< Back to small molecule database

BDBM50341149

E3L053197
Internal ID: BDB053197
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053197/BDB053197.sdf
Basic Properties
Compound ID
E3L053197
Internal ID
BDB053197
Molecular formula
C27H24N2O4
Molecular weight
440.499000
Exact mass
440.173607
XLogP
5.4456
TPSA
81.4200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 130.00000000 nM
2 activity record(s) imported
InChIKey
KIOTXDQBVLNGIE-FOCLMDBBSA-N
SMILES
Cc1ccc(C(=O)c2nc3ccccc3n2/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
Aliases
BDBM50341149 (preferred) (E)-2-methyl-2-(3-(2-(2-(4-methylbenzoyl)-1H-benzo[d]imidazol-1-yl)vinyl)phenoxy)propanoic acid (source_name) BDBM50341149 (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:BDBM50341149 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50341149 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341149 Open - 10.1016/j.bmcl.2011.02.032 PMID: 21377875
PubChem CID53240432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)c2nc3ccccc3n2/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/BDB053197/BDB053197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053197/BDB053197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053197/BDB053197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053197/BDB053197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053197/BDB053197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50341149 EC50 2400 nM Low DOI: 10.1016/j.bmcl.2011.02.032
PMID: 21377875 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50341149 EC50 130 nM Moderate DOI: 10.1016/j.bmcl.2011.02.032
PMID: 21377875 		1