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BDBM50039166

E3L044749
Internal ID: BDB044749
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044749/BDB044749.sdf
Basic Properties
Compound ID
E3L044749
Internal ID
BDB044749
Molecular formula
C36H32F3NO5
Molecular weight
615.648000
Exact mass
615.223258
XLogP
7.7056
TPSA
84.8600
HBA / HBD
5 / 2
Rotatable bonds
14
Heavy atoms / rings
45 / 4
Activity summary
EC50 unknown 84.00000000 nM
1 activity record(s) imported
InChIKey
OKMUEACCCPINBF-QWYPLIDPSA-N
SMILES
C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
Aliases
BDBM50039166 (preferred) 2-[[(E)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenoxy]ethoxy]phenyl]propanoic acid (source_name) BDBM50039166 (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:BDBM50039166 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50039166 Open - 10.1016/j.ejmech.2014.10.083 PMID: 25462281
PubChem CID118721132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044749/BDB044749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044749/BDB044749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044749/BDB044749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044749/BDB044749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044749/BDB044749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50039166 EC50 84 nM High DOI: 10.1016/j.ejmech.2014.10.083
PMID: 25462281 		1