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BDBM190479

E3L007923
Internal ID: BDB007923
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007923/BDB007923.sdf
Basic Properties
Compound ID
E3L007923
Internal ID
BDB007923
Molecular formula
C27H24F4O6S
Molecular weight
552.542000
Exact mass
552.122972
XLogP
4.7836
TPSA
97.7400
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
38 / 3
Activity summary
EC50 unknown 4400.00000000 nM
2 activity record(s) imported
InChIKey
RHUFPLDOZQGOCO-UHFFFAOYSA-N
SMILES
O=C(Cc1ccc(CC(C(=O)O)S(=O)(=O)CCc2ccc(F)cc2)cc1)OCc1ccc(C(F)(F)F)cc1
Aliases
BDBM190479 (preferred) 2-[2-(4-Fluorophenyl)ethylsulfonyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid (source_name) BDBM190479 (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:BDBM190479 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190479 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190479 Open - 10.7270/Q22N5120
PubChem CID25095232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccc(CC(C(=O)O)S(=O)(=O)CCc2ccc(F)cc2)cc1)OCc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007923/BDB007923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007923/BDB007923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007923/BDB007923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007923/BDB007923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007923/BDB007923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190479 EC50 4400 nM Low DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190479 EC50 18000 nM Low DOI: 10.7270/Q22N5120 1