BDBM28542 WAY-362450::XL335::propan-2-yl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate

SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1

InChI Key InChIKey=INASOKQDNHHMRE-UHFFFAOYSA-N

Data  4 EC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 28542   

TargetBile acid receptor(Human)
Exelixis

LigandBDBM28542(WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...)Copy SMILESCopy InChI

Affinity DataEC50:  4nMpH: 7.0 T: 22°CAssay Description:The assays were performed using CV-1 African Green Monkey Kidney cells transfected with the vectors harboring human FXR, RXR, and luciferase reporter...More data for this Ligand-Target Pair

Target InfoPDBMMDBNCI pathwayReactome pathwayKEGG
UniProtKB/SwissProt
B.MOADDrugBankantibodypediaGoogleScholar

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MMDBPC cidPC sidPDBPatentsSimilars

In DepthDetails ArticlePubMedMMDB
PDB3D Structure (crystal)
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TargetBile acid receptor(Human)
Exelixis

LigandBDBM28542(WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...)Copy SMILESCopy InChI

Affinity DataEC50:  15nMAssay Description:Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assayMore data for this Ligand-Target Pair

Target InfoPDBMMDBNCI pathwayReactome pathwayKEGG
UniProtKB/SwissProt
B.MOADDrugBankantibodypediaGoogleScholar

Ligand InfoPurchaseMCE
MMDBPC cidPC sidPDBPatentsSimilars

In DepthDetails ArticlePubMedMMDB
PDB3D Structure (crystal)
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TargetBile acid receptor(Mouse)
Wyeth Research

Curated by ChEMBL

LigandBDBM28542(WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...)Copy SMILESCopy InChI

Affinity DataEC50:  152nMAssay Description:Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assayMore data for this Ligand-Target Pair

Target InfoPDBMMDBReactome pathwayKEGG
UniProtKB/SwissProt
B.MOADGoogleScholar

Ligand InfoPurchaseMCE
MMDBPC cidPC sidPDBPatentsSimilars

In DepthDetails ArticlePubMedMMDB
PDB3D Structure (crystal)
Copy BDB DOI
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TargetBile acid receptor(Human)
Exelixis

LigandBDBM28542(WAY-362450 | XL335 | propan-2-yl 3-[(3,4-difluorop...)Copy SMILESCopy InChI

Affinity DataEC50:  16nMAssay Description:Agonist activity at gal4-tagged human FXR-ligand binding domain expressed in human HEK293 cells by luciferase reporter gene assayMore data for this Ligand-Target Pair

Target InfoPDBMMDBNCI pathwayReactome pathwayKEGG
UniProtKB/SwissProt
B.MOADDrugBankantibodypediaGoogleScholar

Ligand InfoPurchaseMCE
MMDBPC cidPC sidPDBPatentsSimilars

In DepthDetails ArticlePubMedMMDB
PDB3D Structure (crystal)
Copy BDB DOI
Copy reaction URL