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PubMed code 20043696

Compile data set for download or QSAR
Found 17 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
Cathepsin D


(Homo sapiens (Human))		BDBM50300228
PNG
((2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)...)
Show SMILES CN1C(N)=N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O |r,c:3|
Show InChI InChI=1S/C19H33N3O/c1-22-17(23)19(21-18(22)20,14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h15-16H,2-14H2,1H3,(H2,20,21)/t19-/m1/s1
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 740n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D preincubated for 30 mins

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300237
PNG
((R)-5-(2-Cyclohexylethyl)-5-(cyclohexylmethyl)-3-[...)
Show SMILES CCC[C@H]1CN(Cc2ccc(CN3C(N)=NC(CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1 |r,c:14|
Show InChI InChI=1S/C32H49N5O2/c1-2-9-28-23-36(31(39)34-28)21-26-14-16-27(17-15-26)22-37-29(38)32(35-30(37)33,20-25-12-7-4-8-13-25)19-18-24-10-5-3-6-11-24/h14-17,24-25,28H,2-13,18-23H2,1H3,(H2,33,35)(H,34,39)/t28-,32?/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300236
PNG
(CHEMBL568942 | rac-3-[(3-Butylureido)methyl]benzyl...)
Show SMILES CCCCNC(=O)NCc1ccc(CN2C(N)=NC(CCC3CCCCC3)(CC3CCCCC3)C2=O)cc1 |c:16|
Show InChI InChI=1S/C31H49N5O2/c1-2-3-20-33-30(38)34-22-26-14-16-27(17-15-26)23-36-28(37)31(35-29(36)32,21-25-12-8-5-9-13-25)19-18-24-10-6-4-7-11-24/h14-17,24-25H,2-13,18-23H2,1H3,(H2,32,35)(H2,33,34,38)
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n/an/a 350n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300228
PNG
((2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)...)
Show SMILES CN1C(N)=N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O |r,c:3|
Show InChI InChI=1S/C19H33N3O/c1-22-17(23)19(21-18(22)20,14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h15-16H,2-14H2,1H3,(H2,20,21)/t19-/m1/s1
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n/an/a 605n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300233
PNG
(CHEMBL571249 | rac-3-[(3-Butylureido)methyl]benzyl...)
Show SMILES CCCCNC(=O)NCc1ccc(CN2C(N)=NC(CC3CCCCC3)(CC3CCCCC3)C2=O)cc1 |c:16|
Show InChI InChI=1S/C30H47N5O2/c1-2-3-18-32-29(37)33-21-25-14-16-26(17-15-25)22-35-27(36)30(34-28(35)31,19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24/h14-17,23-24H,2-13,18-22H2,1H3,(H2,31,34)(H2,32,33,37)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300228
PNG
((2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)...)
Show SMILES CN1C(N)=N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O |r,c:3|
Show InChI InChI=1S/C19H33N3O/c1-22-17(23)19(21-18(22)20,14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h15-16H,2-14H2,1H3,(H2,20,21)/t19-/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated hydrolysis of human amyloid precursor protein with Swedish and London mutation in HEK293 cells by ELISA

