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PubMed code 20378363

Compile data set for download or QSAR
Found 135 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))
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/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))
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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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))
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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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))
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/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))
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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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))
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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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))
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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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))
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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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))
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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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))
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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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))
BDBM16750
PNG
(2,2,2-trifluoroacetic acid; 2-oxo-N-[5-phenyl-2-(p...)
Show SMILES O=C(Nc1cc(ccc1N1CCNCC1)-c1ccccc1)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C26H23N3O3/c30-25(21-16-20-8-4-5-9-24(20)32-26(21)31)28-22-17-19(18-6-2-1-3-7-18)10-11-23(22)29-14-12-27-13-15-29/h1-11,16-17,27H,12-15H2,(H,28,30)
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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))
BDBM16742
PNG
(Coumarin Compound, 9e | N-{5-bromo-2-[4-(2-hydroxy...)
Show SMILES OCCN1CCN(CC1)c1ccc(Br)cc1NC(=O)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C22H22BrN3O4/c23-16-5-6-19(26-9-7-25(8-10-26)11-12-27)18(14-16)24-21(28)17-13-15-3-1-2-4-20(15)30-22(17)29/h1-6,13-14,27H,7-12H2,(H,24,28)
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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))
BDBM16741
PNG
(2,2,2-trifluoroacetic acid; N-[5-bromo-2-(piperazi...)
Show SMILES Brc1ccc(N2CCNCC2)c(NC(=O)c2cc3ccccc3oc2=O)c1
Show InChI InChI=1S/C20H18BrN3O3/c21-14-5-6-17(24-9-7-22-8-10-24)16(12-14)23-19(25)15-11-13-3-1-2-4-18(13)27-20(15)26/h1-6,11-12,22H,7-10H2,(H,23,25)
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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))
BDBM16740
PNG
(CHEMBL206442 | Coumarin Compound, 9c | N-[2-(4-ben...)
Show SMILES Brc1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2cc3ccccc3oc2=O)c1
Show InChI InChI=1S/C27H24BrN3O3/c28-21-10-11-24(31-14-12-30(13-15-31)18-19-6-2-1-3-7-19)23(17-21)29-26(32)22-16-20-8-4-5-9-25(20)34-27(22)33/h1-11,16-17H,12-15,18H2,(H,29,32)
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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))
BDBM16744
PNG
(CHEMBL206854 | Coumarin Compound, 10b | tert-butyl...)
Show SMILES COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(CC3)C(=O)OC(C)(C)C)c(=O)oc12
Show InChI InChI=1S/C26H28BrN3O6/c1-26(2,3)36-25(33)30-12-10-29(11-13-30)20-9-8-17(27)15-19(20)28-23(31)18-14-16-6-5-7-21(34-4)22(16)35-24(18)32/h5-9,14-15H,10-13H2,1-4H3,(H,28,31)
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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))
BDBM16724
PNG
(CHEMBL381618 | Naphthyl Compound, 3b | tert-butyl ...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(Br)cc1NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C26H28BrN3O3/c1-26(2,3)33-25(32)30-15-13-29(14-16-30)23-12-11-19(27)17-22(23)28-24(31)21-10-6-8-18-7-4-5-9-20(18)21/h4-12,17H,13-16H2,1-3H3,(H,28,31)
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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))
BDBM16747
PNG
(Coumarin Compound, 10e | N-{5-bromo-2-[4-(2-hydrox...)
Show SMILES COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(CCO)CC3)c(=O)oc12
Show InChI InChI=1S/C23H24BrN3O5/c1-31-20-4-2-3-15-13-17(23(30)32-21(15)20)22(29)25-18-14-16(24)5-6-19(18)27-9-7-26(8-10-27)11-12-28/h2-6,13-14,28H,7-12H2,1H3,(H,25,29)
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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))
BDBM16726
PNG
(CHEMBL203120 | N-[5-bromo-2-(piperazin-1-yl)phenyl...)
Show SMILES Brc1ccc(N2CCNCC2)c(NC(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C21H20BrN3O/c22-16-8-9-20(25-12-10-23-11-13-25)19(14-16)24-21(26)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,14,23H,10-13H2,(H,24,26)
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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))
BDBM50320690
PNG
(1-{[3-(4-Chloro-phenylcarbamoyl)-phenylcarbamoyl]-...)
Show SMILES Clc1ccc(NC(=O)c2cccc(NC(=O)C[n+]3ccccc3)c2)cc1
Show InChI InChI=1S/C20H16ClN3O2/c21-16-7-9-17(10-8-16)23-20(26)15-5-4-6-18(13-15)22-19(25)14-24-11-2-1-3-12-24/h1-13H,14H2,(H-,22,23,25,26)/p+1
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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))
BDBM16739
PNG
(CHEMBL207083 | Coumarin Compound, 9b | tert-butyl ...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(Br)cc1NC(=O)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C25H26BrN3O5/c1-25(2,3)34-24(32)29-12-10-28(11-13-29)20-9-8-17(26)15-19(20)27-22(30)18-14-16-6-4-5-7-21(16)33-23(18)31/h4-9,14-15H,10-13H2,1-3H3,(H,27,30)
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n/an/a 1.00E+3n/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))
BDBM16728
PNG
(N-[2-(4-benzylpiperazin-1-yl)-5-phenylphenyl]napht...)
Show SMILES O=C(Nc1cc(ccc1N1CCN(Cc2ccccc2)CC1)-c1ccccc1)c1cccc2ccccc12
Show InChI InChI=1S/C34H31N3O/c38-34(31-17-9-15-28-14-7-8-16-30(28)31)35-32-24-29(27-12-5-2-6-13-27)18-19-33(32)37-22-20-36(21-23-37)25-26-10-3-1-4-11-26/h1-19,24H,20-23,25H2,(H,35,38)
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n/an/a 1.25E+3n/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))
BDBM16046
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1R)-1-(...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1
Show InChI InChI=1S/C29H34FN3O6S/c1-21(23-10-12-25(30)13-11-23)33-29(35)24-16-26(38-19-28(34)32-15-7-3-6-14-31)18-27(17-24)39-40(36,37)20-22-8-4-2-5-9-22/h2,4-5,8-13,16-18,21H,3,6-7,14-15,19-20,31H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
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n/an/a 1.40E+3n/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))
BDBM50320694
PNG
(3-Carbamoyl-1-{[3-(4-methoxy-phenylcarbamoyl)-phen...)
Show SMILES COc1ccc(NC(=O)c2cccc(NC(=O)C[n+]3cccc(c3)C(N)=O)c2)cc1
Show InChI InChI=1S/C22H20N4O4/c1-30-19-9-7-17(8-10-19)25-22(29)15-4-2-6-18(12-15)24-20(27)14-26-11-3-5-16(13-26)21(23)28/h2-13H,14H2,1H3,(H3-,23,24,25,27,28,29)/p+1
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n/an/a 1.90E+3n/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))
BDBM50320698
PNG
(1-{[3-(4-Methyl-benzoylamino)-phenylcarbamoyl]-met...)
Show SMILES Cc1ccc(cc1)C(=O)Nc1cccc(NC(=O)C[n+]2cccc(c2)C(=O)NCCc2ccccc2)c1
Show InChI InChI=1S/C30H28N4O3/c1-22-12-14-24(15-13-22)30(37)33-27-11-5-10-26(19-27)32-28(35)21-34-18-6-9-25(20-34)29(36)31-17-16-23-7-3-2-4-8-23/h2-15,18-20H,16-17,21H2,1H3,(H2-,31,32,33,35,36,37)/p+1
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n/an/a 2.20E+3n/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))
BDBM16044
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1R)-1-p...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1
Show InChI InChI=1S/C29H35N3O6S/c1-22(24-13-7-3-8-14-24)32-29(34)25-17-26(37-20-28(33)31-16-10-4-9-15-30)19-27(18-25)38-39(35,36)21-23-11-5-2-6-12-23/h2-3,5-8,11-14,17-19,22H,4,9-10,15-16,20-21,30H2,1H3,(H,31,33)(H,32,34)/t22-/m1/s1
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n/an/a 3.40E+3n/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))
BDBM50320691
PNG
(1-{[3-(4-Methoxy-phenylcarbamoyl)-phenylcarbamoyl]...)
