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BDBM50109163

E3L045928
Internal ID: BDB045928
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045928/BDB045928.sdf
Basic Properties
Compound ID
E3L045928
Internal ID
BDB045928
Molecular formula
C39H41N3O5
Molecular weight
631.773000
Exact mass
631.304621
XLogP
7.1863
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
47 / 5
Activity summary
EC50 unknown 966.00000000 nM
1 activity record(s) imported
InChIKey
HVYFWWFTKGRBIY-UVMFRMCBSA-N
SMILES
C[C@@H](Cc1cccc(NC(=O)c2ccc(NC(=O)Cc3ccc(C(C)(C)C)cc3)cc2)c1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
Aliases
BDBM50109163 (preferred) N-[3-[(2S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-4-[[2-(4-tert-butylphenyl)acetyl]amino]benzamide (source_name) BDBM50109163 (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:BDBM50109163 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109163 Open - 10.1021/acs.jmedchem.5b00849 PMID: 26226490
PubChem CID122184720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Cc1cccc(NC(=O)c2ccc(NC(=O)Cc3ccc(C(C)(C)C)cc3)cc2)c1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045928/BDB045928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045928/BDB045928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045928/BDB045928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045928/BDB045928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045928/BDB045928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109163 EC50 966 nM Moderate DOI: 10.1021/acs.jmedchem.5b00849
PMID: 26226490 		1