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BDBM50517205

E3L058819
Internal ID: BDB058819
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058819/BDB058819.sdf
Basic Properties
Compound ID
E3L058819
Internal ID
BDB058819
Molecular formula
C29H26FNO5
Molecular weight
487.527000
Exact mass
487.179501
XLogP
6.0384
TPSA
82.7000
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 6100.00000000 nM
1 activity record(s) imported
InChIKey
WGPHJMASTKJONS-XQNSMLJCSA-N
SMILES
CCC/C(=C\c1cc(OCc2ccc3c(ccc[n+]3[O-])c2)ccc1OCc1ccc(F)cc1)C(=O)O
Aliases
BDBM50517205 (preferred) (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[(1-oxidoquinolin-1-ium-6-yl)methoxy]phenyl]methylidene]pentanoic acid (source_name) BDBM50517205 (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:BDBM50517205 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517205 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155519632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC/C(=C\c1cc(OCc2ccc3c(ccc[n+]3[O-])c2)ccc1OCc1ccc(F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058819/BDB058819.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058819/BDB058819.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058819/BDB058819.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058819/BDB058819.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058819/BDB058819.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517205 IC50 6100 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1