Show SMILES COc1ccc(NC(=O)c2cccc(NC(=O)C[n+]3ccccc3)c2)cc1
Show InChI InChI=1S/C21H19N3O3/c1-27-19-10-8-17(9-11-19)23-21(26)16-6-5-7-18(14-16)22-20(25)15-24-12-3-2-4-13-24/h2-14H,15H2,1H3,(H-,22,23,25,26)/p+1
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n/an/a 3.70E+3n/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))
BDBM50320600
PNG
(1-{4-(4'-chlorophenyl)-2-[(naphthalene-1-carbonyl)...)
Show SMILES O=C(CCCCC1SCCS1)N1CCN(CC1)c1ccc(cc1NC(=O)c1cccc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C35H37N3O2S2/c39-33(15-6-7-16-34-41-23-24-42-34)38-21-19-37(20-22-38)32-18-17-28(26-9-2-1-3-10-26)25-31(32)36-35(40)30-14-8-12-27-11-4-5-13-29(27)30/h1-5,8-14,17-18,25,34H,6-7,15-16,19-24H2,(H,36,40)
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n/an/a 3.80E+3n/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))
BDBM50320696
PNG
(3-Phenethylcarbamoyl-1-[(3-p-tolylcarbamoyl-phenyl...)
Show SMILES Cc1ccc(NC(=O)c2cccc(NC(=O)C[n+]3cccc(c3)C(=O)NCCc3ccccc3)c2)cc1
Show InChI InChI=1S/C30H28N4O3/c1-22-12-14-26(15-13-22)33-30(37)24-9-5-11-27(19-24)32-28(35)21-34-18-6-10-25(20-34)29(36)31-17-16-23-7-3-2-4-8-23/h2-15,18-20H,16-17,21H2,1H3,(H2-,31,32,33,35,36,37)/p+1
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n/an/a 4.00E+3n/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))
BDBM16745
PNG
(CHEMBL381617 | Coumarin Compound, 10c | N-[2-(4-be...)
Show SMILES COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(Cc4ccccc4)CC3)c(=O)oc12
Show InChI InChI=1S/C28H26BrN3O4/c1-35-25-9-5-8-20-16-22(28(34)36-26(20)25)27(33)30-23-17-21(29)10-11-24(23)32-14-12-31(13-15-32)18-19-6-3-2-4-7-19/h2-11,16-17H,12-15,18H2,1H3,(H,30,33)
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n/an/a 5.00E+3n/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))
BDBM16725
PNG
(CHEMBL380521 | N-[2-(4-benzylpiperazin-1-yl)-5-bro...)
Show SMILES Brc1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C28H26BrN3O/c29-23-13-14-27(32-17-15-31(16-18-32)20-21-7-2-1-3-8-21)26(19-23)30-28(33)25-12-6-10-22-9-4-5-11-24(22)25/h1-14,19H,15-18,20H2,(H,30,33)
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n/an/a 5.00E+3n/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))
BDBM16746
PNG
(2,2,2-trifluoroacetic acid; N-[5-bromo-2-(piperazi...)
Show SMILES COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCNCC3)c(=O)oc12
Show InChI InChI=1S/C21H20BrN3O4/c1-28-18-4-2-3-13-11-15(21(27)29-19(13)18)20(26)24-16-12-14(22)5-6-17(16)25-9-7-23-8-10-25/h2-6,11-12,23H,7-10H2,1H3,(H,24,26)
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n/an/a 5.00E+3n/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))
BDBM50320629
PNG
(2-chloro-5-(5-((2-(4-(4-fluorophenylamino)-6-morph...)
Show SMILES OC(=O)c1cc(ccc1Cl)-c1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(n2)N2CCOCC2)o1
Show InChI InChI=1S/C25H21ClFN7O4/c26-20-7-1-15(13-19(20)22(35)36)21-8-6-18(38-21)14-28-33-24-30-23(29-17-4-2-16(27)3-5-17)31-25(32-24)34-9-11-37-12-10-34/h1-8,13H,9-12,14H2,(H,35,36)(H,29,30,31,32)
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n/an/a 7.10E+3n/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))
BDBM16738
PNG
(Coumarin Compound, 9a | N-[5-bromo-2-(morpholin-4-...)
Show SMILES Brc1ccc(N2CCOCC2)c(NC(=O)c2cc3ccccc3oc2=O)c1
Show InChI InChI=1S/C20H17BrN2O4/c21-14-5-6-17(23-7-9-26-10-8-23)16(12-14)22-19(24)15-11-13-3-1-2-4-18(13)27-20(15)25/h1-6,11-12H,7-10H2,(H,22,24)
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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))
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))
BDBM16743
PNG
(Coumarin Compound, 10a | N-[5-bromo-2-(morpholin-4...)
Show SMILES COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCOCC3)c(=O)oc12
Show InChI InChI=1S/C21H19BrN2O5/c1-27-18-4-2-3-13-11-15(21(26)29-19(13)18)20(25)23-16-12-14(22)5-6-17(16)24-7-9-28-10-8-24/h2-6,11-12H,7-10H2,1H3,(H,23,25)
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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))
BDBM50320606
PNG
(2-((2-(4,6-bis(phenylamino)-1,3,5-triazin-2-yl)hyd...)
Show SMILES Oc1c(Cl)cc(Cl)cc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
Show InChI InChI=1S/C22H17Cl2N7O/c23-15-11-14(19(32)18(24)12-15)13-25-31-22-29-20(26-16-7-3-1-4-8-16)28-21(30-22)27-17-9-5-2-6-10-17/h1-12,32H,13H2,(H2,26,27,28,29,30)
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n/an/a 1.12E+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))
BDBM50320618
PNG
(4-ethoxy-6-(2-(4-iodo-2-methylphenyl)hydrazinyl)-N...)
Show SMILES CCOc1nc(NCCN2CCOCC2)nc(NNc2ccc(I)cc2C)n1
Show InChI InChI=1S/C18H26IN7O2/c1-3-28-18-22-16(20-6-7-26-8-10-27-11-9-26)21-17(23-18)25-24-15-5-4-14(19)12-13(15)2/h4-5,12,24H,3,6-11H2,1-2H3,(H2,20,21,22,23,25)
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n/an/a 1.19E+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))
BDBM50320697
PNG
(1-{[3-(4-Chloro-phenylcarbamoyl)-phenylcarbamoyl]-...)
Show SMILES Clc1ccc(NC(=O)c2cccc(NC(=O)C[n+]3cccc(c3)C(=O)NCCc3ccccc3)c2)cc1
Show InChI InChI=1S/C29H25ClN4O3/c30-24-11-13-25(14-12-24)33-29(37)22-8-4-10-26(18-22)32-27(35)20-34-17-5-9-23(19-34)28(36)31-16-15-21-6-2-1-3-7-21/h1-14,17-19H,15-16,20H2,(H2-,31,32,33,35,36,37)/p+1
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n/an/a 1.20E+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))
BDBM50320692
PNG
(1{[3-(4-Methyl-benzoylamino)-phenylcarbamoyl]-meth...)
Show SMILES Cc1ccc(cc1)C(=O)Nc1cccc(NC(=O)C[n+]2ccccc2)c1
Show InChI InChI=1S/C21H19N3O2/c1-16-8-10-17(11-9-16)21(26)23-19-7-5-6-18(14-19)22-20(25)15-24-12-3-2-4-13-24/h2-14H,15H2,1H3,(H-,22,23,25,26)/p+1
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n/an/a 1.30E+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))
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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n/an/a 1.40E+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))
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))
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))
BDBM16723
PNG
(N-[5-bromo-2-(morpholin-4-yl)phenyl]naphthalene-1-...)
Show SMILES Brc1ccc(N2CCOCC2)c(NC(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C21H19BrN2O2/c22-16-8-9-20(24-10-12-26-13-11-24)19(14-16)23-21(25)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,14H,10-13H2,(H,23,25)
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n/an/a 2.00E+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))
BDBM50320613
PNG
(2,4-dibromo-6-((2-(4-(3-chloro-4-methylphenylamino...)
