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BDBM50349830

E3L053559

Internal ID: BDB053559

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB053559/BDB053559.sdf

Basic Properties

Compound ID

E3L053559

Internal ID

BDB053559

Molecular formula

C30H31NO5

Molecular weight

485.580000

Exact mass

485.220223

XLogP

5.7145

TPSA

83.9100

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

EC50 unknown 1700.00000000 nM
4 activity record(s) imported

InChIKey

ZPSPDBLGNWMFEX-QFIPXVFZSA-N

SMILES

CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@H](CC)C(=O)O)cc1

Aliases

BDBM50349830 (preferred) (2S)-2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-propoxyphenyl]ethyl]phenyl]methyl]butanoic acid (source_name) BDBM50349830 (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:BDBM50349830	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50349830	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50349830	Open	-	10.1016/j.bmc.2011.03.065 PMID: 21514830
PubChem	CID56659334	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@H](CC)C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053559/BDB053559.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053559/BDB053559.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053559/BDB053559.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053559/BDB053559.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053559/BDB053559.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50349830	EC50	1700 nM	Low	DOI: 10.1016/j.bmc.2011.03.065 PMID: 21514830	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50349830	EC50	5200 nM	Low	DOI: 10.1016/j.bmc.2011.03.065 PMID: 21514830	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50349830	EC50	6900 nM	Low	DOI: 10.1016/j.bmc.2011.03.065 PMID: 21514830	1