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BDBM50317053 1-butyl-N-((1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-((R)-4-(m-tolylsulfonyl)piperazin-2-yl)propan-2-yl)-5-oxopyrrolidine-3-carboxamide::CHEMBL1097347

SMILES: CCCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1

InChI Key: InChIKey=HPDGUUSJXUKDGG-HSTGIYNWSA-N

Data: 1 KI  1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50317053   
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))
BDBM50317053
PNG
(1-butyl-N-((1S,2S)-3-(3,5-difluorophenyl)-1-hydrox...)
Show SMILES CCCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C29H38F2N4O5S/c1-3-4-9-34-17-21(15-27(34)36)29(38)33-25(14-20-12-22(30)16-23(31)13-20)28(37)26-18-35(10-8-32-26)41(39,40)24-7-5-6-19(2)11-24/h5-7,11-13,16,21,25-26,28,32,37H,3-4,8-10,14-15,17-18H2,1-2H3,(H,33,38)/t21?,25-,26+,28-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
14n/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))
BDBM50317053
PNG
(1-butyl-N-((1S,2S)-3-(3,5-difluorophenyl)-1-hydrox...)
Show SMILES CCCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C29H38F2N4O5S/c1-3-4-9-34-17-21(15-27(34)36)29(38)33-25(14-20-12-22(30)16-23(31)13-20)28(37)26-18-35(10-8-32-26)41(39,40)24-7-5-6-19(2)11-24/h5-7,11-13,16,21,25-26,28,32,37H,3-4,8-10,14-15,17-18H2,1-2H3,(H,33,38)/t21?,25-,26+,28-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.35E+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