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BDBM50487311

E3L057663
Internal ID: BDB057663
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057663/BDB057663.sdf
Basic Properties
Compound ID
E3L057663
Internal ID
BDB057663
Molecular formula
C22H30N2O5
Molecular weight
402.491000
Exact mass
402.215472
XLogP
4.1595
TPSA
94.6800
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 4168690.00000000 nM
1 activity record(s) imported
InChIKey
YNVVLCIEAUHFQP-UHFFFAOYSA-N
SMILES
CC(C)OC(Cc1ccc(OCCc2noc(C3CCCCC3)n2)cc1)C(=O)O
Aliases
BDBM50487311 (preferred) 3-[4-[2-(5-Cyclohexyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]-2-propan-2-yloxypropanoic acid (source_name) BDBM50487311 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50487311 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50487311 Open - 10.1007/s00044-004-0110-y
PubChem CID76326666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(Cc1ccc(OCCc2noc(C3CCCCC3)n2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057663/BDB057663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057663/BDB057663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057663/BDB057663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057663/BDB057663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057663/BDB057663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50487311 EC50 4168690 nM Low DOI: 10.1007/s00044-004-0110-y 1