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BDBM50314834

E3L052198

Internal ID: BDB052198

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB052198/BDB052198.sdf

Basic Properties

Compound ID

E3L052198

Internal ID

BDB052198

Molecular formula

C24H25ClN2O6

Molecular weight

472.925000

Exact mass

472.140114

XLogP

5.3156

TPSA

102.1000

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

33 / 3

Activity summary

EC50 unknown 6.00000000 nM
4 activity record(s) imported

InChIKey

GAVIDKXVNZRKJH-UHFFFAOYSA-N

SMILES

CCCOC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1

Aliases

BDBM50314834 (preferred) 2-((3-((2-(4-Chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(propoxycarbonyl)amino)acetic acid (source_name) BDBM50314834 (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:BDBM50314834	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50314834	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50314834	Open	-	10.1021/jm9016812 PMID: 20218621
PubChem	CID46196687	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCOC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052198/BDB052198.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052198/BDB052198.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052198/BDB052198.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052198/BDB052198.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052198/BDB052198.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50314834	IC50	336 nM	Moderate	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50314834	EC50	6 nM	Very high	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50314834	IC50	10310 nM	Low	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50314834	EC50	1257 nM	Low	DOI: 10.1021/jm9016812 PMID: 20218621	1