Show SMILES Cc1ccc(Nc2nc(N=NCc3cc(Br)cc(Br)c3O)nc(n2)N2CCOCC2)cc1Cl
Show InChI InChI=1S/C21H20Br2ClN7O2/c1-12-2-3-15(10-17(12)24)26-19-27-20(29-21(28-19)31-4-6-33-7-5-31)30-25-11-13-8-14(22)9-16(23)18(13)32/h2-3,8-10,32H,4-7,11H2,1H3,(H,26,27,28,29)
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n/an/a 2.06E+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))
BDBM16043
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-(2-cyanoph...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(c1)-c1ccccc1C#N)c1ccccc1
Show InChI InChI=1S/C29H32N4O3/c1-21(22-10-4-2-5-11-22)33-29(35)25-16-24(27-13-7-6-12-23(27)19-31)17-26(18-25)36-20-28(34)32-15-9-3-8-14-30/h2,4-7,10-13,16-18,21H,3,8-9,14-15,20,30H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
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n/an/a 2.10E+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))
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))
BDBM50320632
PNG
((R)-5-(2-(5-aminopentylamino)-2-oxoethoxy)-N1-(1-p...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(c1)C(=O)N(C=C)C=C)c1ccccc1
Show InChI InChI=1S/C27H34N4O4/c1-4-31(5-2)27(34)23-16-22(26(33)30-20(3)21-12-8-6-9-13-21)17-24(18-23)35-19-25(32)29-15-11-7-10-14-28/h4-6,8-9,12-13,16-18,20H,1-2,7,10-11,14-15,19,28H2,3H3,(H,29,32)(H,30,33)/t20-/m1/s1
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n/an/a 2.50E+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))
BDBM50320610
PNG
(2-((2-(4,6-bis(phenylamino)-1,3,5-triazin-2-yl)hyd...)
Show SMILES Oc1c(I)cc(I)cc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
Show InChI InChI=1S/C22H17I2N7O/c23-15-11-14(19(32)18(24)12-15)13-25-31-22-29-20(26-16-7-3-1-4-8-16)28-21(30-22)27-17-9-5-2-6-10-17/h1-12,32H,13H2,(H2,26,27,28,29,30)
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n/an/a 2.55E+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))
BDBM50320626
PNG
(5-(5-((2-(4-(4-fluorophenylamino)-6-(piperidin-1-y...)
Show SMILES OC(=O)c1cc(ccc1O)-c1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(n2)N2CCCCC2)o1
Show InChI InChI=1S/C26H24FN7O4/c27-17-5-7-18(8-6-17)29-24-30-25(32-26(31-24)34-12-2-1-3-13-34)33-28-15-19-9-11-22(38-19)16-4-10-21(35)20(14-16)23(36)37/h4-11,14,35H,1-3,12-13,15H2,(H,36,37)(H,29,30,31,32)
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n/an/a 2.79E+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))
BDBM50320693
PNG
(3-Carbamoyl-1-{[3-(4-chloro-phenylcarbamoyl)-pheny...)
Show SMILES NC(=O)c1ccc[n+](CC(=O)Nc2cccc(c2)C(=O)Nc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C21H17ClN4O3/c22-16-6-8-17(9-7-16)25-21(29)14-3-1-5-18(11-14)24-19(27)13-26-10-2-4-15(12-26)20(23)28/h1-12H,13H2,(H3-,23,24,25,27,28,29)/p+1
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n/an/a 3.02E+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))
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))
BDBM50320695
PNG
(1-[(3-Benzoylamino-phenylcarbamoyl)-methyl]3-carba...)
Show SMILES NC(=O)c1ccc[n+](CC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
Show InChI InChI=1S/C21H18N4O3/c22-20(27)16-8-5-11-25(13-16)14-19(26)23-17-9-4-10-18(12-17)24-21(28)15-6-2-1-3-7-15/h1-13H,14H2,(H3-,22,23,24,26,27,28)/p+1
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n/an/a 4.47E+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))
BDBM50320607
PNG
(2,4-dibromo-6-((2-(4-(morpholinomethyl)-6-(p-tolyl...)
Show SMILES Cc1ccc(Nc2nc(CN3CCOCC3)nc(N=NCc3cc(Br)cc(Br)c3O)n2)cc1
Show InChI InChI=1S/C22H23Br2N7O2/c1-14-2-4-17(5-3-14)26-21-27-19(13-31-6-8-33-9-7-31)28-22(29-21)30-25-12-15-10-16(23)11-18(24)20(15)32/h2-5,10-11,32H,6-9,12-13H2,1H3,(H,26,27,28,29)
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n/an/a 4.81E+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))
BDBM50320682
PNG
(CHEMBL1164332 | S-benzo[d]thiazol-2-yl 2-(2-(2-(4-...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(CCSC)C(=O)NNC(=O)Sc1nc2ccccc2s1
Show InChI InChI=1S/C28H27N5O5S3/c1-38-18-13-11-17(12-14-18)24(34)29-20-8-4-3-7-19(20)25(35)30-22(15-16-39-2)26(36)32-33-27(37)41-28-31-21-9-5-6-10-23(21)40-28/h3-14,22H,15-16H2,1-2H3,(H,29,34)(H,30,35)(H,32,36)(H,33,37)
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n/an/a 5.00E+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))
BDBM50320611
PNG
(4-((2-(4,6-bis(phenylamino)-1,3,5-triazin-2-yl)hyd...)
Show SMILES Oc1c(Br)cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Br
Show InChI InChI=1S/C22H17Br2N7O/c23-17-11-14(12-18(24)19(17)32)13-25-31-22-29-20(26-15-7-3-1-4-8-15)28-21(30-22)27-16-9-5-2-6-10-16/h1-12,32H,13H2,(H2,26,27,28,29,30)
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n/an/a 5.39E+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))
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 6.30E+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))
BDBM50320615
PNG
(2,6-dibromo-4-((2-(4-(2,5-dimethylphenylamino)-6-m...)
Show SMILES Cc1ccc(C)c(Nc2nc(N=NCc3cc(Br)c(O)c(Br)c3C)nc(n2)N2CCOCC2)c1
Show InChI InChI=1S/C23H25Br2N7O2/c1-13-4-5-14(2)18(10-13)27-21-28-22(30-23(29-21)32-6-8-34-9-7-32)31-26-12-16-11-17(24)20(33)19(25)15(16)3/h4-5,10-11,33H,6-9,12H2,1-3H3,(H,27,28,29,30)
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n/an/a 8.18E+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))
BDBM50320659
PNG
(3-(3-chloro-4-methoxyphenyl)-N-(2-(6-methylpyridin...)
Show SMILES COc1ccc(cc1Cl)-n1nc(C(=O)NCC(=O)Nc2cccc(C)n2)c2ccccc2c1=O
Show InChI InChI=1S/C24H20ClN5O4/c1-14-6-5-9-20(27-14)28-21(31)13-26-23(32)22-16-7-3-4-8-17(16)24(33)30(29-22)15-10-11-19(34-2)18(25)12-15/h3-12H,13H2,1-2H3,(H,26,32)(H,27,28,31)
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n/an/a 1.00E+5n/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))
BDBM50320671
PNG
(3-(4-chlorobenzyl)-N-(2-(4-ethylpiperazin-1-yl)eth...)
Show SMILES CCN1CCN(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)CC1
Show InChI InChI=1S/C24H28ClN5O2S/c1-2-28-11-13-29(14-12-28)10-9-26-22(31)18-5-8-20-21(15-18)27-24(33)30(23(20)32)16-17-3-6-19(25)7-4-17/h3-8,15H,2,9-14,16H2,1H3,(H,26,31)(H,27,33)
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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))
BDBM50320688
PNG
(CHEMBL1164435 | N'-(3-ethoxy-4-hydroxy-5-iodobenzy...)
Show SMILES CCOc1cc(C=NNC(=O)COc2ccc(C)cc2)cc(I)c1O
Show InChI InChI=1S/C18H19IN2O4/c1-3-24-16-9-13(8-15(19)18(16)23)10-20-21-17(22)11-25-14-6-4-12(2)5-7-14/h4-10,23H,3,11H2,1-2H3,(H,21,22)
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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))
BDBM50320664
PNG
(4-((6,7-dimethoxy-2,4-dioxo-1,2-dihydroquinazolin-...)
