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BDBM50346495

E3L053325
Internal ID: BDB053325
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053325/BDB053325.sdf
Basic Properties
Compound ID
E3L053325
Internal ID
BDB053325
Molecular formula
C29H33FO5
Molecular weight
480.576000
Exact mass
480.231202
XLogP
7.0717
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
13
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 1087.00000000 nM
1 activity record(s) imported
InChIKey
CUGANKZNPVCXMD-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(CC(C)(C)C(=O)O)cc1
Aliases
BDBM50346495 (preferred) 3-(4-(3-(4-(4-Fluorophenoxy)-2-propylphenoxy)propoxy)phenyl)-2,2-dimethylpropanoic acid (source_name) BDBM50346495 (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:BDBM50346495 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346495 Open - 10.1016/j.ejmech.2011.03.040 PMID: 21482446
PubChem CID54586152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(CC(C)(C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053325/BDB053325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053325/BDB053325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053325/BDB053325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053325/BDB053325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053325/BDB053325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50346495 IC50 1087 nM Low DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1