< Back to small molecule database

BDBM50297891

E3L051379
Internal ID: BDB051379
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051379/BDB051379.sdf
Basic Properties
Compound ID
E3L051379
Internal ID
BDB051379
Molecular formula
C20H24O4
Molecular weight
328.408000
Exact mass
328.167459
XLogP
4.1685
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 13800.00000000 nM
2 activity record(s) imported
InChIKey
KEYKHKKAFOXBBL-UHFFFAOYSA-N
SMILES
Cc1cccc(OCCCOc2ccc(CCC(=O)O)cc2)c1C
Aliases
BDBM50297891 (preferred) 3-(4-(3-(2,3-Dimethylphenoxy)propoxy)phenyl)propanoic acid (source_name) BDBM50297891 (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:BDBM50297891 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50297891 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297891 Open - 10.1016/j.bmcl.2009.05.057 PMID: 19556125
PubChem CID45269453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(OCCCOc2ccc(CCC(=O)O)cc2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051379/BDB051379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051379/BDB051379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051379/BDB051379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051379/BDB051379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051379/BDB051379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50297891 EC50 13800 nM Low DOI: 10.1016/j.bmcl.2009.05.057
PMID: 19556125 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50297891 EC50 15700 nM Low DOI: 10.1016/j.bmcl.2009.05.057
PMID: 19556125 		1