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BDBM50540564

E3L059941
Internal ID: BDB059941
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059941/BDB059941.sdf
Basic Properties
Compound ID
E3L059941
Internal ID
BDB059941
Molecular formula
C31H30N2O4
Molecular weight
494.591000
Exact mass
494.220557
XLogP
6.3565
TPSA
76.6600
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 12300.00000000 nM
1 activity record(s) imported
InChIKey
BMLOPJYGLSCLGH-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CCOc2ccc(NC(=O)c3ccccc3)cc2)cc1)C(=O)Nc1ccccc1
Aliases
BDBM50540564 (preferred) N-[4-[2-[4-(1-anilino-2-methyl-1-oxopropan-2-yl)oxyphenyl]ethoxy]phenyl]benzamide (source_name) BDBM50540564 (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:BDBM50540564 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540564 Open - 10.1021/acsmedchemlett.9b00666 PMID: 32435362
PubChem CID156020214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCOc2ccc(NC(=O)c3ccccc3)cc2)cc1)C(=O)Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059941/BDB059941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059941/BDB059941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059941/BDB059941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059941/BDB059941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059941/BDB059941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50540564 IC50 12300 nM Low DOI: 10.1021/acsmedchemlett.9b00666
PMID: 32435362 		1