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BDBM50349833

E3L053562

Internal ID: BDB053562

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB053562/BDB053562.sdf

Basic Properties

Compound ID

E3L053562

Internal ID

BDB053562

Molecular formula

C28H27NO5

Molecular weight

457.526000

Exact mass

457.188923

XLogP

4.9343

TPSA

83.9100

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

EC50 unknown 3400.00000000 nM
4 activity record(s) imported

InChIKey

CYBICBBHMXTCRI-HXUWFJFHSA-N

SMILES

CC[C@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O

Aliases

BDBM50349833 (preferred) (2R)-2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-methoxyphenyl]ethyl]phenyl]methyl]butanoic acid (source_name) BDBM50349833 (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:BDBM50349833	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50349833	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50349833	Open	-	10.1016/j.bmc.2011.03.065 PMID: 21514830
PubChem	CID56676516	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053562/BDB053562.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053562/BDB053562.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053562/BDB053562.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053562/BDB053562.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053562/BDB053562.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50349833	EC50	3400 nM	Low	DOI: 10.1016/j.bmc.2011.03.065 PMID: 21514830	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50349833	EC50	4500 nM	Low	DOI: 10.1016/j.bmc.2011.03.065 PMID: 21514830	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50349833	EC50	8500 nM	Low	DOI: 10.1016/j.bmc.2011.03.065 PMID: 21514830	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50349833	EC50	12000 nM	Low	DOI: 10.1016/j.bmc.2011.03.065 PMID: 21514830	1