< Back to small molecule database

BDBM50131738

E3L046381
Internal ID: BDB046381
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046381/BDB046381.sdf
Basic Properties
Compound ID
E3L046381
Internal ID
BDB046381
Molecular formula
C21H22F3NO5
Molecular weight
425.403000
Exact mass
425.145007
XLogP
4.1771
TPSA
84.8600
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
ZIUZYSIAUTXUHH-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O
Aliases
BDBM50131738 (preferred) 2-[3-[[4-(Trifluoromethoxy)benzyl]carbamoyl]-4-methoxybenzyl]butyric acid (source_name) BDBM50131738 (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:BDBM50131738 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131738 Open - 10.1021/jm0205144 PMID: 12904063
PubChem CID10432525 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046381/BDB046381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046381/BDB046381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046381/BDB046381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046381/BDB046381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046381/BDB046381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131738 EC50 43 nM High DOI: 10.1021/jm0205144
PMID: 12904063 		1