< Back to small molecule database

BDBM50133664

E3L046442
Internal ID: BDB046442
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046442/BDB046442.sdf
Basic Properties
Compound ID
E3L046442
Internal ID
BDB046442
Molecular formula
C27H33NO6
Molecular weight
467.562000
Exact mass
467.230788
XLogP
5.1594
TPSA
104.9200
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 180.00000000 nM
2 activity record(s) imported
InChIKey
WQTORKHEYYNDIO-UHFFFAOYSA-N
SMILES
CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc(-c2oc(=O)[nH]c2O)c1
Aliases
BDBM50133664 (preferred) 5-(3-{3-[4-(4-Hydroxy-cyclohexyl)-2-propyl-phenoxy]-propoxy}-phenyl)-oxazolidine-2,4-dione (source_name) BDBM50133664 (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:BDBM50133664 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50133664 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50133664 Open - 10.1016/s0960-894x(03)00785-6 PMID: 14505666
PubChem CID91932261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C2CCC(O)CC2)ccc1OCCCOc1cccc(-c2oc(=O)[nH]c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046442/BDB046442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046442/BDB046442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046442/BDB046442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046442/BDB046442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046442/BDB046442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50133664 IC50 >15000 nM Low DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50133664 IC50 180 nM Moderate DOI: 10.1016/s0960-894x(03)00785-6
PMID: 14505666 		1