Show SMILES COc1cc2[nH]c(=O)n(Cc3ccc(cc3)C(=O)NCc3ccc(C)cc3)c(=O)c2cc1OC
Show InChI InChI=1S/C26H25N3O5/c1-16-4-6-17(7-5-16)14-27-24(30)19-10-8-18(9-11-19)15-29-25(31)20-12-22(33-2)23(34-3)13-21(20)28-26(29)32/h4-13H,14-15H2,1-3H3,(H,27,30)(H,28,32)
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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))
BDBM50320662
PNG
(6-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-(2-(...)
Show SMILES CN(C)CCNC(=O)c1cnc2ccc(cc2c1O)S(=O)(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C23H26N4O4S/c1-26(2)12-10-24-23(29)20-14-25-21-8-7-18(13-19(21)22(20)28)32(30,31)27-11-9-16-5-3-4-6-17(16)15-27/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,29)(H,25,28)
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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))
BDBM50320614
PNG
(CHEMBL1163652 | N-(4-chlorobenzyl)-4-(2-(4-chlorob...)
Show SMILES Clc1ccc(CNc2nc(N=NCc3ccc(Cl)cc3)nc(n2)N2CCOCC2)cc1
Show InChI InChI=1S/C21H21Cl2N7O/c22-17-5-1-15(2-6-17)13-24-19-26-20(28-21(27-19)30-9-11-31-12-10-30)29-25-14-16-3-7-18(23)8-4-16/h1-8H,9-14H2,(H,24,26,27,28)
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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))
BDBM50320637
PNG
(3-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-...)
Show SMILES Fc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NS(=O)(=O)c3ccc4OCCOc4c3)c2)cc1
Show InChI InChI=1S/C33H31FN4O6S/c34-25-7-4-21(5-8-25)17-35-33(40)23-6-10-29(37-18-22-14-24(20-37)28-2-1-3-32(39)38(28)19-22)27(15-23)36-45(41,42)26-9-11-30-31(16-26)44-13-12-43-30/h1-11,15-16,22,24,36H,12-14,17-20H2,(H,35,40)
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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))
BDBM50320654
PNG
(6-(4-methylpiperidin-1-ylsulfonyl)-2-oxo-N-(3-(pyr...)
Show SMILES CC1CCN(CC1)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCN3CCCC3)c2c1
Show InChI InChI=1S/C23H32N4O4S/c1-17-7-13-27(14-8-17)32(30,31)18-5-6-21-19(15-18)20(16-22(28)25-21)23(29)24-9-4-12-26-10-2-3-11-26/h5-6,15-17H,2-4,7-14H2,1H3,(H,24,29)(H,25,28)
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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))
BDBM50320649
PNG
(3-(3-bromobenzyl)-N-((1-ethylpyrrolidin-2-yl)methy...)
Show SMILES CCN1CCCC1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1cccc(Br)c1)c2=O
Show InChI InChI=1S/C23H25BrN4O2S/c1-2-27-10-4-7-18(27)13-25-21(29)16-8-9-19-20(12-16)26-23(31)28(22(19)30)14-15-5-3-6-17(24)11-15/h3,5-6,8-9,11-12,18H,2,4,7,10,13-14H2,1H3,(H,25,29)(H,26,31)
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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))
BDBM50320622
PNG
(CHEMBL1164331 | N-(2-chloro-4-methylphenyl)-4-(2-(...)
Show SMILES Cc1ccc(Nc2nc(N=NCc3ccc(Cl)c(Cl)c3)nc(n2)N2CCOCC2)c(Cl)c1
Show InChI InChI=1S/C21H20Cl3N7O/c1-13-2-5-18(17(24)10-13)26-19-27-20(29-21(28-19)31-6-8-32-9-7-31)30-25-12-14-3-4-15(22)16(23)11-14/h2-5,10-11H,6-9,12H2,1H3,(H,26,27,28,29)
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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))
BDBM50320652
PNG
(CHEMBL1164610 | N-(2-(2-methylpiperidin-1-yl)ethyl...)
Show SMILES CC1CCCCN1CCNC(=O)c1cc(=O)[nH]c2ccc(cc12)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C23H32N4O4S/c1-17-7-3-6-11-26(17)14-10-24-23(29)20-16-22(28)25-21-9-8-18(15-19(20)21)32(30,31)27-12-4-2-5-13-27/h8-9,15-17H,2-7,10-14H2,1H3,(H,24,29)(H,25,28)
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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))
BDBM50320665
PNG
(CHEMBL1165814 | N-(3-(4-butylphenylamino)quinoxali...)
Show SMILES CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C24H23ClN4O2S/c1-2-3-6-17-9-13-19(14-10-17)26-23-24(28-22-8-5-4-7-21(22)27-23)29-32(30,31)20-15-11-18(25)12-16-20/h4-5,7-16H,2-3,6H2,1H3,(H,26,27)(H,28,29)
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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))
BDBM50320650
PNG
(CHEMBL1164464 | N-(4-chlorophenethyl)-4-((6-morpho...)
Show SMILES Clc1ccc(CCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(cc4c3=O)N3CCOCC3)cc2)cc1
Show InChI InChI=1S/C28H27ClN4O3S/c29-22-7-3-19(4-8-22)11-12-30-26(34)21-5-1-20(2-6-21)18-33-27(35)24-17-23(32-13-15-36-16-14-32)9-10-25(24)31-28(33)37/h1-10,17H,11-16,18H2,(H,30,34)(H,31,37)
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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))
BDBM50320645
PNG
(CHEMBL1164841 | N-benzyl-6-bromo-3-(4-ethylphenyl)...)
Show SMILES CCc1ccc(cc1)N1C(=O)Nc2ccc(Br)cc2C1(O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H22BrN3O3/c1-2-16-8-11-19(12-9-16)28-23(30)27-21-13-10-18(25)14-20(21)24(28,31)22(29)26-15-17-6-4-3-5-7-17/h3-14,31H,2,15H2,1H3,(H,26,29)(H,27,30)
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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))
BDBM50320625
PNG
(CHEMBL1163660 | N2-benzyl-N4-(4-(chlorodifluoromet...)
Show SMILES FC(F)(Cl)Oc1ccc(Nc2nc(NCc3ccccc3)nc(n2)N2CCCCC2)cc1
Show InChI InChI=1S/C22H23ClF2N6O/c23-22(24,25)32-18-11-9-17(10-12-18)27-20-28-19(26-15-16-7-3-1-4-8-16)29-21(30-20)31-13-5-2-6-14-31/h1,3-4,7-12H,2,5-6,13-15H2,(H2,26,27,28,29,30)
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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))
BDBM50247722
PNG
(2-(3-Allyl-4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]t...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nc3sc4CCCCc4c3c(=O)n2CC=C)cc1
Show InChI InChI=1S/C21H22N4O4S3/c1-2-11-25-20(27)18-15-5-3-4-6-16(15)31-19(18)24-21(25)30-12-17(26)23-13-7-9-14(10-8-13)32(22,28)29/h2,7-10H,1,3-6,11-12H2,(H,23,26)(H2,22,28,29)
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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))
BDBM50320672
PNG
(1-(4-chlorophenyl)-N-(1,3-dihydroxy-1-(4-(methylth...)
Show SMILES CSc1ccc(cc1)C(O)C(CO)NC(=O)c1cc2C(=O)CC(C)(C)Cc2n(-c2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C28H29ClN2O5S/c1-28(2)13-23-20(24(33)14-28)12-21(27(36)31(23)18-8-6-17(29)7-9-18)26(35)30-22(15-32)25(34)16-4-10-19(37-3)11-5-16/h4-12,22,25,32,34H,13-15H2,1-3H3,(H,30,35)
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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))
BDBM50320628
PNG
((4-{[4-(4-fluoro-phenylamino)-6-piperidin-1-yl-[1,...)
Show SMILES COc1cc(CN=Nc2nc(Nc3ccc(F)cc3)nc(n2)N2CCCCC2)ccc1OCC(O)=O
Show InChI InChI=1S/C24H26FN7O4/c1-35-20-13-16(5-10-19(20)36-15-21(33)34)14-26-31-23-28-22(27-18-8-6-17(25)7-9-18)29-24(30-23)32-11-3-2-4-12-32/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,33,34)(H,27,28,29,30)
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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))
BDBM50320620
PNG
(6-(2-(3,4-dichlorobenzylidene)hydrazinyl)-N2,N4-di...)
