< Back to small molecule database

BDBM50227151

E3L048923
Internal ID: BDB048923
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048923/BDB048923.sdf
Basic Properties
Compound ID
E3L048923
Internal ID
BDB048923
Molecular formula
C36H27F3N2O2
Molecular weight
576.618000
Exact mass
576.202463
XLogP
8.9038
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
EC50 unknown 84.00000000 nM
1 activity record(s) imported
InChIKey
FMNHPFYLVZKAJK-UHFFFAOYSA-N
SMILES
O=C(O)Cc1cccc2c(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
Aliases
BDBM50227151 (preferred) [5-({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]benzyl}amino)-1-naphthyl]acetic acid (source_name) BDBM50227151 (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:BDBM50227151 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50227151 Open - 10.1016/j.bmcl.2007.11.013 PMID: 18023179
PubChem CID24936142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1cccc2c(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048923/BDB048923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048923/BDB048923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048923/BDB048923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048923/BDB048923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048923/BDB048923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50227151 EC50 84 nM High DOI: 10.1016/j.bmcl.2007.11.013
PMID: 18023179 		1