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PubMed code 17433698

Compile data set for download or QSAR
Found 6 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))		BDBM50210579
PNG
((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1
PDB
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KEGG

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PubMed
n/an/a 6n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in HEK293 cells

Bioorg Med Chem 15: 4136-43 (2007)


Article DOI: 10.1016/j.bmc.2007.03.072
BindingDB Entry DOI: 10.7270/Q24M9478
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50210578
PNG
(CHEMBL242315 | H-(S)Glu-(S)Leu-Asp-(R)Leupsi [POOH...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)P(O)(=O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H68N7O16P/c1-22(2)17-29(46-38(58)27(44)13-15-33(51)52)40(60)47-30(20-35(55)56)41(61)49-32(18-23(3)4)67(65,66)21-25(7)37(57)50-36(24(5)6)42(62)45-28(14-16-34(53)54)39(59)48-31(43(63)64)19-26-11-9-8-10-12-26/h8-12,22-25,27-32,36H,13-21,44H2,1-7H3,(H,45,62)(H,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,57)(H,51,52)(H,53,54)(H,55,56)(H,63,64)(H,65,66)/t25?,27-,28-,29-,30-,31-,32+,36-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of BACE2 expressed in HEK293 cells

Bioorg Med Chem 15: 4136-43 (2007)


Article DOI: 10.1016/j.bmc.2007.03.072
BindingDB Entry DOI: 10.7270/Q24M9478
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210578
PNG
(CHEMBL242315 | H-(S)Glu-(S)Leu-Asp-(R)Leupsi [POOH...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)P(O)(=O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H68N7O16P/c1-22(2)17-29(46-38(58)27(44)13-15-33(51)52)40(60)47-30(20-35(55)56)41(61)49-32(18-23(3)4)67(65,66)21-25(7)37(57)50-36(24(5)6)42(62)45-28(14-16-34(53)54)39(59)48-31(43(63)64)19-26-11-9-8-10-12-26/h8-12,22-25,27-32,36H,13-21,44H2,1-7H3,(H,45,62)(H,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,57)(H,51,52)(H,53,54)(H,55,56)(H,63,64)(H,65,66)/t25?,27-,28-,29-,30-,31-,32+,36-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in HEK293 cells

Bioorg Med Chem 15: 4136-43 (2007)


Article DOI: 10.1016/j.bmc.2007.03.072
BindingDB Entry DOI: 10.7270/Q24M9478
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50210578
PNG
(CHEMBL242315 | H-(S)Glu-(S)Leu-Asp-(R)Leupsi [POOH...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)P(O)(=O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H68N7O16P/c1-22(2)17-29(46-38(58)27(44)13-15-33(51)52)40(60)47-30(20-35(55)56)41(61)49-32(18-23(3)4)67(65,66)21-25(7)37(57)50-36(24(5)6)42(62)45-28(14-16-34(53)54)39(59)48-31(43(63)64)19-26-11-9-8-10-12-26/h8-12,22-25,27-32,36H,13-21,44H2,1-7H3,(H,45,62)(H,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,57)(H,51,52)(H,53,54)(H,55,56)(H,63,64)(H,65,66)/t25?,27-,28-,29-,30-,31-,32+,36-/m0/s1
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NCI pathway
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n/an/a 28n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D expressed in HEK293 cells

Bioorg Med Chem 15: 4136-43 (2007)


Article DOI: 10.1016/j.bmc.2007.03.072
BindingDB Entry DOI: 10.7270/Q24M9478
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210577
PNG
(CHEMBL242323 | H-(S)Glu-(S)Leu-Asp-Leupsi [POOH-CH...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NC(CC(C)C)P(O)(=O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |w:26.25|
Show InChI InChI=1S/C43H68N7O16P/c1-22(2)17-29(46-38(58)27(44)13-15-33(51)52)40(60)47-30(20-35(55)56)41(61)49-32(18-23(3)4)67(65,66)21-25(7)37(57)50-36(24(5)6)42(62)45-28(14-16-34(53)54)39(59)48-31(43(63)64)19-26-11-9-8-10-12-26/h8-12,22-25,27-32,36H,13-21,44H2,1-7H3,(H,45,62)(H,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,57)(H,51,52)(H,53,54)(H,55,56)(H,63,64)(H,65,66)/t25?,27-,28-,29-,30-,31-,32?,36-/m0/s1
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n/an/a 675n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in HEK293 cells

Bioorg Med Chem 15: 4136-43 (2007)


Article DOI: 10.1016/j.bmc.2007.03.072
BindingDB Entry DOI: 10.7270/Q24M9478
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50210580
PNG
(CHEMBL389831 | H-(S)Glu-(S)Leu-Asp-(S)Leupsi [POOH...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)P(O)(=O)CC(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H68N7O16P/c1-22(2)17-29(46-38(58)27(44)13-15-33(51)52)40(60)47-30(20-35(55)56)41(61)49-32(18-23(3)4)67(65,66)21-25(7)37(57)50-36(24(5)6)42(62)45-28(14-16-34(53)54)39(59)48-31(43(63)64)19-26-11-9-8-10-12-26/h8-12,22-25,27-32,36H,13-21,44H2,1-7H3,(H,45,62)(H,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,57)(H,51,52)(H,53,54)(H,55,56)(H,63,64)(H,65,66)/t25?,27-,28-,29-,30-,31-,32-,36-/m0/s1
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KEGG

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PubMed
n/an/a 2.02E+3n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in HEK293 cells

Bioorg Med Chem 15: 4136-43 (2007)


Article DOI: 10.1016/j.bmc.2007.03.072
BindingDB Entry DOI: 10.7270/Q24M9478
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%