Show SMILES Clc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl
Show InChI InChI=1S/C22H17Cl2N7/c23-18-12-11-15(13-19(18)24)14-25-31-22-29-20(26-16-7-3-1-4-8-16)28-21(30-22)27-17-9-5-2-6-10-17/h1-13H,14H2,(H2,26,27,28,29,30)
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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))
BDBM50320612
PNG
(2,4-dibromo-6-((2-(4-(2,5-dimethylphenylamino)-6-m...)
Show SMILES Cc1ccc(C)c(Nc2nc(N=NCc3cc(Br)cc(Br)c3O)nc(n2)N2CCOCC2)c1
Show InChI InChI=1S/C22H23Br2N7O2/c1-13-3-4-14(2)18(9-13)26-20-27-21(29-22(28-20)31-5-7-33-8-6-31)30-25-12-15-10-16(23)11-17(24)19(15)32/h3-4,9-11,32H,5-8,12H2,1-2H3,(H,26,27,28,29)
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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))
BDBM50320674
PNG
(6-(N-methyl-N-m-tolylsulfamoyl)-N-(2-morpholinoeth...)
Show SMILES CN(c1cccc(C)c1)S(=O)(=O)c1ccc2ncc(C(=O)NCCN3CCOCC3)c(O)c2c1
Show InChI InChI=1S/C24H28N4O5S/c1-17-4-3-5-18(14-17)27(2)34(31,32)19-6-7-22-20(15-19)23(29)21(16-26-22)24(30)25-8-9-28-10-12-33-13-11-28/h3-7,14-16H,8-13H2,1-2H3,(H,25,30)(H,26,29)
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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))
BDBM50320661
PNG
(2-(6-bromo-2-(morpholinomethyl)-4-phenylquinazolin...)
Show SMILES NNC(=O)CN1C(c2ccccc2)c2cc(Br)ccc2N=C1CN1CCOCC1
Show InChI InChI=1S/C21H24BrN5O2/c22-16-6-7-18-17(12-16)21(15-4-2-1-3-5-15)27(14-20(28)25-23)19(24-18)13-26-8-10-29-11-9-26/h1-7,12,21H,8-11,13-14,23H2,(H,25,28)
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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))
BDBM50320684
PNG
(CHEMBL1164743 | N,N'-(2-hydroxypropane-1,3-diyl)bi...)
Show SMILES OC(CNC(=O)c1ccccc1NC(=O)c1ccccc1)CNC(=O)c1ccccc1NC(=O)c1ccccc1
Show InChI InChI=1S/C31H28N4O5/c36-23(19-32-30(39)24-15-7-9-17-26(24)34-28(37)21-11-3-1-4-12-21)20-33-31(40)25-16-8-10-18-27(25)35-29(38)22-13-5-2-6-14-22/h1-18,23,36H,19-20H2,(H,32,39)(H,33,40)(H,34,37)(H,35,38)
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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))
BDBM50320609
PNG
(2,4-diiodo-6-((2-(4-morpholino-6-(naphthalen-1-yla...)
Show SMILES Oc1c(I)cc(I)cc1CN=Nc1nc(Nc2cccc3ccccc23)nc(n1)N1CCOCC1
Show InChI InChI=1S/C24H21I2N7O2/c25-17-12-16(21(34)19(26)13-17)14-27-32-23-29-22(30-24(31-23)33-8-10-35-11-9-33)28-20-7-3-5-15-4-1-2-6-18(15)20/h1-7,12-13,34H,8-11,14H2,(H,28,29,30,31)
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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))
BDBM50320617
PNG
(2-(4-chlorophenyl)-3-(4-(phenylamino)-6-(piperidin...)
Show SMILES Clc1ccc(cc1)C1SCC(=O)N1Nc1nc(Nc2ccccc2)nc(n1)N1CCCCC1
Show InChI InChI=1S/C23H24ClN7OS/c24-17-11-9-16(10-12-17)20-31(19(32)15-33-20)29-22-26-21(25-18-7-3-1-4-8-18)27-23(28-22)30-13-5-2-6-14-30/h1,3-4,7-12,20H,2,5-6,13-15H2,(H2,25,26,27,28,29)
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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))
BDBM50320647
PNG
(2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)...)
Show SMILES FC(F)(F)C(F)(F)C(F)(F)Sc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O
Show InChI InChI=1S/C19H13F7N2O2S2/c20-17(21,18(22,23)24)19(25,26)32-13-8-4-2-6-11(13)27-15(29)9-14-16(30)28-10-5-1-3-7-12(10)31-14/h1-8,14H,9H2,(H,27,29)(H,28,30)
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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))
BDBM50320644
PNG
(2-((2-hexyl-4-oxoquinazolin-3(4H)-ylamino)(hydroxy...)
Show SMILES CCCCCCc1nc2ccccc2c(=O)n1NC(O)c1c(O)c2cccc3CCCn(c23)c1=O
Show InChI InChI=1S/C27H30N4O4/c1-2-3-4-5-15-21-28-20-14-7-6-12-18(20)26(34)31(21)29-25(33)22-24(32)19-13-8-10-17-11-9-16-30(23(17)19)27(22)35/h6-8,10,12-14,25,29,32-33H,2-5,9,11,15-16H2,1H3
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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))
BDBM50320651
PNG
(4-(5-ethyl-2-(ethylthio)thiophen-3-yl)-2,7,7-trime...)
Show SMILES CCSc1sc(CC)cc1C1C2C(=O)CC(C)(C)CC2=NC(C)=C1C(=O)Nc1ccc(C)cn1
Show InChI InChI=1S/C27H33N3O2S2/c1-7-17-11-18(26(34-17)33-8-2)23-22(25(32)30-21-10-9-15(3)14-28-21)16(4)29-19-12-27(5,6)13-20(31)24(19)23/h9-11,14,23-24H,7-8,12-13H2,1-6H3,(H,28,30,32)
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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))
BDBM50320640
PNG
(2-(2-(2-(8-methyl-2-oxo-4-propyl-2H-chromen-7-ylox...)
Show SMILES CCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)NCC(O)=O)ccc12
Show InChI InChI=1S/C19H22N2O7/c1-3-4-12-7-18(26)28-19-11(2)14(6-5-13(12)19)27-10-16(23)20-8-15(22)21-9-17(24)25/h5-7H,3-4,8-10H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
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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))
BDBM50320660
PNG
(CHEMBL1165197 | N-(4-chlorophenethyl)-4-((2-thioxo...)
Show SMILES Clc1ccc(CCNC(=O)C2CCC(CNc3[nH]c(=S)nc4ccccc34)CC2)cc1
Show InChI InChI=1S/C24H27ClN4OS/c25-19-11-7-16(8-12-19)13-14-26-23(30)18-9-5-17(6-10-18)15-27-22-20-3-1-2-4-21(20)28-24(31)29-22/h1-4,7-8,11-12,17-18H,5-6,9-10,13-15H2,(H,26,30)(H2,27,28,29,31)
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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))
BDBM50320673
PNG
(CHEMBL1163700 | benzyl 4-(3-bromo-5-ethoxy-4-hydro...)
Show SMILES CCOc1cc(cc(Br)c1O)C1C2C(=O)CC(C)(C)CC2=NC(C)=C1C(=O)OCc1ccccc1
Show InChI InChI=1S/C28H30BrNO5/c1-5-34-22-12-18(11-19(29)26(22)32)24-23(27(33)35-15-17-9-7-6-8-10-17)16(2)30-20-13-28(3,4)14-21(31)25(20)24/h6-12,24-25,32H,5,13-15H2,1-4H3
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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))
BDBM50320687
PNG
(CHEMBL1163234 | benzyl 6-(2-(benzyloxy)-2-oxoethyl...)
Show SMILES CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(COCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
Show InChI InChI=1S/C35H41N3O9/c1-35(2,3)47-34(43)38-28(19-30(39)45-22-26-15-9-5-10-16-26)33(42)37-29(24-44-21-25-13-7-4-8-14-25)32(41)36-20-31(40)46-23-27-17-11-6-12-18-27/h4-18,28-29H,19-24H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)
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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))
BDBM50320634
PNG
(3-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-...)
