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BDBM50622497

E3L063580
Internal ID: BDB063580
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063580/BDB063580.sdf
Basic Properties
Compound ID
E3L063580
Internal ID
BDB063580
Molecular formula
C21H17Br2F3N2O5
Molecular weight
594.178000
Exact mass
591.945631
XLogP
5.4412
TPSA
87.1500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 2.20000000 nM
2 activity record(s) imported
InChIKey
OFUSDBKUMIIORB-UHFFFAOYSA-N
SMILES
CC(C)(Oc1c(Br)cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc1Br)C(=O)O
Aliases
BDBM50622497 (preferred) 2-[2,6-Dibromo-4-[[2,5-dioxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50622497 (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:BDBM50622497 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622497 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622497 Open - 10.1021/acs.jmedchem.2c02123 PMID: 37243609
PubChem CID169748396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1c(Br)cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc1Br)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063580/BDB063580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063580/BDB063580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063580/BDB063580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063580/BDB063580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063580/BDB063580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50622497 EC50 2.2 nM Very high DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50622497 EC50 2786 nM Low DOI: 10.1021/acs.jmedchem.2c02123
PMID: 37243609 		1