< Back to small molecule database

BDBM50303986

E3L051510
Internal ID: BDB051510
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051510/BDB051510.sdf
Basic Properties
Compound ID
E3L051510
Internal ID
BDB051510
Molecular formula
C31H36N2O4
Molecular weight
500.639000
Exact mass
500.267508
XLogP
6.3195
TPSA
62.5800
HBA / HBD
5 / 0
Rotatable bonds
12
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
JLNDFPWHZBHHAB-UHFFFAOYSA-N
SMILES
CCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)OCC)cc1
Aliases
BDBM50303986 (preferred) Ethyl 2-methyl-3-[4-[2-(4-methyl-2-propylbenzimidazol-1-yl)ethoxy]phenyl]-2-phenoxypropanoate (source_name) BDBM50303986 (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:BDBM50303986 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50303986 Open - 10.1021/jm901272d PMID: 20073471
PubChem CID45488162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)OCC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051510/BDB051510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051510/BDB051510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051510/BDB051510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051510/BDB051510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051510/BDB051510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50303986 EC50 300 nM Moderate DOI: 10.1021/jm901272d
PMID: 20073471 		1