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BDBM50341145

E3L053193
Internal ID: BDB053193
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053193/BDB053193.sdf
Basic Properties
Compound ID
E3L053193
Internal ID
BDB053193
Molecular formula
C24H24N2O4
Molecular weight
404.466000
Exact mass
404.173607
XLogP
4.3779
TPSA
81.4200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 620.00000000 nM
2 activity record(s) imported
InChIKey
OSZFOSPLHYUIJD-FNORWQNLSA-N
SMILES
Cc1ccc(C(=O)c2nccn2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
Aliases
BDBM50341145 (preferred) (E)-2-methyl-2-(3-(3-(2-(4-methylbenzoyl)-1H-imidazol-1-yl)prop-1-enyl)phenoxy)propanoic acid (source_name) BDBM50341145 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50341145 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50341145 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341145 Open - 10.1016/j.bmcl.2011.02.032 PMID: 21377875
PubChem CID54585935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)c2nccn2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053193/BDB053193.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053193/BDB053193.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053193/BDB053193.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053193/BDB053193.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053193/BDB053193.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50341145 EC50 620 nM Moderate DOI: 10.1016/j.bmcl.2011.02.032
PMID: 21377875 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50341145 EC50 12000 nM Low DOI: 10.1016/j.bmcl.2011.02.032
PMID: 21377875 		1