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BDBM50271863 CHEMBL455237::N1-((1S,2S)-1-((R)-4-(2-cyanobenzyl)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(Cc2ccccc2C#N)CCN1

InChI Key: InChIKey=POYUANYEOGKNNG-GMTSZFNJSA-N

Data: 2 IC50

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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 = 50271863   
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))
BDBM50271863
PNG
(CHEMBL455237 | N1-((1S,2S)-1-((R)-4-(2-cyanobenzyl...)
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(Cc2ccccc2C#N)CCN1 |r|
Show InChI InChI=1S/C36H43F2N5O3/c1-4-11-43(12-5-2)36(46)29-15-24(3)14-28(19-29)35(45)41-32(18-25-16-30(37)20-31(38)17-25)34(44)33-23-42(13-10-40-33)22-27-9-7-6-8-26(27)21-39/h6-9,14-17,19-20,32-34,40,44H,4-5,10-13,18,22-23H2,1-3H3,(H,41,45)/t32-,33+,34-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 970n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-...


Bioorg Med Chem Lett 18: 3236-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.050
BindingDB Entry DOI: 10.7270/Q2PZ58MR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50271863
PNG
(CHEMBL455237 | N1-((1S,2S)-1-((R)-4-(2-cyanobenzyl...)
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(Cc2ccccc2C#N)CCN1 |r|
Show InChI InChI=1S/C36H43F2N5O3/c1-4-11-43(12-5-2)36(46)29-15-24(3)14-28(19-29)35(45)41-32(18-25-16-30(37)20-31(38)17-25)34(44)33-23-42(13-10-40-33)22-27-9-7-6-8-26(27)21-39/h6-9,14-17,19-20,32-34,40,44H,4-5,10-13,18,22-23H2,1-3H3,(H,41,45)/t32-,33+,34-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Bioorg Med Chem Lett 18: 3236-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.050
BindingDB Entry DOI: 10.7270/Q2PZ58MR
More data for this
Ligand-Target Pair