E3Docker 2.0

BDBM50383923

E3L054670

Internal ID: BDB054670

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB054670/BDB054670.sdf

Basic Properties

Compound ID

E3L054670

Internal ID

BDB054670

Molecular formula

C25H6O3

Molecular weight

354.320000

Exact mass

354.031694

XLogP

4.2730

TPSA

49.0300

HBA / HBD

1 / 0

Rotatable bonds

Heavy atoms / rings

28 / 2

Activity summary

IC50 unknown 630.00000000 nM
4 activity record(s) imported

InChIKey

CXCXKYRBJXDXMK-UHFFFAOYSA-N

SMILES

[C]Oc1ccc(/[C]=[C]/c2cc([O])c([C]/[C]=C(\[C])[C][C][C]=C([C])[C])c([O])c2)cc1

Aliases

BDBM50383923 (preferred) BDBM50383923 (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:BDBM50383923	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50383923	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50383923	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]Oc1ccc(/[C]=[C]/c2cc([O])c([C]/[C]=C(\[C])[C][C][C]=C([C])[C])c([O])c2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054670/BDB054670.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054670/BDB054670.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054670/BDB054670.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054670/BDB054670.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054670/BDB054670.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50383923	IC50	2500 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50383923	EC50	19000 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50383923	IC50	630 nM	Moderate	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50383923	EC50	14000 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1