E3Docker 2.0

BDBM50383926

E3L054673

Internal ID: BDB054673

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB054673/BDB054673.sdf

Basic Properties

Compound ID

E3L054673

Internal ID

BDB054673

Molecular formula

C25H6NO2

Molecular weight

352.328000

Exact mass

352.039853

XLogP

4.2203

TPSA

63.5900

HBA / HBD

1 / 0

Rotatable bonds

Heavy atoms / rings

28 / 2

Activity summary

IC50 unknown 1200.00000000 nM
3 activity record(s) imported

InChIKey

OEVKCVUHFLFPJI-UHFFFAOYSA-N

SMILES

[C]C([C])=[C][C][C]/C([C])=[C]/[C]c1c([O])cc(/[C]=[C]/c2ccc(C#N)cc2)cc1[O]

Aliases

BDBM50383926 (preferred) BDBM50383926 (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:BDBM50383926	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50383926	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50383926	Open	-	10.1016/j.bmcl.2012.04.062 PMID: 22579420

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[C]C([C])=[C][C][C]/C([C])=[C]/[C]c1c([O])cc(/[C]=[C]/c2ccc(C#N)cc2)cc1[O]	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054673/BDB054673.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054673/BDB054673.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054673/BDB054673.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054673/BDB054673.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054673/BDB054673.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50383926	IC50	3470 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50383926	EC50	20000 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50383926	IC50	1200 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1