E3Docker 2.0

BDBM50129729

E3L046260

Internal ID: BDB046260

Activity data available Local docking-ready structure

Dock with P37231

Structure

/e3_file/ligand_db/generated/BDB046260/BDB046260.sdf

Basic Properties

Compound ID

E3L046260

Internal ID

BDB046260

Molecular formula

C28H42O3

Molecular weight

426.641000

Exact mass

426.313395

XLogP

7.8410

TPSA

46.5300

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

31 / 1

Activity summary

EC50 unknown 19.00000000 nM
1 activity record(s) imported

InChIKey

JDQNUWQDRYZSEY-VKHHFPQQSA-N

SMILES

CCCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)CC)cc1C(C)(C)CC

Aliases

BDBM50129729 (preferred) 7-[3,5-Bis-(1,1-dimethyl-propyl)-2-propoxy-phenyl]-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50129729 (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:BDBM50129729	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50129729	Open	-	10.1021/jm020340q PMID: 12801232
PubChem	CID10938844	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)CC)cc1C(C)(C)CC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046260/BDB046260.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046260/BDB046260.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046260/BDB046260.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046260/BDB046260.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046260/BDB046260.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50129729	EC50	19 nM	High	DOI: 10.1021/jm020340q PMID: 12801232	1