< Back to small molecule database

BDBM50144886

E3L046590
Internal ID: BDB046590
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046590/BDB046590.sdf
Basic Properties
Compound ID
E3L046590
Internal ID
BDB046590
Molecular formula
C25H25NO4
Molecular weight
403.478000
Exact mass
403.178358
XLogP
5.0622
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
UBDKILMGVHORMH-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(C(=O)NCc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50144886 (preferred) 2-[[4-[(4-Phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid (source_name) BDBM50144886 (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:BDBM50144886 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50144886 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50144886 Open - 10.1021/acs.jmedchem.5b01239 PMID: 26595749
PubChem CID127042144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(C(=O)NCc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046590/BDB046590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046590/BDB046590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046590/BDB046590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046590/BDB046590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046590/BDB046590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50144886 EC50 900 nM Moderate DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50144886 EC50 300 nM Moderate DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1