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300235
PNG
(CHEMBL571728 | rac-3-[(3-Butyl-ureidomethyl)benzyl...)
Show SMILES CCCCNC(=O)NCc1ccc(CN2C(N)=NC(CCC3CCCCC3)(CC(C)C)C2=O)cc1 |c:16|
Show InChI InChI=1S/C28H45N5O2/c1-4-5-17-30-27(35)31-19-23-11-13-24(14-12-23)20-33-25(34)28(18-21(2)3,32-26(33)29)16-15-22-9-7-6-8-10-22/h11-14,21-22H,4-10,15-20H2,1-3H3,(H2,29,32)(H2,30,31,35)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300232
PNG
(CHEMBL568968 | rac-3-[(3-Butylureidomethyl)benzyl]...)
Show SMILES CCCCNC(=O)NCc1ccc(CN2C(N)=NC(C)(CC3CCCCC3)C2=O)cc1 |c:16|
Show InChI InChI=1S/C24H37N5O2/c1-3-4-14-26-23(31)27-16-19-10-12-20(13-11-19)17-29-21(30)24(2,28-22(29)25)15-18-8-6-5-7-9-18/h10-13,18H,3-9,14-17H2,1-2H3,(H2,25,28)(H2,26,27,31)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300230
PNG
(CHEMBL584963 | rac-3-{4-[3-(4-Cyanophenyl)-ureidom...)
Show SMILES CC(C)CC1(C)N=C(N)N(Cc2ccc(CNC(=O)Nc3ccc(cc3)C#N)cc2)C1=O |t:6|
Show InChI InChI=1S/C24H28N6O2/c1-16(2)12-24(3)21(31)30(22(26)29-24)15-19-6-4-18(5-7-19)14-27-23(32)28-20-10-8-17(13-25)9-11-20/h4-11,16H,12,14-15H2,1-3H3,(H2,26,29)(H2,27,28,32)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300229
PNG
(1-methyl-4,4-diphenyl-4,5-dihydro-1H-imidazol-2-am...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1ccccc1 |c:3|
Show InChI InChI=1S/C16H15N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H2,17,18)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300229
PNG
(1-methyl-4,4-diphenyl-4,5-dihydro-1H-imidazol-2-am...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1ccccc1 |c:3|
Show InChI InChI=1S/C16H15N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H2,17,18)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated hydrolysis of human amyloid precursor protein with Swedish and London mutation in HEK293 cells by ELISA

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300234
PNG
(CHEMBL569427 | rac-3-[(3-Butylureido)methyl]benzyl...)
Show SMILES CCCCNC(=O)NCc1ccc(CN2C(N)=NC(CCc3ccccc3)(CC(C)C)C2=O)cc1 |c:16|
Show InChI InChI=1S/C28H39N5O2/c1-4-5-17-30-27(35)31-19-23-11-13-24(14-12-23)20-33-25(34)28(18-21(2)3,32-26(33)29)16-15-22-9-7-6-8-10-22/h6-14,21H,4-5,15-20H2,1-3H3,(H2,29,32)(H2,30,31,35)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300231
PNG
(CHEMBL568967 | rac-3-[(3-Butyl-ureidomethyl)benzyl...)
Show SMILES CCCCNC(=O)NCc1ccc(CN2C(N)=NC(C)(CC(C)C)C2=O)cc1 |c:16|
Show InChI InChI=1S/C21H33N5O2/c1-5-6-11-23-20(28)24-13-16-7-9-17(10-8-16)14-26-18(27)21(4,12-15(2)3)25-19(26)22/h7-10,15H,5-6,11-14H2,1-4H3,(H2,22,25)(H2,23,24,28)
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n/an/a 7.80E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
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n/an/a 2.00E+5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
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n/an/an/a 1.50E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fragment-based NMR screening method

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300226
PNG
(3-(3-Chlorobenzyl)-5-isobutyl-5-methyl-2-iminohyda...)
Show SMILES CC(C)CC1(C)N=C(N)N(Cc2cccc(Cl)c2)C1=O |t:6|
Show InChI InChI=1S/C15H20ClN3O/c1-10(2)8-15(3)13(20)19(14(17)18-15)9-11-5-4-6-12(16)7-11/h4-7,10H,8-9H2,1-3H3,(H2,17,18)
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n/an/an/a 1.23E+5n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fragment-based NMR screening method

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50300227
PNG
((2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidaz...)
Show SMILES CC1(C)N=C(N)N(Cc2cccc(Cl)c2)C1=O |t:3|
Show InChI InChI=1S/C12H14ClN3O/c1-12(2)10(17)16(11(14)15-12)7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H2,14,15)
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n/an/an/a 2.00E+5n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fragment-based NMR screening method

J Med Chem 53: 951-65 (2010)


Article DOI: 10.1021/jm901408p
BindingDB Entry DOI: 10.7270/Q26W9B4S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%