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PubMed code 22209418

Compile data set for download or QSAR
Found 5 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))
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 |r|
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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Article
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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))
BDBM50361334
PNG
(CHEMBL1933457)
Show SMILES Nc1nc(Cc2ccc(cc2)-c2ccc(cc2)C(F)(F)F)cn1Cc1cc(F)cc(F)c1
Show InChI InChI=1S/C24H18F5N3/c25-20-9-16(10-21(26)12-20)13-32-14-22(31-23(32)30)11-15-1-3-17(4-2-15)18-5-7-19(8-6-18)24(27,28)29/h1-10,12,14H,11,13H2,(H2,30,31)
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n/an/a 5.59E+3n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50361333
PNG
(CHEMBL1933459)
Show SMILES Nc1nc(Cc2ccc(cc2)-c2cccc3oc4ccccc4c23)cn1Cc1ccccc1Cl
Show InChI InChI=1S/C29H22ClN3O/c30-25-9-3-1-6-21(25)17-33-18-22(32-29(33)31)16-19-12-14-20(15-13-19)23-8-5-11-27-28(23)24-7-2-4-10-26(24)34-27/h1-15,18H,16-17H2,(H2,31,32)
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n/an/a 5.95E+3n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50361335
PNG
(CHEMBL1933456)
Show SMILES COc1cc(OC)cc(c1)-c1ccc(Cc2cn(Cc3cc(F)cc(F)c3)c(N)n2)cc1
Show InChI InChI=1S/C25H23F2N3O2/c1-31-23-10-19(11-24(13-23)32-2)18-5-3-16(4-6-18)9-22-15-30(25(28)29-22)14-17-7-20(26)12-21(27)8-17/h3-8,10-13,15H,9,14H2,1-2H3,(H2,28,29)
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n/an/a 7.32E+3n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50361336
PNG
(CHEMBL1933455)
Show SMILES COc1cc(OC)cc(c1)-c1ccc(Cc2cn(Cc3ccc(F)cc3)c(N)n2)cc1
Show InChI InChI=1S/C25H24FN3O2/c1-30-23-12-20(13-24(14-23)31-2)19-7-3-17(4-8-19)11-22-16-29(25(27)28-22)15-18-5-9-21(26)10-6-18/h3-10,12-14,16H,11,15H2,1-2H3,(H2,27,28)
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n/an/a 7.40E+3n/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
* indicates data uncertainty>20%