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BDBM50317036 CHEMBL1097330::N1-((1S,2S)-3-(3,5-difluorophenyl)-1-((R)-4-(3,4-dimethoxyphenylsulfonyl)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)c1ccc(OC)c(OC)c1

InChI Key: InChIKey=ICKZAOQSKQYZHX-HHMOXRITSA-N

Data: 1 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50317036   
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))
BDBM50317036
PNG
(CHEMBL1097330 | 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)c1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C36H46F2N4O7S/c1-6-11-41(12-7-2)36(45)26-15-23(3)14-25(19-26)35(44)40-30(18-24-16-27(37)20-28(38)17-24)34(43)31-22-42(13-10-39-31)50(46,47)29-8-9-32(48-4)33(21-29)49-5/h8-9,14-17,19-21,30-31,34,39,43H,6-7,10-13,18,22H2,1-5H3,(H,40,44)/t30-,31+,34-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
45n/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))
BDBM50317036
PNG
(CHEMBL1097330 | 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)c1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C36H46F2N4O7S/c1-6-11-41(12-7-2)36(45)26-15-23(3)14-25(19-26)35(44)40-30(18-24-16-27(37)20-28(38)17-24)34(43)31-22-42(13-10-39-31)50(46,47)29-8-9-32(48-4)33(21-29)49-5/h8-9,14-17,19-21,30-31,34,39,43H,6-7,10-13,18,22H2,1-5H3,(H,40,44)/t30-,31+,34-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 1.30E+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