< Back to small molecule database

BDBM50217870

E3L048828
Internal ID: BDB048828
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048828/BDB048828.sdf
Basic Properties
Compound ID
E3L048828
Internal ID
BDB048828
Molecular formula
C21H21NO4
Molecular weight
351.402000
Exact mass
351.147058
XLogP
4.8413
TPSA
55.6100
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VXGHOKQYVZPDMX-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(-c2ccccc2)c2ccc(OC)cc2[c-]1[N+](=O)CC
Aliases
BDBM50217870 (preferred) BDBM50217870 (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:BDBM50217870 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50217870 Open - 10.1016/j.bmcl.2007.06.073 PMID: 17624777
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(-c2ccccc2)c2ccc(OC)cc2[c-]1[N+](=O)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048828/BDB048828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048828/BDB048828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048828/BDB048828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048828/BDB048828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048828/BDB048828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217870 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.06.073
PMID: 17624777 		1