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BDBM50540567

E3L059944
Internal ID: BDB059944
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059944/BDB059944.sdf
Basic Properties
Compound ID
E3L059944
Internal ID
BDB059944
Molecular formula
C25H27N3O4
Molecular weight
433.508000
Exact mass
433.200156
XLogP
4.5948
TPSA
102.6800
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 3320.00000000 nM
1 activity record(s) imported
InChIKey
VJLOACVLEMHBTM-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)C(N)=O
Aliases
BDBM50540567 (preferred) 2-Methyl-2-[4-[2-[4-(phenylcarbamoylamino)phenoxy]ethyl]phenoxy]propanamide (source_name) BDBM50540567 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50540567 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540567 Open - 10.1021/acsmedchemlett.9b00666 PMID: 32435362
PubChem CID156020378 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059944/BDB059944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059944/BDB059944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059944/BDB059944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059944/BDB059944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059944/BDB059944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50540567 IC50 3320 nM Low DOI: 10.1021/acsmedchemlett.9b00666
PMID: 32435362 		1