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BDBM50317047 CHEMBL1097341::N1-((1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-((R)-4-(propylsulfonyl)piperazin-2-yl)propan-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)CCC

InChI Key: InChIKey=KOUPBDFEJJZQLP-NHKHRBQYSA-N

Data: 1 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50317047   
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))
BDBM50317047
PNG
(CHEMBL1097341 | 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)CCC |r|
Show InChI InChI=1S/C31H44F2N4O5S/c1-5-9-36(10-6-2)31(40)24-14-21(4)13-23(18-24)30(39)35-27(17-22-15-25(32)19-26(33)16-22)29(38)28-20-37(11-8-34-28)43(41,42)12-7-3/h13-16,18-19,27-29,34,38H,5-12,17,20H2,1-4H3,(H,35,39)/t27-,28+,29-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
95n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317047
PNG
(CHEMBL1097341 | 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)CCC |r|
Show InChI InChI=1S/C31H44F2N4O5S/c1-5-9-36(10-6-2)31(40)24-14-21(4)13-23(18-24)30(39)35-27(17-22-15-25(32)19-26(33)16-22)29(38)28-20-37(11-8-34-28)43(41,42)12-7-3/h13-16,18-19,27-29,34,38H,5-12,17,20H2,1-4H3,(H,35,39)/t27-,28+,29-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production


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