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BDBM50249882

E3L049866

Internal ID: BDB049866

Activity data available Local docking-ready structure

Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB049866/BDB049866.sdf

Basic Properties

Compound ID

E3L049866

Internal ID

BDB049866

Molecular formula

C35H36F3N3O4

Molecular weight

619.684000

Exact mass

619.265791

XLogP

7.4615

TPSA

93.7900

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

45 / 4

Activity summary

IC50 unknown 240.00000000 nM
1 activity record(s) imported

InChIKey

GWOGKYGQZKGRED-LJAQVGFWSA-N

SMILES

CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N=C(C)CC(=O)c1ccc(C(F)(F)F)cc1

Aliases

BDBM50249882 (preferred) (S)-N-(3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)phenyl)-2-(4-oxo-4-(4-(trifluoromethyl)phenyl)but-2-en-2-ylamino)propyl)propionamide (source_name) BDBM50249882 (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:BDBM50249882	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50249882	Open	-	10.1021/jm9000665 PMID: 19379014
PubChem	CID91935764	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N=C(C)CC(=O)c1ccc(C(F)(F)F)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049866/BDB049866.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049866/BDB049866.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049866/BDB049866.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049866/BDB049866.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049866/BDB049866.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50249882	IC50	240 nM	Moderate	DOI: 10.1021/jm9000665 PMID: 19379014	1