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BDBM50372105

E3L054317

Internal ID: BDB054317

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB054317/BDB054317.sdf

Basic Properties

Compound ID

E3L054317

Internal ID

BDB054317

Molecular formula

C30H28N2O6

Molecular weight

512.562000

Exact mass

512.194737

XLogP

4.9388

TPSA

102.1000

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

EC50 unknown 20.00000000 nM
4 activity record(s) imported

InChIKey

WTRWFOXPPRLKFP-BDYUSTAISA-N

SMILES

COc1ccc(N2C(=O)[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@H]2C(=O)O)cc1

Aliases

BDBM50372105 (preferred) (2S,3S)-1-(4-methoxyphenyl)-3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylic acid (source_name) BDBM50372105 (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:BDBM50372105	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50372105	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50372105	Open	-	10.1016/j.bmcl.2008.01.126 PMID: 18291645
PubChem	CID9983904	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(N2C(=O)[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@H]2C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054317/BDB054317.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054317/BDB054317.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054317/BDB054317.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054317/BDB054317.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054317/BDB054317.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50372105	IC50	730 nM	Moderate	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50372105	EC50	150 nM	Moderate	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50372105	IC50	40 nM	High	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50372105	EC50	20 nM	High	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1