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BDBM190456

E3L007901
Internal ID: BDB007901
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007901/BDB007901.sdf
Basic Properties
Compound ID
E3L007901
Internal ID
BDB007901
Molecular formula
C28H29FO6S2
Molecular weight
544.666000
Exact mass
544.138959
XLogP
4.6278
TPSA
97.7400
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
37 / 3
Activity summary
EC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
VGEHEICHYKUOQZ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Cc1ccc(COC(=O)Cc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
Aliases
BDBM190456 (preferred) 2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-[2-[[4-(methylsulfonylmethyl)phenyl]methoxy]-2-oxoethyl]phenyl]propanoic acid (source_name) BDBM190456 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190456 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190456 Open - 10.7270/Q22N5120
PubChem CID117634175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Cc1ccc(COC(=O)Cc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007901/BDB007901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007901/BDB007901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007901/BDB007901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007901/BDB007901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007901/BDB007901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190456 EC50 1400 nM Low DOI: 10.7270/Q22N5120 1