BDBM106971 US8592457, 7-5

SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2nccs2)-c2cncc(C)c2)nc1OC

InChI Key InChIKey=VSOUDUXMPUHJEU-UHFFFAOYSA-N

Data  4 KI  5 IC50  1 EC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 106971   

TargetOrexin receptor type 2(Homo sapiens (Human))
Merck Sharp & Dohme

US Patent
LigandPNGBDBM106971(US8592457, 7-5)
Affinity DataKi:  0.950nM ΔG°:  -12.8kcal/molepH: 7.4 T: 2°CAssay Description:Assay methodology using FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001).More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetOrexin receptor type 2(Homo sapiens (Human))
Merck Sharp & Dohme

US Patent
LigandPNGBDBM106971(US8592457, 7-5)
Affinity DataKi:  1.10nMAssay Description:Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetOrexin/Hypocretin receptor type 1(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM106971(US8592457, 7-5)
Affinity DataKi:  3.60E+3nMAssay Description:Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM106971(US8592457, 7-5)
Affinity DataKi:  1.94E+4nMAssay Description:Time dependent inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM106971(US8592457, 7-5)
Affinity DataEC50: >3.00E+4nMAssay Description:Activation of PXR (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2D6(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM106971(US8592457, 7-5)
Affinity DataIC50: >5.00E+4nMAssay Description:Reversible inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C9(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM106971(US8592457, 7-5)
Affinity DataIC50: >5.00E+4nMAssay Description:Reversible inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM106971(US8592457, 7-5)
Affinity DataIC50:  1.70E+4nMAssay Description:Reversible inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetOrexin/Hypocretin receptor type 1(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM106971(US8592457, 7-5)
Affinity DataIC50:  1.99E+3nMAssay Description:Antagonist activity at human OX1R I408V mutant expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetOrexin receptor type 2(Homo sapiens (Human))
Merck Sharp & Dohme

US Patent
LigandPNGBDBM106971(US8592457, 7-5)
Affinity DataIC50:  16nMAssay Description:Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed