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BDBM50349840

E3L053569
Internal ID: BDB053569
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053569/BDB053569.sdf
Basic Properties
Compound ID
E3L053569
Internal ID
BDB053569
Molecular formula
C25H21NO4
Molecular weight
399.446000
Exact mass
399.147058
XLogP
4.2896
TPSA
74.6800
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
FDSRUPLKDQKAAX-UHFFFAOYSA-N
SMILES
O=C(O)CCc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
Aliases
BDBM50349840 (preferred) 3-[4-[2-[4-(1,3-Dioxoisoindol-2-yl)phenyl]ethyl]phenyl]propanoic acid (source_name) BDBM50349840 (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:BDBM50349840 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349840 Open - 10.1016/j.bmc.2011.03.065 PMID: 21514830
PubChem CID56679837 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053569/BDB053569.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053569/BDB053569.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053569/BDB053569.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053569/BDB053569.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053569/BDB053569.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50349840 EC50 11000 nM Low DOI: 10.1016/j.bmc.2011.03.065
PMID: 21514830 		1