Show SMILES Cc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NS(=O)(=O)c3ccc4OCCOc4c3)c2)cc1
Show InChI InChI=1S/C34H34N4O6S/c1-22-5-7-23(8-6-22)18-35-34(40)25-9-11-30(37-19-24-15-26(21-37)29-3-2-4-33(39)38(29)20-24)28(16-25)36-45(41,42)27-10-12-31-32(17-27)44-14-13-43-31/h2-12,16-17,24,26,36H,13-15,18-21H2,1H3,(H,35,40)
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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))
BDBM50320677
PNG
(CHEMBL1163218 | N-(2-benzoyl-4-chlorophenyl)-4-(6-...)
Show SMILES Clc1ccc(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4cc(Br)ccc4n3)cc2)c(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C34H22BrClN4O2/c35-24-13-17-29-27(19-24)31(21-7-3-1-4-8-21)40-34(39-29)37-26-15-11-23(12-16-26)33(42)38-30-18-14-25(36)20-28(30)32(41)22-9-5-2-6-10-22/h1-20H,(H,38,42)(H,37,39,40)
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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))
BDBM50320655
PNG
(3-acetamido-N-(3-chloro-5-fluorobenzyl)-4-(4-chlor...)
Show SMILES CC(=O)Nc1cc(ccc1Sc1ccc(Cl)cc1)C(=O)NCc1cc(F)cc(Cl)c1
Show InChI InChI=1S/C22H17Cl2FN2O2S/c1-13(28)27-20-10-15(2-7-21(20)30-19-5-3-16(23)4-6-19)22(29)26-12-14-8-17(24)11-18(25)9-14/h2-11H,12H2,1H3,(H,26,29)(H,27,28)
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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))
BDBM50320676
PNG
(CHEMBL1164239 | N-(5-bromopyridin-2-yl)-4-(4-ethyl...)
Show SMILES CCSc1scc(CC)c1C1C2C(=O)CC(C)(C)CC2=NC(C)=C1C(=O)Nc1ccc(Br)cn1
Show InChI InChI=1S/C26H30BrN3O2S2/c1-6-15-13-34-25(33-7-2)21(15)23-20(24(32)30-19-9-8-16(27)12-28-19)14(3)29-17-10-26(4,5)11-18(31)22(17)23/h8-9,12-13,22-23H,6-7,10-11H2,1-5H3,(H,28,30,32)
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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))
BDBM50320605
PNG
(2-bromo-6-methoxy-4-((2-(4-morpholino-6-(phenylami...)
Show SMILES COc1cc(CN=Nc2nc(Nc3ccccc3)nc(n2)N2CCOCC2)cc(Br)c1O
Show InChI InChI=1S/C21H22BrN7O3/c1-31-17-12-14(11-16(22)18(17)30)13-23-28-20-25-19(24-15-5-3-2-4-6-15)26-21(27-20)29-7-9-32-10-8-29/h2-6,11-12,30H,7-10,13H2,1H3,(H,24,25,26,27)
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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))
BDBM50320633
PNG
(CHEMBL1163250 | N-(2-Chloro-benzyl)-3-(2,3-dihydro...)
Show SMILES Clc1ccccc1CNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3OCCOc3c2)c1
Show InChI InChI=1S/C33H31ClN4O6S/c34-26-5-2-1-4-23(26)17-35-33(40)22-8-10-29(37-18-21-14-24(20-37)28-6-3-7-32(39)38(28)19-21)27(15-22)36-45(41,42)25-9-11-30-31(16-25)44-13-12-43-30/h1-11,15-16,21,24,36H,12-14,17-20H2,(H,35,40)
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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))
BDBM50320623
PNG
(CHEMBL1163230 | N-(3-bromophenyl)-4-(2-(4-chlorobe...)
Show SMILES Clc1ccc(CN=Nc2nc(Nc3cccc(Br)c3)nc(n2)N2CCOCC2)cc1
Show InChI InChI=1S/C20H19BrClN7O/c21-15-2-1-3-17(12-15)24-18-25-19(27-20(26-18)29-8-10-30-11-9-29)28-23-13-14-4-6-16(22)7-5-14/h1-7,12H,8-11,13H2,(H,24,25,26,27)
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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))
BDBM50320657
PNG
(CHEMBL1165356 | N-(2-(2-methylpiperidin-1-yl)ethyl...)
Show SMILES CC1CCCCN1CCNC(=O)c1cc(=O)[nH]c2ccc(cc12)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C22H30N4O5S/c1-16-4-2-3-8-25(16)9-7-23-22(28)19-15-21(27)24-20-6-5-17(14-18(19)20)32(29,30)26-10-12-31-13-11-26/h5-6,14-16H,2-4,7-13H2,1H3,(H,23,28)(H,24,27)
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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))
BDBM50320656
PNG
(6-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-4-oxo-...)
Show SMILES Oc1c(cnc2ccc(cc12)S(=O)(=O)N1CCc2ccccc2C1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C27H25N3O4S/c31-26-23-16-22(35(33,34)30-15-13-20-8-4-5-9-21(20)18-30)10-11-25(23)29-17-24(26)27(32)28-14-12-19-6-2-1-3-7-19/h1-11,16-17H,12-15,18H2,(H,28,32)(H,29,31)
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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))
BDBM50320604
PNG
(2-((2-(4-(2-bromo-5-chloro-4-methylphenylamino)-6-...)
Show SMILES Cc1cc(Br)c(Nc2nc(CN3CCOCC3)nc(N=NCc3cc(I)cc(C)c3O)n2)cc1Cl
Show InChI InChI=1S/C23H24BrClIN7O2/c1-13-8-17(24)19(10-18(13)25)28-22-29-20(12-33-3-5-35-6-4-33)30-23(31-22)32-27-11-15-9-16(26)7-14(2)21(15)34/h7-10,34H,3-6,11-12H2,1-2H3,(H,28,29,30,31)
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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))
BDBM50320670
PNG
(3,3'-(piperazine-1,4-diylbis(methylene))dibiphenyl...)
Show SMILES Oc1ccc(cc1CN1CCN(Cc2cc(ccc2O)-c2ccccc2)CC1)-c1ccccc1
Show InChI InChI=1S/C30H30N2O2/c33-29-13-11-25(23-7-3-1-4-8-23)19-27(29)21-31-15-17-32(18-16-31)22-28-20-26(12-14-30(28)34)24-9-5-2-6-10-24/h1-14,19-20,33-34H,15-18,21-22H2
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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))
BDBM50320663
PNG
(6-bromo-3-(4-ethylphenyl)-4-hydroxy-N-(2-methyl-3-...)
Show SMILES CCc1ccc(cc1)N1C(=O)Nc2ccc(Br)cc2C1(O)C(=O)NCC(C)CN1CCC(C)CC1
Show InChI InChI=1S/C27H35BrN4O3/c1-4-20-5-8-22(9-6-20)32-26(34)30-24-10-7-21(28)15-23(24)27(32,35)25(33)29-16-19(3)17-31-13-11-18(2)12-14-31/h5-10,15,18-19,35H,4,11-14,16-17H2,1-3H3,(H,29,33)(H,30,34)
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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))
BDBM50320608
PNG
(2-((2-(4-(dimethylamino)-6-morpholino-1,3,5-triazi...)
Show SMILES CN(C)c1nc(N=NCc2cc(I)cc(I)c2O)nc(n1)N1CCOCC1
Show InChI InChI=1S/C16H19I2N7O2/c1-24(2)15-20-14(21-16(22-15)25-3-5-27-6-4-25)23-19-9-10-7-11(17)8-12(18)13(10)26/h7-8,26H,3-6,9H2,1-2H3
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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))
BDBM50320636
PNG
(CHEMBL1164405 | N-Benzyl-3-(2,3-dihydro-benzo[1,4]...)
Show SMILES O=C(NCc1ccccc1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3OCCOc3c2)c1
Show InChI InChI=1S/C33H32N4O6S/c38-32-8-4-7-28-25-15-23(20-37(28)32)19-36(21-25)29-11-9-24(33(39)34-18-22-5-2-1-3-6-22)16-27(29)35-44(40,41)26-10-12-30-31(17-26)43-14-13-42-30/h1-12,16-17,23,25,35H,13-15,18-21H2,(H,34,39)
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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))
BDBM50320635
PNG
(CHEMBL1163251 | N-(4-Chloro-benzyl)-3-(2,3-dihydro...)
