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BDBM50341143

E3L053191
Internal ID: BDB053191
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053191/BDB053191.sdf
Basic Properties
Compound ID
E3L053191
Internal ID
BDB053191
Molecular formula
C22H20N2O4
Molecular weight
376.412000
Exact mass
376.142307
XLogP
3.5993
TPSA
81.4200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
LXXMCXSSRNPVRZ-HWKANZROSA-N
SMILES
Cc1ccc(C(=O)c2nccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1
Aliases
BDBM50341143 (preferred) (E)-2-(3-(3-(2-(4-methylbenzoyl)-1H-imidazol-1-yl)prop-1-enyl)phenoxy)acetic acid (source_name) BDBM50341143 (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:BDBM50341143 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50341143 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341143 Open - 10.1016/j.bmcl.2011.02.032 PMID: 21377875
PubChem CID54584979 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(OCC(=O)O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053191/BDB053191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053191/BDB053191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053191/BDB053191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053191/BDB053191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053191/BDB053191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50341143 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.02.032
PMID: 21377875 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50341143 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.02.032
PMID: 21377875 		1