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BDBM50317034 CHEMBL1097328::N1-((1S,2S)-1-((R)-4-(4-cyanophenylsulfonyl)piperazin-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)S(=O)(=O)c1ccc(cc1)C#N

InChI Key: InChIKey=BQPQHJCFRJBYMS-DSPMFFIESA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50317034   
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))
BDBM50317034
PNG
(CHEMBL1097328 | N1-((1S,2S)-1-((R)-4-(4-cyanopheny...)
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(cc1)C#N |r|
Show InChI InChI=1S/C35H41F2N5O5S/c1-4-11-41(12-5-2)35(45)27-15-23(3)14-26(19-27)34(44)40-31(18-25-16-28(36)20-29(37)17-25)33(43)32-22-42(13-10-39-32)48(46,47)30-8-6-24(21-38)7-9-30/h6-9,14-17,19-20,31-33,39,43H,4-5,10-13,18,22H2,1-3H3,(H,40,44)/t31-,32+,33-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
310n/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