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BDBM50349841

E3L053570
Internal ID: BDB053570
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053570/BDB053570.sdf
Basic Properties
Compound ID
E3L053570
Internal ID
BDB053570
Molecular formula
C30H31NO5
Molecular weight
485.580000
Exact mass
485.220223
XLogP
5.7145
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
ZPSPDBLGNWMFEX-JOCHJYFZSA-N
SMILES
CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@@H](CC)C(=O)O)cc1
Aliases
BDBM50349841 (preferred) (2R)-2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-propoxyphenyl]ethyl]phenyl]methyl]butanoic acid (source_name) BDBM50349841 (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:BDBM50349841 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349841 Open - 10.1016/j.bmc.2011.03.065 PMID: 21514830
PubChem CID56679838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@@H](CC)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053570/BDB053570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053570/BDB053570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053570/BDB053570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053570/BDB053570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053570/BDB053570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50349841 EC50 2500 nM Low DOI: 10.1016/j.bmc.2011.03.065
PMID: 21514830 		1