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BDBM50062719

E3L045146
Internal ID: BDB045146
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045146/BDB045146.sdf
Basic Properties
Compound ID
E3L045146
Internal ID
BDB045146
Molecular formula
C27H25F3O4
Molecular weight
470.487000
Exact mass
470.170494
XLogP
7.7349
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 720.00000000 nM
1 activity record(s) imported
InChIKey
AJNMKFBCNJHDHG-CAPFRKAQSA-N
SMILES
CCCC/C(=C\c1cc(Oc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
Aliases
BDBM50062719 (preferred) (2E)-2-[[5-phenoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (source_name) BDBM50062719 (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:BDBM50062719 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50062719 Open - 10.1016/j.bmcl.2014.12.073 PMID: 25575659
PubChem CID118726937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC/C(=C\c1cc(Oc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045146/BDB045146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045146/BDB045146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045146/BDB045146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045146/BDB045146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045146/BDB045146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50062719 EC50 720 nM Moderate DOI: 10.1016/j.bmcl.2014.12.073
PMID: 25575659 		1