< Back to small molecule database

BDBM50487775

E3L057680
Internal ID: BDB057680
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057680/BDB057680.sdf
Basic Properties
Compound ID
E3L057680
Internal ID
BDB057680
Molecular formula
C28H28FNO5S
Molecular weight
509.599000
Exact mass
509.167222
XLogP
6.7509
TPSA
73.8600
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 106.00000000 nM
1 activity record(s) imported
InChIKey
ONQVKTJEVCDNKH-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
Aliases
BDBM50487775 (preferred) 5-[4-[3-[4-(4-Fluoro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50487775 (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:BDBM50487775 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50487775 Open - 10.1007/s00044-010-9428-9
PubChem CID76319208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057680/BDB057680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057680/BDB057680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057680/BDB057680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057680/BDB057680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057680/BDB057680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50487775 EC50 106 nM Moderate DOI: 10.1007/s00044-010-9428-9 1