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BDBM50148448

E3L046720
Internal ID: BDB046720
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046720/BDB046720.sdf
Basic Properties
Compound ID
E3L046720
Internal ID
BDB046720
Molecular formula
C26H32O6
Molecular weight
440.536000
Exact mass
440.219889
XLogP
4.8213
TPSA
93.0600
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 2050.00000000 nM
1 activity record(s) imported
InChIKey
MUKUCEZHDXXXQT-UHFFFAOYSA-N
SMILES
CC1(C)CCC(C)(C)c2cc(OCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)ccc21
Aliases
BDBM50148448 (preferred) 2-[4-[2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthoxy)ethoxy]benzyl]malonic acid (source_name) BDBM50148448 (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:BDBM50148448 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148448 Open - 10.1016/j.bmcl.2004.04.053 PMID: 15177462
PubChem CID18442897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CCC(C)(C)c2cc(OCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046720/BDB046720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046720/BDB046720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046720/BDB046720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046720/BDB046720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046720/BDB046720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148448 EC50 2050 nM Low DOI: 10.1016/j.bmcl.2004.04.053
PMID: 15177462 		1