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BDBM50362963

E3L054057
Internal ID: BDB054057
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054057/BDB054057.sdf
Basic Properties
Compound ID
E3L054057
Internal ID
BDB054057
Molecular formula
C27H19F3N4O6
Molecular weight
552.465000
Exact mass
552.125669
XLogP
4.6951
TPSA
121.0800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 6633.00000000 nM
2 activity record(s) imported
InChIKey
MNOITKPTQNWKLG-AREMUKBSSA-N
SMILES
COc1ccc2c(-n3c(=O)n(Cc4ccccc4[C@@]4(C)OC(O)=NC4=O)c4cc(C(F)(F)F)ccc43)noc2c1
Aliases
BDBM50362963 (preferred) (5R)-5-[2-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methyl-1,3-oxazolidine-2,4-dione (source_name) BDBM50362963 (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:BDBM50362963 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50362963 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50362963 Open - 10.1021/jm201061j PMID: 22070604
PubChem CID56926186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(-n3c(=O)n(Cc4ccccc4[C@@]4(C)OC(O)=NC4=O)c4cc(C(F)(F)F)ccc43)noc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054057/BDB054057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054057/BDB054057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054057/BDB054057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054057/BDB054057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054057/BDB054057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50362963 IC50 >50000 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362963 IC50 6633 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1