHEMBL3604602)
Show SMILES CCC[C@H](N(C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C31H53N5O8S/c1-7-10-24(31(43)44)36(6)17-25(37)22(15-18(3)4)33-29(41)23(16-20-11-9-14-45-20)34-30(42)27(19(5)8-2)35-28(40)21(32)12-13-26(38)39/h9,11,14,18-19,21-25,27,37H,7-8,10,12-13,15-17,32H2,1-6H3,(H,33,41)(H,34,42)(H,35,40)(H,38,39)(H,43,44)/t19-,21-,22-,23-,24-,25-,27-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110902
PNG
(CHEMBL3604604)
Show SMILES CCC[C@H](NC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C30H49N5O9S/c1-6-9-20(30(43)44)32-29(42)25(38)21(14-16(3)4)33-27(40)22(15-18-10-8-13-45-18)34-28(41)24(17(5)7-2)35-26(39)19(31)11-12-23(36)37/h8,10,13,16-17,19-22,24-25,38H,6-7,9,11-12,14-15,31H2,1-5H3,(H,32,42)(H,33,40)(H,34,41)(H,35,39)(H,36,37)(H,43,44)/t17-,19-,20-,21-,22-,24-,25-/m0/s1
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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50110907
PNG
(CHEMBL3604599)
Show SMILES CCC[C@H](NC[C@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C31H47N5O8S2/c1-4-8-22(31(43)44)33-17-25(37)23(15-19-9-6-13-45-19)34-29(41)24(16-20-10-7-14-46-20)35-30(42)27(18(3)5-2)36-28(40)21(32)11-12-26(38)39/h6-7,9-10,13-14,18,21-25,27,33,37H,4-5,8,11-12,15-17,32H2,1-3H3,(H,34,41)(H,35,42)(H,36,40)(H,38,39)(H,43,44)/t18-,21-,22-,23-,24-,25-,27-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+6n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-A...


Bioorg Med Chem 23: 5626-40 (2015)


Article DOI: 10.1016/j.bmc.2015.07.023
BindingDB Entry DOI: 10.7270/Q28W3G3B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%