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BDBM50011814

E3L043707
Internal ID: BDB043707
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB043707/BDB043707.sdf
Basic Properties
Compound ID
E3L043707
Internal ID
BDB043707
Molecular formula
C20H22N2O4
Molecular weight
354.406000
Exact mass
354.157957
XLogP
3.0959
TPSA
95.5000
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 15700.00000000 nM
1 activity record(s) imported
InChIKey
PSDFBPHSZJSDLT-UHFFFAOYSA-N
SMILES
CCc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC(=O)O)cc1
Aliases
BDBM50011814 (preferred) 4-[[2-[(4-Ethylbenzoyl)amino]benzoyl]amino]butanoic acid (source_name) BDBM50011814 (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:BDBM50011814 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50011814 Open - 10.1016/j.bmc.2014.12.013 PMID: 25583100
PubChem CID90656009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043707/BDB043707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043707/BDB043707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043707/BDB043707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043707/BDB043707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043707/BDB043707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50011814 EC50 15700 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1