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BDBM50491031

E3L057698
Internal ID: BDB057698
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057698/BDB057698.sdf
Basic Properties
Compound ID
E3L057698
Internal ID
BDB057698
Molecular formula
C31H31NO4S
Molecular weight
513.659000
Exact mass
513.197379
XLogP
6.6199
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
CUZASPYQOLPJNO-AREMUKBSSA-N
SMILES
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cccs2)cc1
Aliases
BDBM50491031 (preferred) (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid (source_name) BDBM50491031 (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:BDBM50491031 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50491031 Open - 10.1016/j.bmc.2013.02.003 PMID: 23490155
PubChem CID56929501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cccs2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057698/BDB057698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057698/BDB057698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057698/BDB057698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057698/BDB057698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057698/BDB057698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50491031 EC50 65 nM High DOI: 10.1016/j.bmc.2013.02.003
PMID: 23490155 		1