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BDBM50346506

E3L053327
Internal ID: BDB053327
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053327/BDB053327.sdf
Basic Properties
Compound ID
E3L053327
Internal ID
BDB053327
Molecular formula
C19H21ClO4
Molecular weight
348.826000
Exact mass
348.112837
XLogP
4.5135
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 6440.00000000 nM
1 activity record(s) imported
InChIKey
BEBBFBSZPRQNMH-UHFFFAOYSA-N
SMILES
Cc1ccc(OCCCOc2ccc(CCC(=O)O)cc2)c(Cl)c1
Aliases
BDBM50346506 (preferred) 3-(4-(3-(2-Chloro-4-methylphenoxy)propoxy)phenyl)propanoic acid (source_name) BDBM50346506 (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:BDBM50346506 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346506 Open - 10.1016/j.ejmech.2011.03.040 PMID: 21482446
PubChem CID54585197 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCCCOc2ccc(CCC(=O)O)cc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053327/BDB053327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053327/BDB053327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053327/BDB053327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053327/BDB053327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053327/BDB053327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50346506 IC50 6440 nM Low DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1