Show SMILES Clc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NS(=O)(=O)c3ccc4OCCOc4c3)c2)cc1
Show InChI InChI=1S/C33H31ClN4O6S/c34-25-7-4-21(5-8-25)17-35-33(40)23-6-10-29(37-18-22-14-24(20-37)28-2-1-3-32(39)38(28)19-22)27(15-23)36-45(41,42)26-9-11-30-31(16-26)44-13-12-43-30/h1-11,15-16,22,24,36H,12-14,17-20H2,(H,35,40)
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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))
BDBM50320616
PNG
(6-chloro-N2-(4-iodobenzyl)-N4-(2-morpholinoethyl)-...)
Show SMILES Clc1nc(NCCN2CCOCC2)nc(NCc2ccc(I)cc2)n1
Show InChI InChI=1S/C16H20ClIN6O/c17-14-21-15(19-5-6-24-7-9-25-10-8-24)23-16(22-14)20-11-12-1-3-13(18)4-2-12/h1-4H,5-11H2,(H2,19,20,21,22,23)
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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))
BDBM50320669
PNG
(CHEMBL1165064 | ethyl 2-(9,10-dioxo-9,10-dihydroan...)
Show SMILES CCOC(=O)C(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Show InChI InChI=1S/C25H21NO7S/c1-2-33-25(30)22(13-15-7-9-16(27)10-8-15)26-34(31,32)17-11-12-20-21(14-17)24(29)19-6-4-3-5-18(19)23(20)28/h3-12,14,22,26-27H,2,13H2,1H3
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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))
BDBM50320621
PNG
(4-(2-(3-bromobenzylidene)hydrazinyl)-6-morpholino-...)
Show SMILES Cc1ccc(Nc2nc(N=NCc3cccc(Br)c3)nc(n2)N2CCOCC2)cc1
Show InChI InChI=1S/C21H22BrN7O/c1-15-5-7-18(8-6-15)24-19-25-20(27-21(26-19)29-9-11-30-12-10-29)28-23-14-16-3-2-4-17(22)13-16/h2-8,13H,9-12,14H2,1H3,(H,24,25,26,27)
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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))
BDBM50320619
PNG
(CHEMBL1163707 | N2-(4-iodophenyl)-6-methoxy-N4-(2-...)
Show SMILES COc1nc(NCCN2CCOCC2)nc(Nc2ccc(I)cc2)n1
Show InChI InChI=1S/C16H21IN6O2/c1-24-16-21-14(18-6-7-23-8-10-25-11-9-23)20-15(22-16)19-13-4-2-12(17)3-5-13/h2-5H,6-11H2,1H3,(H2,18,19,20,21,22)
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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))
BDBM50320666
PNG
(CHEMBL1164972 | N-(4-chlorophenyl)-2-(2,5-dimethox...)
Show SMILES COc1ccc(OC)c(c1)\N=c1/oc2c(C)ncc(CO)c2cc1C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C25H22ClN3O5/c1-14-23-19(15(13-30)12-27-14)11-20(24(31)28-17-6-4-16(26)5-7-17)25(34-23)29-21-10-18(32-2)8-9-22(21)33-3/h4-12,30H,13H2,1-3H3,(H,28,31)/b29-25-
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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))
BDBM50320653
PNG
(3-(4-Oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCc2nc3sc4CCCCc4c3c(=O)[nH]2)cc1
Show InChI InChI=1S/C21H24N4O4S2/c22-31(28,29)14-7-5-13(6-8-14)11-12-23-18(26)10-9-17-24-20(27)19-15-3-1-2-4-16(15)30-21(19)25-17/h5-8H,1-4,9-12H2,(H,23,26)(H2,22,28,29)(H,24,25,27)
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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))
BDBM50320675
PNG
(CHEMBL1164238 | N-(4-chloro-3-(trifluoromethyl)phe...)
Show SMILES FC(F)(F)c1cc(NC(=O)C(NS(=O)(=O)c2cccs2)c2ccccc2)ccc1Cl
Show InChI InChI=1S/C19H14ClF3N2O3S2/c20-15-9-8-13(11-14(15)19(21,22)23)24-18(26)17(12-5-2-1-3-6-12)25-30(27,28)16-7-4-10-29-16/h1-11,17,25H,(H,24,26)
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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))
BDBM16045
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1S)-1-p...)
Show SMILES C[C@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1
Show InChI InChI=1S/C29H35N3O6S/c1-22(24-13-7-3-8-14-24)32-29(34)25-17-26(37-20-28(33)31-16-10-4-9-15-30)19-27(18-25)38-39(35,36)21-23-11-5-2-6-12-23/h2-3,5-8,11-14,17-19,22H,4,9-10,15-16,20-21,30H2,1H3,(H,31,33)(H,32,34)/t22-/m0/s1
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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))
BDBM50320648
PNG
(CHEMBL1164363 | N-benzyl-4-oxo-6-(N-(2-oxoazepan-3...)
Show SMILES Oc1c(cnc2ccc(cc12)S(=O)(=O)NC1CCCCNC1=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C23H24N4O5S/c28-21-17-12-16(33(31,32)27-20-8-4-5-11-24-23(20)30)9-10-19(17)25-14-18(21)22(29)26-13-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,14,20,27H,4-5,8,11,13H2,(H,24,30)(H,25,28)(H,26,29)
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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))
BDBM50320667
PNG
(2-(5,6-diphenyl-1,2,4-triazin-3-ylthio)-N-(4-sulfa...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(n2)-c2ccccc2)cc1
Show InChI InChI=1S/C23H19N5O3S2/c24-33(30,31)19-13-11-18(12-14-19)25-20(29)15-32-23-26-21(16-7-3-1-4-8-16)22(27-28-23)17-9-5-2-6-10-17/h1-14H,15H2,(H,25,29)(H2,24,30,31)
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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))
BDBM50320646
PNG
(2-(4-benzylpiperazin-1-yl)-N'-(2-hydroxy-3,5-diiod...)
Show SMILES Oc1c(I)cc(I)cc1C=NNC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H22I2N4O2/c21-17-10-16(20(28)18(22)11-17)12-23-24-19(27)14-26-8-6-25(7-9-26)13-15-4-2-1-3-5-15/h1-5,10-12,28H,6-9,13-14H2,(H,24,27)
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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))
BDBM50320643
PNG
(3-(4-chlorobenzyl)-N-((1-ethylpyrrolidin-2-yl)meth...)
Show SMILES CCN1CCCC1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O
Show InChI InChI=1S/C23H25ClN4O2S/c1-2-27-11-3-4-18(27)13-25-21(29)16-7-10-19-20(12-16)26-23(31)28(22(19)30)14-15-5-8-17(24)9-6-15/h5-10,12,18H,2-4,11,13-14H2,1H3,(H,25,29)(H,26,31)
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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))
BDBM50320624
PNG
(2-((2-(4-(benzylamino)-6-morpholino-1,3,5-triazin-...)
Show SMILES Oc1c(I)cc(I)cc1CN=Nc1nc(NCc2ccccc2)nc(n1)N1CCOCC1
Show InChI InChI=1S/C21H21I2N7O2/c22-16-10-15(18(31)17(23)11-16)13-25-29-20-26-19(24-12-14-4-2-1-3-5-14)27-21(28-20)30-6-8-32-9-7-30/h1-5,10-11,31H,6-9,12-13H2,(H,24,26,27,28)
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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))
BDBM50320630
PNG
(3-(5-((2-(4-(phenylamino)-6-(piperidin-1-yl)-1,3,5...)
Show SMILES OC(=O)c1cccc(c1)-c1ccc(CN=Nc2nc(Nc3ccccc3)nc(n2)N2CCCCC2)o1
Show InChI InChI=1S/C26H25N7O3/c34-23(35)19-9-7-8-18(16-19)22-13-12-21(36-22)17-27-32-25-29-24(28-20-10-3-1-4-11-20)30-26(31-25)33-14-5-2-6-15-33/h1,3-4,7-13,16H,2,5-6,14-15,17H2,(H,34,35)(H,28,29,30,31)
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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))
BDBM50320627
PNG
(2-chloro-5-(5-((2-(4-(phenylamino)-6-(piperidin-1-...)
