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BDBM50365345

E3L054153
Internal ID: BDB054153
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054153/BDB054153.sdf
Basic Properties
Compound ID
E3L054153
Internal ID
BDB054153
Molecular formula
C30H27NO4
Molecular weight
465.549000
Exact mass
465.194008
XLogP
6.1759
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
WXYOTFKPGLXJBW-IBGZPJMESA-N
SMILES
CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(=O)O
Aliases
BDBM50365345 (preferred) (2s)-2-(4-Methoxy-3-{[(Pyren-1-Ylcarbonyl)amino]methyl}benzyl)butanoic Acid (source_name) BDBM50365345 (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:BDBM50365345 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365345 Open - 10.1021/jm2014293 PMID: 22185225
PubChem CID25112371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc3ccc4cccc5ccc2c3c45)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054153/BDB054153.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054153/BDB054153.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054153/BDB054153.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054153/BDB054153.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054153/BDB054153.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50365345 EC50 12 nM High DOI: 10.1021/jm2014293
PMID: 22185225 		1