E3Docker 2.0

< Back to small molecule database

BDBM50372107

E3L054319

Internal ID: BDB054319

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB054319/BDB054319.sdf

Basic Properties

Compound ID

E3L054319

Internal ID

BDB054319

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 70.00000000 nM
4 activity record(s) imported

InChIKey

DKIUFVFEAUCDLY-BDYUSTAISA-N

SMILES

COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)O)cc1

Aliases

BDBM50372107 (preferred) (2s,3s)-1-(4-Methoxyphenyl)-3-(3-(2-(5-Methyl-2-Phenyloxazol-4-Yl)ethoxy)benzyl)-4-Oxoazetidine-2-Carboxylic Acid (source_name) BDBM50372107 (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:BDBM50372107	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50372107	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50372107	Open	-	10.1016/j.bmcl.2008.01.126 PMID: 18291645
PubChem	CID10391684	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054319/BDB054319.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054319/BDB054319.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054319/BDB054319.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054319/BDB054319.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054319/BDB054319.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50372107	IC50	360 nM	Moderate	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50372107	EC50	70 nM	High	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50372107	IC50	100 nM	High	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50372107	EC50	90 nM	High	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1