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BDBM50472006

E3L057527
Internal ID: BDB057527
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057527/BDB057527.sdf
Basic Properties
Compound ID
E3L057527
Internal ID
BDB057527
Molecular formula
C32H29NO6
Molecular weight
523.585000
Exact mass
523.199488
XLogP
5.6858
TPSA
101.9300
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
39 / 4
Activity summary
Ki unknown 234.00000000 nM
1 activity record(s) imported
InChIKey
SNFQZLBQSNZLEA-PMERELPUSA-N
SMILES
CC(=O)c1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
Aliases
BDBM50472006 (preferred) (2S)-3-[4-[2-(4-acetylphenoxy)ethoxy]phenyl]-2-(2-benzoylanilino)propanoic acid (source_name) BDBM50472006 (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:BDBM50472006 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472006 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID10649715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057527/BDB057527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057527/BDB057527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057527/BDB057527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057527/BDB057527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057527/BDB057527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472006 Ki 234 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1