BDBM50317048 CHEMBL1097342::N-((1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-((R)-4-(m-tolylsulfonyl)piperazin-2-yl)propan-2-yl)-3-((R)-2-(methoxymethyl)pyrrolidine-1-carbonyl)-5-methylbenzamide::N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide

SMILES Cc1cccc(c1)S(=O)(=O)[N@]2CCN[C@H](C2)[C@H]([C@H](Cc3cc(cc(c3)F)F)NC(=O)c4cc(cc(c4)C(=O)N5CCC[C@@H]5COC)C)O

InChI Key InChIKey=CQQMWBPWYUPVOC-UHFFFAOYSA-N

Data  4 KI  1 IC50

PDB links: 1 PDB ID matches this monomer.

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50317048   

TargetBeta-secretase 1(Human)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50317048(N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R...)
Affinity DataIC50: 7nMAssay Description:Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 productionMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/19/2010
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetBeta-secretase 1(Human)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50317048(N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R...)
Affinity DataKi:  0.800nMAssay Description:Inhibition oh BACE1More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/19/2010
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetBeta-secretase 2(Human)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50317048(N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R...)
Affinity DataKi:  5.40nMAssay Description:Inhibition oh BACE2More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/19/2010
Entry Details Article
PubMed
TargetCathepsin E(Human)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50317048(N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R...)
Affinity DataKi:  86nMAssay Description:Inhibition oh cathepsin EMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/19/2010
Entry Details Article
PubMed
TargetCathepsin D(Human)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50317048(N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R...)
Affinity DataKi:  200nMAssay Description:Inhibition oh cathepsin DMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/19/2010
Entry Details Article
PubMed