E3Docker 2.0

BDBM50383931

E3L054678

Internal ID: BDB054678

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB054678/BDB054678.sdf

Basic Properties

Compound ID

E3L054678

Internal ID

BDB054678

Molecular formula

C22H5O3

Molecular weight

317.279000

Exact mass

317.023869

XLogP

3.9416

TPSA

52.9400

HBA / HBD

1 / 0

Rotatable bonds

Heavy atoms / rings

25 / 2

Activity summary

IC50 unknown 650.00000000 nM
4 activity record(s) imported

InChIKey

CTRVIDTVSVAHGF-UHFFFAOYSA-N

SMILES

[C]C([C])=[C][C][C]/C([C])=[C]/[C]c1c([O])cc(/[C]=[C]/c2ccoc2)cc1[O]

Aliases

BDBM50383931 (preferred) BDBM50383931 (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:BDBM50383931	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50383931	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50383931	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]/c2ccoc2)cc1[O]	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054678/BDB054678.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054678/BDB054678.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054678/BDB054678.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054678/BDB054678.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054678/BDB054678.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50383931	IC50	2030 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50383931	EC50	6000 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50383931	IC50	650 nM	Moderate	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50383931	EC50	5000 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1