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PubMed code 17985861

Compile data set for download or QSAR
Found 5 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))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 50: 5903-11 (2007)


Article DOI: 10.1021/jm070825k
BindingDB Entry DOI: 10.7270/Q2W95B0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226438
PNG
((S)-5-((S)-1-carboxy-2-phenylethylamino)-4-((S)-2-...)
Show SMILES C[C@H](NC(=O)OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(cc1)S(C)(=O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C36H42N4O12S/c1-22(32(44)38-27(17-18-31(42)43)34(46)40-29(35(47)48)20-24-11-7-4-8-12-24)37-36(49)52-21-30(41)28(19-23-9-5-3-6-10-23)39-33(45)25-13-15-26(16-14-25)53(2,50)51/h3-16,22,27-30,41H,17-21H2,1-2H3,(H,37,49)(H,38,44)(H,39,45)(H,40,46)(H,42,43)(H,47,48)/t22-,27-,28-,29-,30-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 50: 5903-11 (2007)


Article DOI: 10.1021/jm070825k
BindingDB Entry DOI: 10.7270/Q2W95B0T
More data for this
Ligand-Target Pair
Endothiapepsin


(Cryphonectria parasitica)
BDBM50226437
PNG
(2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE | 2-a...)
Show SMILES Nc1nc(CCc2ccccc2)cc(=O)[nH]1
Show InChI InChI=1S/C12H13N3O/c13-12-14-10(8-11(16)15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)
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n/an/an/a 2.20E+5n/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Binding affinity to endothiapepsin by Biocore ISA


J Med Chem 50: 5903-11 (2007)


Article DOI: 10.1021/jm070825k
BindingDB Entry DOI: 10.7270/Q2W95B0T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226437
PNG
(2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE | 2-a...)
Show SMILES Nc1nc(CCc2ccccc2)cc(=O)[nH]1
Show InChI InChI=1S/C12H13N3O/c13-12-14-10(8-11(16)15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)
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n/an/an/a 6.60E+5n/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 expressed in HEK293 cells by Biocore ISA


J Med Chem 50: 5903-11 (2007)


Article DOI: 10.1021/jm070825k
BindingDB Entry DOI: 10.7270/Q2W95B0T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226439
PNG
(2-amino-6-propylpyrimidin-4(3H)-one | CHEMBL235825)
Show SMILES CCCc1cc(=O)[nH]c(N)n1
Show InChI InChI=1S/C7H11N3O/c1-2-3-5-4-6(11)10-7(8)9-5/h4H,2-3H2,1H3,(H3,8,9,10,11)
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n/an/an/a 4.45E+6n/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 expressed in HEK293 cells by Biocore ISA


J Med Chem 50: 5903-11 (2007)


Article DOI: 10.1021/jm070825k
BindingDB Entry DOI: 10.7270/Q2W95B0T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%