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BDBM50194636

E3L048097
Internal ID: BDB048097
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048097/BDB048097.sdf
Basic Properties
Compound ID
E3L048097
Internal ID
BDB048097
Molecular formula
C29H32O5
Molecular weight
460.570000
Exact mass
460.224974
XLogP
6.0420
TPSA
72.8300
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 674.00000000 nM
2 activity record(s) imported
InChIKey
ONHBOWNRMGRYNP-NRFANRHFSA-N
SMILES
CCc1ccc(O[C@@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
Aliases
BDBM50194636 (preferred) (S)-3-{4-[3-(2-benzoyl-4-ethyl-phenoxy)-butoxy]2-methyl-phenyl}propionic acid (source_name) BDBM50194636 (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:BDBM50194636 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194636 Open - 10.1021/jm060617c PMID: 16970391
PubChem CID16085979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(O[C@@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048097/BDB048097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048097/BDB048097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048097/BDB048097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048097/BDB048097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048097/BDB048097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194636 IC50 1130 nM Low DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194636 EC50 674 nM Moderate DOI: 10.1021/jm060617c
PMID: 16970391 		1