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BDBM50062718

E3L045145
Internal ID: BDB045145
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045145/BDB045145.sdf
Basic Properties
Compound ID
E3L045145
Internal ID
BDB045145
Molecular formula
C30H29F3O4
Molecular weight
510.552000
Exact mass
510.201794
XLogP
8.0348
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
12
Heavy atoms / rings
37 / 3
Activity summary
EC50 unknown 12900.00000000 nM
1 activity record(s) imported
InChIKey
DJWCOLZZSVTCLG-ALAPOLCNSA-N
SMILES
CCCC/C(=C\c1cc(OC/C=C/c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
Aliases
BDBM50062718 (preferred) (2E)-2-[[5-[(E)-3-phenylprop-2-enoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (source_name) BDBM50062718 (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:BDBM50062718 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50062718 Open - 10.1016/j.bmcl.2014.12.073 PMID: 25575659
PubChem CID118726939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC/C(=C\c1cc(OC/C=C/c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045145/BDB045145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045145/BDB045145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045145/BDB045145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045145/BDB045145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045145/BDB045145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50062718 EC50 12900 nM Low DOI: 10.1016/j.bmcl.2014.12.073
PMID: 25575659 		1