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BDBM50389161

E3L054847
Internal ID: BDB054847
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054847/BDB054847.sdf
Basic Properties
Compound ID
E3L054847
Internal ID
BDB054847
Molecular formula
C17H13BrN4O4
Molecular weight
417.219000
Exact mass
416.012017
XLogP
3.5167
TPSA
99.2900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 682.00000000 nM
4 activity record(s) imported
InChIKey
XFINVNBTHCDDNO-UHFFFAOYSA-N
SMILES
O=C(Nn1cc([N+](=O)[O-])cn1)c1cccc(COc2ccc(Br)cc2)c1
Aliases
BDBM50389161 (preferred) 3-((4-bromophenoxy)methyl)-N-(4-nitro-1H-pyrazol-1-yl)benzamide (source_name) BDBM50389161 (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:BDBM50389161 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50389161 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389161 Open - 10.1021/jm300068n PMID: 22582973
PubChem CID4388708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nn1cc([N+](=O)[O-])cn1)c1cccc(COc2ccc(Br)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054847/BDB054847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054847/BDB054847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054847/BDB054847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054847/BDB054847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054847/BDB054847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50389161 EC50 11400 nM Low DOI: 10.1021/jm300068n
PMID: 22582973 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389161 EC50 5450 nM Low DOI: 10.1021/jm300068n
PMID: 22582973 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389161 EC50 682 nM Moderate DOI: 10.1021/jm300068n
PMID: 22582973 		1