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BDBM50109162

E3L045927
Internal ID: BDB045927
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045927/BDB045927.sdf
Basic Properties
Compound ID
E3L045927
Internal ID
BDB045927
Molecular formula
C33H37N3O5
Molecular weight
555.675000
Exact mass
555.273321
XLogP
6.2264
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
EC50 unknown 1922.00000000 nM
1 activity record(s) imported
InChIKey
MXGAPSURGHJIRP-MUAVYFROSA-N
SMILES
CCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C[C@H](C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
Aliases
BDBM50109162 (preferred) N-[3-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-4-(hexanoylamino)benzamide (source_name) BDBM50109162 (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:BDBM50109162 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109162 Open - 10.1021/acs.jmedchem.5b00849 PMID: 26226490
PubChem CID122184721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C[C@H](C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045927/BDB045927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045927/BDB045927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045927/BDB045927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045927/BDB045927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045927/BDB045927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109162 EC50 1922 nM Low DOI: 10.1021/acs.jmedchem.5b00849
PMID: 26226490 		1