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BDBM50517198

E3L058812
Internal ID: BDB058812
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058812/BDB058812.sdf
Basic Properties
Compound ID
E3L058812
Internal ID
BDB058812
Molecular formula
C29H23F4NO5
Molecular weight
541.497000
Exact mass
541.151236
XLogP
7.0472
TPSA
77.8800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 9400.00000000 nM
1 activity record(s) imported
InChIKey
HECBAXPEZRJUPQ-GZTJUZNOSA-N
SMILES
COc1cc(C(F)(F)F)nc2ccc(COc3ccc(OCc4ccc(F)cc4)c(/C=C(\C)C(=O)O)c3)cc12
Aliases
BDBM50517198 (preferred) (E)-3-[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]-2-methylprop-2-enoic acid (source_name) BDBM50517198 (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:BDBM50517198 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517198 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155557708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(F)(F)F)nc2ccc(COc3ccc(OCc4ccc(F)cc4)c(/C=C(\C)C(=O)O)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058812/BDB058812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058812/BDB058812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058812/BDB058812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058812/BDB058812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058812/BDB058812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517198 IC50 9400 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1