BDBM50580216 MK-8931::SCH 900931::SCH-900931::SCH900931::VERUBECESTAT::Verubecestat

SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F

InChI Key InChIKey=YHYKUSGACIYRML-UHFFFAOYSA-N

Data  4 KI  2 IC50

PDB links: 3 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50580216   

TargetBeta-secretase 1(Human)
Merck

Curated by ChEMBL
LigandPNGBDBM50580216(VERUBECESTAT | Verubecestat | MK-8931 | SCH 900931...)
Affinity DataIC50: 4nMAssay Description:Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human APP with Swedish and London familial AD mutationMore data for this Ligand-Target Pair
In DepthDetails
PubMedPDB3D3D Structure (crystal)
LigandPNGBDBM50580216(VERUBECESTAT | Verubecestat | MK-8931 | SCH 900931...)
Affinity DataIC50: 2.20E+3nMAssay Description:Inhibition of human ERG expressed in HEK cells by voltage clamp assayMore data for this Ligand-Target Pair
In DepthDetails
PubMed
TargetBeta-secretase 1(Human)
Merck

Curated by ChEMBL
LigandPNGBDBM50580216(VERUBECESTAT | Verubecestat | MK-8931 | SCH 900931...)
Affinity DataKi:  0.400nMAssay Description:Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio...More data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)
TargetBeta-secretase 1(Human)
Merck

Curated by ChEMBL
LigandPNGBDBM50580216(VERUBECESTAT | Verubecestat | MK-8931 | SCH 900931...)
Affinity DataKi:  2nMAssay Description:Inhibition of BACE1 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails
PubMedPDB3D3D Structure (crystal)
TargetBeta-secretase 1(Human)
Merck

Curated by ChEMBL
LigandPNGBDBM50580216(VERUBECESTAT | Verubecestat | MK-8931 | SCH 900931...)
Affinity DataKi:  2.20nMAssay Description:Inhibition of BACE-1 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails
PubMedPDB3D3D Structure (crystal)
TargetBeta-secretase 2(Human)
Shionogi

Curated by ChEMBL
LigandPNGBDBM50580216(VERUBECESTAT | Verubecestat | MK-8931 | SCH 900931...)
Affinity DataKi:  11nMAssay Description:Displacement of [3H] JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio...More data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)