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BDBM50517209

E3L058823
Internal ID: BDB058823
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058823/BDB058823.sdf
Basic Properties
Compound ID
E3L058823
Internal ID
BDB058823
Molecular formula
C32H29F4NO5
Molecular weight
583.578000
Exact mass
583.198186
XLogP
8.2175
TPSA
77.8800
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
DZAWNZMJGGTCFX-PXLXIMEGSA-N
SMILES
CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(F)cc1)C(=O)O
Aliases
BDBM50517209 (preferred) (2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid (source_name) BDBM50517209 (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:BDBM50517209 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517209 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155559112 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058823/BDB058823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058823/BDB058823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058823/BDB058823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058823/BDB058823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058823/BDB058823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517209 IC50 2300 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1