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BDBM50131743

E3L046386
Internal ID: BDB046386
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046386/BDB046386.sdf
Basic Properties
Compound ID
E3L046386
Internal ID
BDB046386
Molecular formula
C21H23F3O4
Molecular weight
396.405000
Exact mass
396.154844
XLogP
4.9888
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
28 / 2
Activity summary
EC50 unknown 680.00000000 nM
3 activity record(s) imported
InChIKey
XRWICJKJHIYETJ-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
Aliases
BDBM50131743 (preferred) 2-[3-[4-(Trifluoromethyl)phenethyloxy]-4-methoxybenzyl]butyric acid (source_name) BDBM50131743 (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:BDBM50131743 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131743 Open - 10.1016/s0960-894x(03)00715-7; 10.1021/jm0205144 PMID: 12951082; 12904063
PubChem CID11101345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046386/BDB046386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046386/BDB046386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046386/BDB046386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046386/BDB046386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046386/BDB046386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131743 EC50 680 nM Moderate DOI: 10.1021/jm0205144
PMID: 12904063 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131743 EC50 2720 nM Low DOI: 10.1016/s0960-894x(03)00715-7
PMID: 12951082 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131743 EC50 16100 nM Low DOI: 10.1016/s0960-894x(03)00715-7
PMID: 12951082 		1