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BDBM50133651

E3L046429
Internal ID: BDB046429
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046429/BDB046429.sdf
Basic Properties
Compound ID
E3L046429
Internal ID
BDB046429
Molecular formula
C21H23NO5
Molecular weight
369.417000
Exact mass
369.157623
XLogP
4.1409
TPSA
84.6900
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 53.00000000 nM
4 activity record(s) imported
InChIKey
WBRLWOURZVEXKV-UHFFFAOYSA-N
SMILES
CCCc1ccccc1OCCCOc1cccc(-c2oc(=O)[nH]c2O)c1
Aliases
BDBM50133651 (preferred) 5-{3-[3-(2-Propyl-phenoxy)-propoxy]-phenyl}-oxazolidine-2,4-dione (source_name) BDBM50133651 (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:BDBM50133651 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50133651 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50133651 Open - 10.1016/s0960-894x(03)00785-6 PMID: 14505666
PubChem CID91932644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1ccccc1OCCCOc1cccc(-c2oc(=O)[nH]c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046429/BDB046429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046429/BDB046429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046429/BDB046429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046429/BDB046429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046429/BDB046429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50133651 IC50 80 nM High DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50133651 EC50 53 nM High DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50133651 IC50 340 nM Moderate DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50133651 EC50 81 nM High DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1