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BDBM50131741

E3L046384
Internal ID: BDB046384
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046384/BDB046384.sdf
Basic Properties
Compound ID
E3L046384
Internal ID
BDB046384
Molecular formula
C21H22F3NO4
Molecular weight
409.404000
Exact mass
409.150093
XLogP
4.2973
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
NGHPKMCZJBQCQX-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1)C(=O)O
Aliases
BDBM50131741 (preferred) 2-[4-Methoxy-3-(3-trifluoromethyl-benzylcarbamoyl)-benzyl]-butyric acid (source_name) BDBM50131741 (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:BDBM50131741 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131741 Open - 10.1021/jm0205144 PMID: 12904063
PubChem CID11729251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046384/BDB046384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046384/BDB046384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046384/BDB046384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046384/BDB046384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046384/BDB046384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131741 EC50 1800 nM Low DOI: 10.1021/jm0205144
PMID: 12904063 		1