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BDBM50314828

E3L052192

Internal ID: BDB052192

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB052192/BDB052192.sdf

Basic Properties

Compound ID

E3L052192

Internal ID

BDB052192

Molecular formula

C32H33N3O7

Molecular weight

571.630000

Exact mass

571.231850

XLogP

5.4596

TPSA

114.5700

HBA / HBD

8 / 1

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

EC50 unknown 108.00000000 nM
4 activity record(s) imported

InChIKey

YOQQPFKATOJNLP-UHFFFAOYSA-N

SMILES

Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(N5CCOCC5)cc4)oc3C)c2)cc1

Aliases

BDBM50314828 (preferred) 2-[[3-[[5-Methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid (source_name) BDBM50314828 (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:BDBM50314828	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50314828	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50314828	Open	-	10.1021/jm9016812 PMID: 20218621
PubChem	CID46198219	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(N5CCOCC5)cc4)oc3C)c2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052192/BDB052192.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052192/BDB052192.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052192/BDB052192.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052192/BDB052192.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052192/BDB052192.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50314828	IC50	1725 nM	Low	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50314828	EC50	108 nM	Moderate	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50314828	IC50	1194 nM	Low	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50314828	EC50	417 nM	Moderate	DOI: 10.1021/jm9016812 PMID: 20218621	1