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FXR agonist 15

E3L065287
Internal ID: BDB065287
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB065287/BDB065287.sdf
Basic Properties
Compound ID
E3L065287
Internal ID
BDB065287
Molecular formula
C24H22Cl2FNO5S
Molecular weight
526.413000
Exact mass
525.057977
XLogP
6.1142
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
NRHZDVWFLPAECO-UHFFFAOYSA-N
SMILES
CC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
Aliases
BDBM50650814 (preferred) FXR agonist 15 (source_name) BDBM50650814 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50650814 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50650814 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650814 Open - 10.7270/Q20K2F86 PMID: 37413879
PubChem CID177371419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065287/BDB065287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065287/BDB065287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065287/BDB065287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065287/BDB065287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065287/BDB065287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50650814 EC50 >10000 nM Low DOI: 10.7270/Q20K2F86
PMID: 37413879 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50650814 EC50 >10000 nM Low DOI: 10.7270/Q20K2F86
PMID: 37413879 		1