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BDBM50109200

E3L045935
Internal ID: BDB045935
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045935/BDB045935.sdf
Basic Properties
Compound ID
E3L045935
Internal ID
BDB045935
Molecular formula
C30H33N3O4
Molecular weight
499.611000
Exact mass
499.247107
XLogP
5.4224
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 821.00000000 nM
2 activity record(s) imported
InChIKey
MZEDRPVZWIJFGP-HHHXNRCGSA-N
SMILES
CCCCCNC(=O)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
Aliases
BDBM50109200 (preferred) 3-[[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-[4-(pentylcarbamoyl)phenyl]benzamide (source_name) BDBM50109200 (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:BDBM50109200 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50109200 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109200 Open - 10.1021/acs.jmedchem.5b00849 PMID: 26226490
PubChem CID86582930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCNC(=O)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045935/BDB045935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045935/BDB045935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045935/BDB045935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045935/BDB045935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045935/BDB045935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109200 EC50 821 nM Moderate DOI: 10.1021/acs.jmedchem.5b00849
PMID: 26226490 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109200 EC50 1622 nM Low DOI: 10.1021/acs.jmedchem.5b00849
PMID: 26226490 		1