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PubMed code 26487908

Compile data set for download or QSAR
Found 10 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))		BDBM312923
PNG
(5-But-2-ynyloxy-pyrazine-2-carboxylic acid [3-((3R...)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1 |r,c:36|
Show InChI InChI=1S/C23H26FN7O3S/c1-3-4-11-34-20-14-26-19(13-27-20)21(32)29-16-7-8-18(24)17(12-16)23(2)15-35(33)28-9-5-6-10-31(35)22(25)30-23/h7-8,12-14H,5-6,9-11,15H2,1-2H3,(H2,25,30)(H,29,32)/t23-,35+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs

ACS Med Chem Lett 6: 1031-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00321
BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312921
PNG
(3-Chloro-5-cyano-pyridine-2-carboxylic acid [3-((3...)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,c:13|
Show InChI InChI=1S/C21H21ClFN7O2S/c1-21(12-33(32)27-6-2-3-7-30(33)20(25)29-21)15-9-14(4-5-17(15)23)28-19(31)18-16(22)8-13(10-24)11-26-18/h4-5,8-9,11H,2-3,6-7,12H2,1H3,(H2,25,29)(H,28,31)/t21-,33+/m0/s1
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Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs

ACS Med Chem Lett 6: 1031-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00321
BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312925
PNG
(5-Fluoro-3-methyl-pyridine-2-carboxylic acid [3-((...)
Show SMILES Cc1cc(F)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1 |r,c:33|
Show InChI InChI=1S/C21H24F2N6O2S/c1-13-9-14(22)11-25-18(13)19(30)27-15-5-6-17(23)16(10-15)21(2)12-32(31)26-7-3-4-8-29(32)20(24)28-21/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H2,24,28)(H,27,30)/t21-,32+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs

ACS Med Chem Lett 6: 1031-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00321
BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312912
PNG
(US9605006, 1)
Show SMILES C[C@]1(C[S@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:13|
Show InChI InChI=1S/C21H22FN7O2S/c1-21(13-32(31)26-8-2-3-9-29(32)20(24)28-21)16-10-15(5-6-17(16)22)27-19(30)18-7-4-14(11-23)12-25-18/h4-7,10,12H,2-3,8-9,13H2,1H3,(H2,24,28)(H,27,30)/t21-,32-/m0/s1
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Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs

ACS Med Chem Lett 6: 1031-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00321
BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312918
PNG
((9R,11R)-7-Amino-9-(2-fluoro-5-(3-(5-methoxypyrazi...)
Show SMILES COc1cnc(cn1)-c1cc(on1)-c1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1 |r,c:36|
Show InChI InChI=1S/C22H24FN7O3S/c1-22(13-34(31)27-7-3-4-8-30(34)21(24)28-22)15-9-14(5-6-16(15)23)19-10-17(29-33-19)18-11-26-20(32-2)12-25-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H2,24,28)/t22-,34+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs

ACS Med Chem Lett 6: 1031-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00321
BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312916
PNG
(6-(4-(3-((9R,11S)-7-Amino-9-methyl-11-oxido-2,3,4,...)
Show SMILES C[C@]1(C[S@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)-c1cn(nn1)-c1ccc(cn1)C#N |r,c:13|
Show InChI InChI=1S/C22H22FN9OS/c1-22(14-34(33)27-8-2-3-9-32(34)21(25)28-22)17-10-16(5-6-18(17)23)19-13-31(30-29-19)20-7-4-15(11-24)12-26-20/h4-7,10,12-13H,2-3,8-9,14H2,1H3,(H2,25,28)/t22-,34-/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs

ACS Med Chem Lett 6: 1031-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00321
BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312915
PNG
((9R,11S)-7-Amino-9-(5-(3-(5-chloropyrimidin-2-yl)i...)
Show SMILES C[C@]1(C[S@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)-c1cc(no1)-c1ncc(Cl)cn1 |r,c:13|
Show InChI InChI=1S/C21H21ClFN7O2S/c1-21(12-33(31)27-6-2-3-7-30(33)20(24)28-21)15-8-13(4-5-16(15)23)18-9-17(29-32-18)19-25-10-14(22)11-26-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,24,28)/t21-,33-/m0/s1
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Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs

ACS Med Chem Lett 6: 1031-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00321
BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312914
PNG
((9R,11R)-7-Amino-9-(5-(3-(5-chloropyrimidin-2-yl)i...)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)-c1cc(no1)-c1ncc(Cl)cn1 |r,c:13|
Show InChI InChI=1S/C21H21ClFN7O2S/c1-21(12-33(31)27-6-2-3-7-30(33)20(24)28-21)15-8-13(4-5-16(15)23)18-9-17(29-32-18)19-25-10-14(22)11-26-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,24,28)/t21-,33+/m0/s1
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Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs

ACS Med Chem Lett 6: 1031-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00321
BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312917
PNG
(4-43-49R,11R)-7-Amino-9-methyl-11-oxido-2,3,4,5,9,...)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(ccc1F)C#Cc1ccc(cc1)C#N |r,c:13|
Show InChI InChI=1S/C23H22FN5OS/c1-23(16-31(30)27-12-2-3-13-29(31)22(26)28-23)20-14-18(10-11-21(20)24)7-4-17-5-8-19(15-25)9-6-17/h5-6,8-11,14H,2-3,12-13,16H2,1H3,(H2,26,28)/t23-,31+/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs

ACS Med Chem Lett 6: 1031-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00321
BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM312919
PNG
((9R,118)-7-Amino-9-(2-fluoro-5-(3-(5-methoxypyrazi...)
Show SMILES COc1cnc(cn1)-c1cc(on1)-c1ccc(F)c(c1)[C@]1(C)C[S@]2(=O)=NCCCCN2C(N)=N1 |r,c:36|
Show InChI InChI=1S/C22H24FN7O3S/c1-22(13-34(31)27-7-3-4-8-30(34)21(24)28-22)15-9-14(5-6-16(15)23)19-10-17(29-33-19)18-11-26-20(32-2)12-25-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H2,24,28)/t22-,34-/m0/s1
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n/an/a 694n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs

ACS Med Chem Lett 6: 1031-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00321
BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%