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BDBM50277469

E3L050778

Internal ID: BDB050778

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB050778/BDB050778.sdf

Basic Properties

Compound ID

E3L050778

Internal ID

BDB050778

Molecular formula

C29H28N2O5

Molecular weight

484.552000

Exact mass

484.199822

XLogP

5.5819

TPSA

101.6600

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

IC50 unknown 1.00000000 nM
4 activity record(s) imported

InChIKey

JTBVPIHWMWILJU-MHZLTWQESA-N

SMILES

CC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O

Aliases

BDBM50277469 (preferred) 2-(S)-2-(2-benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid (source_name) BDBM50277469 (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:BDBM50277469	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50277469	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50277469	Open	-	10.1016/j.bmcl.2009.03.036 PMID: 19349176
PubChem	CID44591474	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050778/BDB050778.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050778/BDB050778.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050778/BDB050778.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050778/BDB050778.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050778/BDB050778.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50277469	IC50	633 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50277469	EC50	284 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50277469	IC50	1 nM	Very high	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50277469	EC50	5 nM	Very high	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1