E3Docker 2.0

BDBM50383925

E3L054672

Internal ID: BDB054672

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB054672/BDB054672.sdf

Basic Properties

Compound ID

E3L054672

Internal ID

BDB054672

Molecular formula

C25H6F3O2

Molecular weight

395.315000

Exact mass

395.031989

XLogP

5.3674

TPSA

39.8000

HBA / HBD

0 / 0

Rotatable bonds

Heavy atoms / rings

30 / 2

Activity summary

IC50 unknown 530.00000000 nM
4 activity record(s) imported

InChIKey

SEXHFOKIBHWUMR-UHFFFAOYSA-N

SMILES

[C]C([C])=[C][C][C]/C([C])=[C]/[C]c1c([O])cc(/[C]=[C]/c2cccc(C(F)(F)F)c2)cc1[O]

Aliases

BDBM50383925 (preferred) BDBM50383925 (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:BDBM50383925	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50383925	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50383925	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]/c2cccc(C(F)(F)F)c2)cc1[O]	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054672/BDB054672.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054672/BDB054672.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054672/BDB054672.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054672/BDB054672.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054672/BDB054672.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50383925	IC50	1210 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50383925	EC50	4000 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50383925	IC50	530 nM	Moderate	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50383925	EC50	5000 nM	Low	DOI: 10.1016/j.bmcl.2012.04.062 PMID: 22579420	1