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Compile Data Set for Download or QSAR

Found 3 hits with Last Name = 'yi mok' and Initial = 'n'   
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 |r|
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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1.60n/an/an/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 19: 6770-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.103
BindingDB Entry DOI: 10.7270/Q2VT1T2V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50311847
PNG
(2-(3-(2-(2-hydroxy-5-nitrobenzoyl)hydrazono)-2-oxo...)
Show SMILES Cc1ccc(NC(=O)CN2C(=O)C(=NNC(=O)c3cc(ccc3O)[N+]([O-])=O)c3ccccc23)cc1 |w:13.13|
Show InChI InChI=1S/C24H19N5O6/c1-14-6-8-15(9-7-14)25-21(31)13-28-19-5-3-2-4-17(19)22(24(28)33)26-27-23(32)18-12-16(29(34)35)10-11-20(18)30/h2-12,30H,13H2,1H3,(H,25,31)(H,27,32)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 at 100 uM


Bioorg Med Chem Lett 19: 6770-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.103
BindingDB Entry DOI: 10.7270/Q2VT1T2V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50311848
PNG
(CHEMBL1080086 | N-cyclohexyl-2-(3-(2-(2-hydroxy-5-...)
Show SMILES Oc1ccc(cc1C(=O)NN=C1C(=O)N(CC(=O)NC2CCCCC2)c2ccccc12)[N+]([O-])=O |w:10.10|
Show InChI InChI=1S/C23H23N5O6/c29-19-11-10-15(28(33)34)12-17(19)22(31)26-25-21-16-8-4-5-9-18(16)27(23(21)32)13-20(30)24-14-6-2-1-3-7-14/h4-5,8-12,14,29H,1-3,6-7,13H2,(H,24,30)(H,26,31)
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n/an/a 4.80E+3n/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 at 100 uM


Bioorg Med Chem Lett 19: 6770-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.103
BindingDB Entry DOI: 10.7270/Q2VT1T2V
More data for this
Ligand-Target Pair