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BDBM50317063 CHEMBL1097318::N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide::N1-((1S,2S)-1-((R)-4-benzoylpiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-5-methyl-N3,N3-dipropylisophthalamide

SMILES: CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)C(=O)c1ccccc1

InChI Key: InChIKey=ZJLWDMHHAMNWRK-QAXCHELISA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50317063   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317063
PNG
(CHEMBL1097318 | N'-{(1S,2S)-1-(3,5-difluorobenzyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)C(=O)c1ccccc1
Show InChI InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)35(45)27-16-23(3)15-26(20-27)33(43)39-30(19-24-17-28(36)21-29(37)18-24)32(42)31-22-41(14-11-38-31)34(44)25-9-7-6-8-10-25/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31+,32-/m0/s1
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MMDB
PDB
Article
PubMed
n/an/a 1.15E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)