< Back to small molecule database

BDBM50081223

E3L045490
Internal ID: BDB045490
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045490/BDB045490.sdf
Basic Properties
Compound ID
E3L045490
Internal ID
BDB045490
Molecular formula
C26H34F2N2O4
Molecular weight
476.564000
Exact mass
476.248664
XLogP
6.2538
TPSA
78.8700
HBA / HBD
3 / 2
Rotatable bonds
13
Heavy atoms / rings
34 / 2
Activity summary
EC50 unknown 200.00000000 nM
2 activity record(s) imported
InChIKey
BZPYOMQCTNFFHL-UHFFFAOYSA-N
SMILES
CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
Aliases
BDBM50081223 (preferred) 2-(4-{2-[3-(2,4-Difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid (source_name) BDBM50081223 (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:BDBM50081223 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50081223 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081223 Open - 10.1021/jm9903601 PMID: 10508427
PubChem CID9847836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045490/BDB045490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045490/BDB045490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045490/BDB045490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045490/BDB045490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045490/BDB045490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50081223 EC50 790 nM Moderate DOI: 10.1021/jm9903601
PMID: 10508427 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50081223 EC50 200 nM Moderate DOI: 10.1021/jm9903601
PMID: 10508427 		1