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PubMed code 16481167

Compile data set for download or QSAR
Found 8 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))
BDBM50182869
PNG
(CHEMBL439521 | N-((S)-2-amino-3-((S)-1-((S)-1-((2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)-c1nnn[nH]1)-c1nnn[nH]1
Show InChI InChI=1S/C34H44N18O6/c1-16(2)10-24(39-32(56)25(17(3)4)40-30(54)22(35)15-36-34(58)29-45-51-52-46-29)31(55)38-23(11-18-8-6-5-7-9-18)26(53)33(57)37-21-13-19(27-41-47-48-42-27)12-20(14-21)28-43-49-50-44-28/h5-9,12-14,16-17,22-26,53H,10-11,15,35H2,1-4H3,(H,36,58)(H,37,57)(H,38,55)(H,39,56)(H,40,54)(H,41,42,47,48)(H,43,44,49,50)(H,45,46,51,52)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 16: 2380-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.108
BindingDB Entry DOI: 10.7270/Q2TD9WXG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157441
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 16: 2380-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.108
BindingDB Entry DOI: 10.7270/Q2TD9WXG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182871
PNG
(CHEMBL381826 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C33H44N14O6/c1-17(2)13-24(38-31(51)25(18(3)4)39-29(49)22(34)16-35-33(53)28-42-46-47-43-28)30(50)37-23(14-19-9-6-5-7-10-19)26(48)32(52)36-21-12-8-11-20(15-21)27-40-44-45-41-27/h5-12,15,17-18,22-26,48H,13-14,16,34H2,1-4H3,(H,35,53)(H,36,52)(H,37,50)(H,38,51)(H,39,49)(H,40,41,44,45)(H,42,43,46,47)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 16: 2380-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.108
BindingDB Entry DOI: 10.7270/Q2TD9WXG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182870
PNG
((S)-4-amino-5-((S)-1-((S)-1-((2S,3R)-4-(3,5-di(2H-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)-c1nnn[nH]1)-c1nnn[nH]1
Show InChI InChI=1S/C34H45N13O7/c1-17(2)12-25(38-33(53)27(18(3)4)39-31(51)23(35)10-11-26(48)49)32(52)37-24(13-19-8-6-5-7-9-19)28(50)34(54)36-22-15-20(29-40-44-45-41-29)14-21(16-22)30-42-46-47-43-30/h5-9,14-18,23-25,27-28,50H,10-13,35H2,1-4H3,(H,36,54)(H,37,52)(H,38,53)(H,39,51)(H,48,49)(H,40,41,44,45)(H,42,43,46,47)/t23-,24-,25-,27-,28+/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 16: 2380-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.108
BindingDB Entry DOI: 10.7270/Q2TD9WXG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182872
PNG
(CHEMBL208060 | N-((S)-2-amino-3-((S)-1-((S)-1-((2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nc(=S)o[nH]1
Show InChI InChI=1S/C34H44N12O7S/c1-17(2)13-24(39-31(50)25(18(3)4)40-29(48)22(35)16-36-33(52)28-42-45-46-43-28)30(49)38-23(14-19-9-6-5-7-10-19)26(47)32(51)37-21-12-8-11-20(15-21)27-41-34(54)53-44-27/h5-12,15,17-18,22-26,47H,13-14,16,35H2,1-4H3,(H,36,52)(H,37,51)(H,38,49)(H,39,50)(H,40,48)(H,41,44,54)(H,42,43,45,46)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 16: 2380-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.108
BindingDB Entry DOI: 10.7270/Q2TD9WXG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182873
PNG
(CHEMBL205333 | N-((S)-2-amino-3-((S)-1-((S)-1-((2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nc(=O)o[nH]1
Show InChI InChI=1S/C34H44N12O8/c1-17(2)13-24(39-31(50)25(18(3)4)40-29(48)22(35)16-36-33(52)28-42-45-46-43-28)30(49)38-23(14-19-9-6-5-7-10-19)26(47)32(51)37-21-12-8-11-20(15-21)27-41-34(53)54-44-27/h5-12,15,17-18,22-26,47H,13-14,16,35H2,1-4H3,(H,36,52)(H,37,51)(H,38,49)(H,39,50)(H,40,48)(H,41,44,53)(H,42,43,45,46)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 16: 2380-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.108
BindingDB Entry DOI: 10.7270/Q2TD9WXG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157439
PNG
(3-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 16: 2380-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.108
BindingDB Entry DOI: 10.7270/Q2TD9WXG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50141553
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-4-carboxyb...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H45N5O11/c1-17(2)12-25(38-31(45)27(18(3)4)39-29(43)23(35)10-11-26(40)41)30(44)37-24(13-19-8-6-5-7-9-19)28(42)32(46)36-22-15-20(33(47)48)14-21(16-22)34(49)50/h5-9,14-18,23-25,27-28,42H,10-13,35H2,1-4H3,(H,36,46)(H,37,44)(H,38,45)(H,39,43)(H,40,41)(H,47,48)(H,49,50)/t23-,24-,25-,27-,28+/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 16: 2380-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.108
BindingDB Entry DOI: 10.7270/Q2TD9WXG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%