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BDBM50317061 CHEMBL1097354::N-((1S,2S)-1-((R)-4-(cyclopropylsulfonyl)piperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-3-((R)-2-(methoxymethyl)pyrrolidine-1-carbonyl)-5-methylbenzamide

SMILES: COC[C@H]1CCCN1C(=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)C1CC1

InChI Key: InChIKey=AMLMNJLUYMKORW-MXYFDVTLSA-N

Data: 1 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50317061   
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))
BDBM50317061
PNG
(CHEMBL1097354 | N-((1S,2S)-1-((R)-4-(cyclopropylsu...)
Show SMILES COC[C@H]1CCCN1C(=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)C1CC1 |r|
Show InChI InChI=1S/C31H40F2N4O6S/c1-19-10-21(15-22(11-19)31(40)37-8-3-4-25(37)18-43-2)30(39)35-27(14-20-12-23(32)16-24(33)13-20)29(38)28-17-36(9-7-34-28)44(41,42)26-5-6-26/h10-13,15-16,25-29,34,38H,3-9,14,17-18H2,1-2H3,(H,35,39)/t25-,27+,28-,29+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
7n/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))
BDBM50317061
PNG
(CHEMBL1097354 | N-((1S,2S)-1-((R)-4-(cyclopropylsu...)
Show SMILES COC[C@H]1CCCN1C(=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)C1CC1 |r|
Show InChI InChI=1S/C31H40F2N4O6S/c1-19-10-21(15-22(11-19)31(40)37-8-3-4-25(37)18-43-2)30(39)35-27(14-20-12-23(32)16-24(33)13-20)29(38)28-17-36(9-7-34-28)44(41,42)26-5-6-26/h10-13,15-16,25-29,34,38H,3-9,14,17-18H2,1-2H3,(H,35,39)/t25-,27+,28-,29+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/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