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BDBM50540565

E3L059942
Internal ID: BDB059942
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059942/BDB059942.sdf
Basic Properties
Compound ID
E3L059942
Internal ID
BDB059942
Molecular formula
C32H32N2O4
Molecular weight
508.618000
Exact mass
508.236208
XLogP
6.0342
TPSA
76.6600
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 12100.00000000 nM
1 activity record(s) imported
InChIKey
IGJNCCKFSZDAHR-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CCOc2ccc(NC(=O)c3ccccc3)cc2)cc1)C(=O)NCc1ccccc1
Aliases
BDBM50540565 (preferred) N-[4-[2-[4-[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethoxy]phenyl]benzamide (source_name) BDBM50540565 (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:BDBM50540565 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540565 Open - 10.1021/acsmedchemlett.9b00666 PMID: 32435362
PubChem CID156016078 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)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059942/BDB059942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059942/BDB059942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059942/BDB059942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059942/BDB059942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059942/BDB059942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50540565 IC50 12100 nM Low DOI: 10.1021/acsmedchemlett.9b00666
PMID: 32435362 		1