< Back to small molecule database

BDBM50299119

E3L051416
Internal ID: BDB051416
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051416/BDB051416.sdf
Basic Properties
Compound ID
E3L051416
Internal ID
BDB051416
Molecular formula
C24H24O3
Molecular weight
360.453000
Exact mass
360.172545
XLogP
4.9366
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
9
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 720.00000000 nM
2 activity record(s) imported
InChIKey
SMIOIVPAQCHIDD-UHFFFAOYSA-N
SMILES
O=C(O)C(Cc1ccccc1)Oc1ccc(CCCc2ccccc2)cc1
Aliases
BDBM50299119 (preferred) rac-2-[4-(3-Phenyl-propyl)phenoxy]-3-phenyl-propanoic Acid (source_name) BDBM50299119 (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:BDBM50299119 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50299119 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299119 Open - 10.1021/jm900941b PMID: 19775169
PubChem CID44481230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(Cc1ccccc1)Oc1ccc(CCCc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051416/BDB051416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051416/BDB051416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051416/BDB051416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051416/BDB051416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051416/BDB051416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299119 EC50 720 nM Moderate DOI: 10.1021/jm900941b
PMID: 19775169 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299119 EC50 870 nM Moderate DOI: 10.1021/jm900941b
PMID: 19775169 		1