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Compile Data Set for Download or QSAR

Found 4 hits of Enz. Inhib. data with enzyme = 'Beta-secretase 1' and Substrate = 'FS1 FRET Substrate'   
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))
BDBM17786
PNG
((4S)-4-(2-amino-6-phenoxy-3,4-dihydroquinazolin-3-...)
Show SMILES CN(C1CCCCC1)C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N
Show InChI InChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1
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PubMed
11 -10.7n/an/an/an/an/a5.022



Johnson & Johnson Pharmaceutical



Assay Description
BACE-1 activity was measured at pH 5 using the FS1 FRET substrate. Compounds were preincubated with recombinant BACE-1 for 20 min before adding subst...


J Med Chem 50: 4261-4 (2007)


Article DOI: 10.1021/jm0705408
BindingDB Entry DOI: 10.7270/Q24M92T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM17785
PNG
(2-aminoquinazoline, 3 | 4-(2-amino-6-phenoxy-3,4-d...)
Show SMILES CN(C1CCCCC1)C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N
Show InChI InChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)
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PubMed
30 -10.2n/an/an/an/an/a5.022



Johnson & Johnson Pharmaceutical



Assay Description
BACE-1 activity was measured at pH 5 using the FS1 FRET substrate. Compounds were preincubated with recombinant BACE-1 for 20 min before adding subst...


J Med Chem 50: 4261-4 (2007)


Article DOI: 10.1021/jm0705408
BindingDB Entry DOI: 10.7270/Q24M92T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM17784
PNG
(2-aminoquinazoline, 2 | 3-[(2-amino-6-phenoxy-3,4-...)
Show SMILES CN(C1CCCCC1)C(=O)c1cccc(CN2Cc3cc(Oc4ccccc4)ccc3N=C2N)c1
Show InChI InChI=1S/C29H32N4O2/c1-32(24-11-4-2-5-12-24)28(34)22-10-8-9-21(17-22)19-33-20-23-18-26(15-16-27(23)31-29(33)30)35-25-13-6-3-7-14-25/h3,6-10,13-18,24H,2,4-5,11-12,19-20H2,1H3,(H2,30,31)
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158 -9.18n/an/an/an/an/a5.022



Johnson & Johnson Pharmaceutical



Assay Description
BACE-1 activity was measured at pH 5 using the FS1 FRET substrate. Compounds were preincubated with recombinant BACE-1 for 20 min before adding subst...


J Med Chem 50: 4261-4 (2007)


Article DOI: 10.1021/jm0705408
BindingDB Entry DOI: 10.7270/Q24M92T2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM17783
PNG
(2-aminoquinazoline, 1 | 3-(2-amino-6-benzoyl-3,4-d...)
Show SMILES CN(C1CCCCC1)C(=O)CCN1Cc2cc(ccc2N=C1N)C(=O)c1ccccc1
Show InChI InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)
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900 -8.16n/an/an/an/an/a5.022



Johnson & Johnson Pharmaceutical



Assay Description
BACE-1 activity was measured at pH 5 using the FS1 FRET substrate. Compounds were preincubated with recombinant BACE-1 for 20 min before adding subst...


J Med Chem 50: 4261-4 (2007)


Article DOI: 10.1021/jm0705408
BindingDB Entry DOI: 10.7270/Q24M92T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)