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BDBM50131753

E3L046396
Internal ID: BDB046396
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046396/BDB046396.sdf
Basic Properties
Compound ID
E3L046396
Internal ID
BDB046396
Molecular formula
C28H31NO4
Molecular weight
445.559000
Exact mass
445.225308
XLogP
5.0637
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 5400.00000000 nM
2 activity record(s) imported
InChIKey
NPNLXHGSUNVFGS-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(CCc3ccccc3)cc2)c1)C(=O)O
Aliases
BDBM50131753 (preferred) 2-[4-Methoxy-3-(4-phenethyl-benzylcarbamoyl)-benzyl]-butyric acid (source_name) BDBM50131753 (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:BDBM50131753 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50131753 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131753 Open - 10.1021/jm0205144 PMID: 12904063
PubChem CID10275376 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(CCc3ccccc3)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046396/BDB046396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046396/BDB046396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046396/BDB046396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046396/BDB046396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046396/BDB046396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131753 EC50 5600 nM Low DOI: 10.1021/jm0205144
PMID: 12904063 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131753 EC50 5400 nM Low DOI: 10.1021/jm0205144
PMID: 12904063 		1