Show SMILES OC(=O)c1cc(ccc1Cl)-c1ccc(CN=Nc2nc(Nc3ccccc3)nc(n2)N2CCCCC2)o1
Show InChI InChI=1S/C26H24ClN7O3/c27-21-11-9-17(15-20(21)23(35)36)22-12-10-19(37-22)16-28-33-25-30-24(29-18-7-3-1-4-8-18)31-26(32-25)34-13-5-2-6-14-34/h1,3-4,7-12,15H,2,5-6,13-14,16H2,(H,35,36)(H,29,30,31,32)
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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))
BDBM50320668
PNG
(1,4-diamino-2,3-bis(4-ethylphenylthio)anthracene-9...)
Show SMILES CCc1ccc(Sc2c(N)c3C(=O)c4ccccc4C(=O)c3c(N)c2Sc2ccc(CC)cc2)cc1
Show InChI InChI=1S/C30H26N2O2S2/c1-3-17-9-13-19(14-10-17)35-29-25(31)23-24(28(34)22-8-6-5-7-21(22)27(23)33)26(32)30(29)36-20-15-11-18(4-2)12-16-20/h5-16H,3-4,31-32H2,1-2H3
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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))
BDBM50320689
PNG
(2,11-dimethyl-4,9-dioxo-3,5,8,10-tetraazadodecane-...)
Show SMILES CC(NC(=O)NCCNC(=O)NC(C)C(O)=O)C(O)=O
Show InChI InChI=1S/C10H18N4O6/c1-5(7(15)16)13-9(19)11-3-4-12-10(20)14-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20)
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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))
BDBM50320681
PNG
(3-methyl-2-(2-(2-methyl-5-phenylfuran-3-carboxamid...)
Show SMILES CC(C)C(NC(=O)CNC(=O)c1cc(oc1C)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C19H22N2O5/c1-11(2)17(19(24)25)21-16(22)10-20-18(23)14-9-15(26-12(14)3)13-7-5-4-6-8-13/h4-9,11,17H,10H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)
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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))
BDBM50320683
PNG
(11-isopropyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-tr...)
Show SMILES CC(C)C(NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C17H23N3O6/c1-11(2)15(16(23)24)20-14(22)9-18-13(21)8-19-17(25)26-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,18,21)(H,19,25)(H,20,22)(H,23,24)
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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))
BDBM50320638
PNG
(2-(2-((4-ethyl-8-methyl-2-oxo-2H-chromen-7-yloxy)c...)
Show SMILES CCc1cc(=O)oc2c(C)c(OC(=O)NCC(=O)NCC(O)=O)ccc12
Show InChI InChI=1S/C17H18N2O7/c1-3-10-6-15(23)26-16-9(2)12(5-4-11(10)16)25-17(24)19-7-13(20)18-8-14(21)22/h4-6H,3,7-8H2,1-2H3,(H,18,20)(H,19,24)(H,21,22)
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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))
BDBM50320639
PNG
((R)-2-(2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-...)
Show SMILES Cc1c(O)ccc2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(O)=O)c(=O)oc12
Show InChI InChI=1S/C19H23N3O7/c1-9-11-5-6-14(23)10(2)16(11)29-18(27)12(9)8-15(24)22-13(17(25)26)4-3-7-21-19(20)28/h5-6,13,23H,3-4,7-8H2,1-2H3,(H,22,24)(H,25,26)(H3,20,21,28)/t13-/m1/s1
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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))
BDBM50320641
PNG
((R)-2-(2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-...)
Show SMILES Cc1cc(O)c2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(O)=O)c(=O)oc2c1
Show InChI InChI=1S/C19H23N3O7/c1-9-6-13(23)16-10(2)11(18(27)29-14(16)7-9)8-15(24)22-12(17(25)26)4-3-5-21-19(20)28/h6-7,12,23H,3-5,8H2,1-2H3,(H,22,24)(H,25,26)(H3,20,21,28)/t12-/m1/s1
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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))
BDBM50320685
PNG
(CHEMBL1163708 | N'-(3-bromo-4-hydroxy-5-methoxyben...)
Show SMILES COc1cc(\C=N/NC(=O)c2ccccc2OCCOc2ccccc2)cc(Br)c1O
Show InChI InChI=1S/C23H21BrN2O5/c1-29-21-14-16(13-19(24)22(21)27)15-25-26-23(28)18-9-5-6-10-20(18)31-12-11-30-17-7-3-2-4-8-17/h2-10,13-15,27H,11-12H2,1H3,(H,26,28)/b25-15-
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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))
BDBM50320631
PNG
(3-(2-(4-(2-hydroxyethylamino)-6-morpholino-1,3,5-t...)
Show SMILES OCCNc1nc(NNC(CC(O)=O)c2ccccc2)nc(n1)N1CCOCC1
Show InChI InChI=1S/C18H25N7O4/c26-9-6-19-16-20-17(22-18(21-16)25-7-10-29-11-8-25)24-23-14(12-15(27)28)13-4-2-1-3-5-13/h1-5,14,23,26H,6-12H2,(H,27,28)(H2,19,20,21,22,24)
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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))
BDBM50320678
PNG
(5-(4-morpholino-3-(p-tolylcarbamoyl)phenylamino)-5...)
Show SMILES Cc1ccc(NC(=O)c2cc(NC(=O)CCCC(O)=O)ccc2N2CCOCC2)cc1
Show InChI InChI=1S/C23H27N3O5/c1-16-5-7-17(8-6-16)25-23(30)19-15-18(24-21(27)3-2-4-22(28)29)9-10-20(19)26-11-13-31-14-12-26/h5-10,15H,2-4,11-14H2,1H3,(H,24,27)(H,25,30)(H,28,29)
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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))
BDBM50320642
PNG
((R)-2-(2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl...)
Show SMILES Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(O)=O)c(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C18H21N3O7/c1-9-11-5-4-10(22)7-14(11)28-17(26)12(9)8-15(23)21-13(16(24)25)3-2-6-20-18(19)27/h4-5,7,13,22H,2-3,6,8H2,1H3,(H,21,23)(H,24,25)(H3,19,20,27)/t13-/m1/s1
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n/an/a 5.00E+5n/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))
BDBM50320686
PNG
(2-(2,4-dichlorobenzylamino)-2-oxoethyl 2-hydroxy-3...)
Show SMILES COc1cccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)c1O
Show InChI InChI=1S/C17H15Cl2NO5/c1-24-14-4-2-3-12(16(14)22)17(23)25-9-15(21)20-8-10-5-6-11(18)7-13(10)19/h2-7,22H,8-9H2,1H3,(H,20,21)
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n/an/a 5.00E+5n/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))
BDBM50320679
PNG
(4-(6-oxo-7,7-diphenylheptanamido)butanoic acid | C...)
Show SMILES OC(=O)CCCNC(=O)CCCCC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H27NO4/c25-20(14-7-8-15-21(26)24-17-9-16-22(27)28)23(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,23H,7-9,14-17H2,(H,24,26)(H,27,28)
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n/an/a 5.00E+5n/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))
BDBM50320680
PNG
(2-(2-(2-(2-oxo-4-propyl-2H-chromen-7-yloxy)acetami...)
Show SMILES CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)NCC(O)=O)ccc12
Show InChI InChI=1S/C18H20N2O7/c1-2-3-11-6-18(25)27-14-7-12(4-5-13(11)14)26-10-16(22)19-8-15(21)20-9-17(23)24/h4-7H,2-3,8-10H2,1H3,(H,19,22)(H,20,21)(H,23,24)
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n/an/a 5.00E+5n/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))
BDBM50320658
PNG
(CHEMBL1164618 | N-(4,6-dimethylpyrimidin-2-yl)-4-(...)
Show SMILES CC(C)c1ccc(cc1)-c1csc(Nc2ccc(cc2)S(=O)(=O)Nc2nc(C)cc(C)n2)n1
Show InChI InChI=1S/C24H25N5O2S2/c1-15(2)18-5-7-19(8-6-18)22-14-32-24(28-22)27-20-9-11-21(12-10-20)33(30,31)29-23-25-16(3)13-17(4)26-23/h5-15H,1-4H3,(H,27,28)(H,25,26,29)
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n/an/a 1.00E+6n/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
* indicates data uncertainty>20%