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BDBM50109542

E3L045943
Internal ID: BDB045943
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045943/BDB045943.sdf
Basic Properties
Compound ID
E3L045943
Internal ID
BDB045943
Molecular formula
C26H26O4
Molecular weight
402.490000
Exact mass
402.183109
XLogP
5.3002
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 490.00000000 nM
2 activity record(s) imported
InChIKey
RJPILEUQKHRVTM-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OCCC2c3ccccc3-c3ccccc32)cc1)C(=O)O
Aliases
BDBM50109542 (preferred) 2-Ethoxy-3-{4-[2-(9H-fluoren-9-yl)-ethoxy]-phenyl}-propionic acid (source_name) BDBM50109542 (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:BDBM50109542 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50109542 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109542 Open - 10.1021/jm010964g PMID: 11831892
PubChem CID9844059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(OCCC2c3ccccc3-c3ccccc32)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045943/BDB045943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045943/BDB045943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045943/BDB045943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045943/BDB045943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045943/BDB045943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109542 EC50 11700 nM Low DOI: 10.1021/jm010964g
PMID: 11831892 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109542 EC50 490 nM Moderate DOI: 10.1021/jm010964g
PMID: 11831892 		1