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BDBM50106294

E3L045871
Internal ID: BDB045871
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045871/BDB045871.sdf
Basic Properties
Compound ID
E3L045871
Internal ID
BDB045871
Molecular formula
C22H16F4N2O3
Molecular weight
432.373000
Exact mass
432.109705
XLogP
4.9735
TPSA
72.1900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 5600.00000000 nM
1 activity record(s) imported
InChIKey
PXZVETSQGNIYAQ-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(-c2nc(C(=O)c3ccccc3C(F)(F)F)n3c2CCCC3)c(F)c1
Aliases
BDBM50106294 (preferred) 3-Fluoro-4-[3-[2-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]benzoic acid (source_name) BDBM50106294 (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:BDBM50106294 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106294 Open - 10.1016/j.bmcl.2015.05.055 PMID: 26048793
PubChem CID122182700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(-c2nc(C(=O)c3ccccc3C(F)(F)F)n3c2CCCC3)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045871/BDB045871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045871/BDB045871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045871/BDB045871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045871/BDB045871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045871/BDB045871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106294 IC50 5600 nM Low DOI: 10.1016/j.bmcl.2015.05.055
PMID: 26048793 		1