BDBM50517586 CHEMBL4562603

SMILES CC(=O)N1CCc2c(ccc(n2)OC)[C@@H]1C(=O)Nc3ccc(cc3)OCc4ccccc4OC

InChI Key InChIKey=RNCVXSNHCXEILI-UHFFFAOYSA-N

Data  1 IC50  2 EC50

PDB links: 1 PDB ID matches 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 3 hits for monomerid = 50517586   

TargetNuclear receptor ROR-gamma(Human)
Takeda Pharmaceutical

Curated by ChEMBL
LigandPNGBDBM50517586(CHEMBL4562603)
Affinity DataEC50:  8.10E+3nMAssay Description:Agonist activity at RORgammaT (unknown origin) expressed in human Jurkat cells co-expressing human IL-17 ROR response element by luciferase reporter ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/22/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetNuclear receptor ROR-gamma(Human)
Takeda Pharmaceutical

Curated by ChEMBL
LigandPNGBDBM50517586(CHEMBL4562603)
Affinity DataIC50: 44nMAssay Description:Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethyl...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/22/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetNuclear receptor ROR-gamma(Human)
Takeda Pharmaceutical

Curated by ChEMBL
LigandPNGBDBM50517586(CHEMBL4562603)
Affinity DataEC50:  53nMAssay Description:Agonist activity at His-tagged human RORgammaT assessed as induction of biotinylated SRC-1 peptide recruitment after 1 hr by TR-FRET assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/22/2021
Entry Details Article
PubMedPDB3D3D Structure (crystal)