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BDBM50317044 CHEMBL1097338::N1-((1S,2S)-3-(3,5-difluorophenyl)-1-((R)-4-(3,5-dimethylisoxazol-4-ylsulfonyl)piperazin-2-yl)-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)S(=O)(=O)c1c(C)noc1C

InChI Key: InChIKey=FYKHAXWGPXSFHD-JBOQNHBVSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50317044   
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))
BDBM50317044
PNG
(CHEMBL1097338 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
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)S(=O)(=O)c1c(C)noc1C |r|
Show InChI InChI=1S/C33H43F2N5O6S/c1-6-9-39(10-7-2)33(43)25-13-20(3)12-24(17-25)32(42)37-28(16-23-14-26(34)18-27(35)15-23)30(41)29-19-40(11-8-36-29)47(44,45)31-21(4)38-46-22(31)5/h12-15,17-18,28-30,36,41H,6-11,16,19H2,1-5H3,(H,37,42)/t28-,29+,30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.20E+3n/an/an/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)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair