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BDBM50028471

E3L044611
Internal ID: BDB044611
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB044611/BDB044611.sdf
Basic Properties
Compound ID
E3L044611
Internal ID
BDB044611
Molecular formula
C25H23BrN2O4
Molecular weight
495.373000
Exact mass
494.084119
XLogP
5.9494
TPSA
95.5000
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 4100.00000000 nM
2 activity record(s) imported
InChIKey
SVYUAFUWPNVZBK-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)c(C(=O)O)c2)cc1
Aliases
BDBM50028471 (preferred) 2-Bromo-5-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid (source_name) BDBM50028471 (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:BDBM50028471 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50028471 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028471 Open - 10.1016/j.bmc.2014.12.013 PMID: 25583100
PubChem CID118714632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)c(C(=O)O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044611/BDB044611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044611/BDB044611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044611/BDB044611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044611/BDB044611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044611/BDB044611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50028471 EC50 4100 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50028471 EC50 6300 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1