< Back to small molecule database

BDBM50138072

E3L046518
Internal ID: BDB046518
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046518/BDB046518.sdf
Basic Properties
Compound ID
E3L046518
Internal ID
BDB046518
Molecular formula
C25H31NO5
Molecular weight
425.525000
Exact mass
425.220223
XLogP
4.8472
TPSA
76.0700
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 234.00000000 nM
1 activity record(s) imported
InChIKey
FDTNPGNXZBBZIQ-UHFFFAOYSA-N
SMILES
CCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
Aliases
BDBM50138072 (preferred) {2-[2-(4-Heptyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid (source_name) BDBM50138072 (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:BDBM50138072 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50138072 Open - 10.1021/jm0301888 PMID: 14695833
PubChem CID11464448 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046518/BDB046518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046518/BDB046518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046518/BDB046518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046518/BDB046518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046518/BDB046518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50138072 EC50 234 nM Moderate DOI: 10.1021/jm0301888
PMID: 14695833 		1