< Back to small molecule database

BDBM50341151

E3L053199
Internal ID: BDB053199
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053199/BDB053199.sdf
Basic Properties
Compound ID
E3L053199
Internal ID
BDB053199
Molecular formula
C25H22N2O4
Molecular weight
414.461000
Exact mass
414.157957
XLogP
4.8069
TPSA
81.4200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 3300.00000000 nM
1 activity record(s) imported
InChIKey
IAPSBVDAXGRSQS-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)c2nc3ccccc3n2-c2cccc(OC(C)(C)C(=O)O)c2)cc1
Aliases
BDBM50341151 (preferred) 2-methyl-2-(3-(2-(4-methylbenzoyl)-1H-benzo[d]imidazol-1-yl)phenoxy)propanoic acid (source_name) BDBM50341151 (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:BDBM50341151 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341151 Open - 10.1016/j.bmcl.2011.02.032 PMID: 21377875
PubChem CID54584032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)c2nc3ccccc3n2-c2cccc(OC(C)(C)C(=O)O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053199/BDB053199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053199/BDB053199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053199/BDB053199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053199/BDB053199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053199/BDB053199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50341151 EC50 3300 nM Low DOI: 10.1016/j.bmcl.2011.02.032
PMID: 21377875 		1