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BDBM50487760

E3L057665
Internal ID: BDB057665
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057665/BDB057665.sdf
Basic Properties
Compound ID
E3L057665
Internal ID
BDB057665
Molecular formula
C27H27NO6S
Molecular weight
493.581000
Exact mass
493.155909
XLogP
6.0090
TPSA
94.0900
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
CBZFDXUHVIJIMV-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
Aliases
BDBM50487760 (preferred) 5-[4-[3-[4-(4-Hydroxyphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50487760 (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:BDBM50487760 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50487760 Open - 10.1007/s00044-010-9428-9
PubChem CID76333688 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057665/BDB057665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057665/BDB057665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057665/BDB057665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057665/BDB057665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057665/BDB057665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50487760 EC50 23 nM High DOI: 10.1007/s00044-010-9428-9 1