BDBM50093793 E-2006::Lemborexant

SMILES Cc1c(cnc(n1)C)OC[C@]2(C[C@H]2C(=O)Nc3ccc(cn3)F)c4cccc(c4)F

InChI Key InChIKey=MUGXRYIUWFITCP-UHFFFAOYSA-N

Data  6 KI  6 IC50

PDB links: 2 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 12 hits for monomerid = 50093793   

LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataIC50: 6.10E+3nMAssay Description:Inhibition of human ERGMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/14/2016
Entry Details Article
PubMed
TargetCytochrome P450 1A2(Human)
Eisai

Curated by ChEMBL
LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP1A2 in human liver microsomes using phenacetin as susbtrate incubated for 30 mins prior to substrate addition for 10 mins by LC-MS/M...More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/14/2016
Entry Details Article
PubMed
TargetCytochrome P450 2C8(Human)
Eisai

Curated by ChEMBL
LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2C8 in human liver microsomes using rosiglitazone as susbtrate incubated for 30 mins prior to substrate addition for 10 mins by LC-M...More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/14/2016
Entry Details Article
PubMed
TargetCytochrome P450 2C9(Human)
Eisai

Curated by ChEMBL
LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2C9 in human liver microsomes using tolbutamide as susbtrate incubated for 30 mins prior to substrate addition for 10 mins by LC-MS/...More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/14/2016
Entry Details Article
PubMed
TargetCytochrome P450 2C19(Human)
Eisai

Curated by ChEMBL
LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as susbtrate incubated for 30 mins prior to substrate addition for 10 mins by LC-...More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/14/2016
Entry Details Article
PubMed
TargetCytochrome P450 2D6(Human)
Eisai

Curated by ChEMBL
LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomes using bufuralol as susbtrate incubated for 30 mins prior to substrate addition for 10 mins by LC-MS/MS...More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/14/2016
Entry Details Article
PubMed
TargetOrexin receptor type 2(Human)
Eisai

Curated by ChEMBL
LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataKi:  0.440nMAssay Description:Binding affinity to human OX2R expressed in HEK-293 cells assessed as inhibition of orexin A-induced calcium accumulation by FLIPR assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/14/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Eisai

Curated by ChEMBL
LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataKi:  0.501nMAssay Description:Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/23/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Sosei Heptares

Curated by ChEMBL
LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataKi:  2.5nMAssay Description:Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/23/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin receptor type 2(Human)
Eisai

Curated by ChEMBL
LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataKi:  3nMAssay Description:Binding affinity to human OX2R by radioligand displacement binding assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/14/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Sosei Heptares

Curated by ChEMBL
LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataKi:  5.70nMAssay Description:Binding affinity to human OX1R expressed in HEK-293 cells assessed as inhibition of orexin A-induced calcium accumulation by FLIPR assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/14/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetOrexin/Hypocretin receptor type 1(Human)
Sosei Heptares

Curated by ChEMBL
LigandPNGBDBM50093793(E-2006 | Lemborexant)
Affinity DataKi:  6nMAssay Description:Binding affinity to human OX1R by radioligand displacement binding assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
10/14/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)