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BDBM50148442

E3L046714
Internal ID: BDB046714
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046714/BDB046714.sdf
Basic Properties
Compound ID
E3L046714
Internal ID
BDB046714
Molecular formula
C23H26O6
Molecular weight
398.455000
Exact mass
398.172939
XLogP
3.4395
TPSA
82.0600
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 690.00000000 nM
1 activity record(s) imported
InChIKey
ZDDCTQTVSMCBOM-UHFFFAOYSA-N
SMILES
COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)O
Aliases
BDBM50148442 (preferred) 2-(Methoxycarbonyl)-3-[4-[2-(5,6,7,8-tetrahydro-2-naphthoxy)ethoxy]phenyl]propionic acid (source_name) BDBM50148442 (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:BDBM50148442 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148442 Open - 10.1016/j.bmcl.2004.04.053 PMID: 15177462
PubChem CID10408561 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046714/BDB046714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046714/BDB046714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046714/BDB046714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046714/BDB046714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046714/BDB046714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148442 EC50 690 nM Moderate DOI: 10.1016/j.bmcl.2004.04.053
PMID: 15177462 		1