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BDBM50109262

E3L045936
Internal ID: BDB045936
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045936/BDB045936.sdf
Basic Properties
Compound ID
E3L045936
Internal ID
BDB045936
Molecular formula
C33H28F3N3O4
Molecular weight
587.598000
Exact mass
587.203191
XLogP
6.4512
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
EC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
TYIAGOIUAXCVPG-GDLZYMKVSA-N
SMILES
O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
Aliases
BDBM50109262 (preferred) N-(4-(4-Trifluoromethylbenzyl)carbamoylphenyl)-3-((4R)-2-oxo-4-benzyloxazolidine-3-yl)methylbenzamide (source_name) BDBM50109262 (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:BDBM50109262 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50109262 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109262 Open - 10.1021/acs.jmedchem.5b00849 PMID: 26226490
PubChem CID90469358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045936/BDB045936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045936/BDB045936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045936/BDB045936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045936/BDB045936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045936/BDB045936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109262 EC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.5b00849
PMID: 26226490 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109262 EC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.5b00849
PMID: 26226490 		1