E3Docker 2.0

BDBM50132579

E3L046422

Internal ID: BDB046422

Activity data available Local docking-ready structure

Dock with P37231

Structure

/e3_file/ligand_db/generated/BDB046422/BDB046422.sdf

Basic Properties

Compound ID

E3L046422

Internal ID

BDB046422

Molecular formula

C27H40O3

Molecular weight

412.614000

Exact mass

412.297745

XLogP

7.4509

TPSA

46.5300

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

30 / 1

Activity summary

EC50 unknown 9.20000000 nM
1 activity record(s) imported

InChIKey

ZKCLTMKNJCSCFH-QWHMLTOOSA-N

SMILES

CCCCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C

Aliases

BDBM50132579 (preferred) (2E,4E,6Z)-7-(2-Butoxy-3,5-di-tert-butyl-phenyl)-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50132579 (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:BDBM50132579	medium ; target=Peroxisome proliferator-activated receptor gamma

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50132579	Open	-	10.1016/s0960-894x(03)00703-0 PMID: 12951091
PubChem	CID9866384	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046422/BDB046422.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046422/BDB046422.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046422/BDB046422.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046422/BDB046422.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046422/BDB046422.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50132579	EC50	9.2 nM	Very high	DOI: 10.1016/s0960-894x(03)00703-0 PMID: 12951091	1