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BDBM50004755

E3L043253

Internal ID: BDB043253

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB043253/BDB043253.sdf

Basic Properties

Compound ID

E3L043253

Internal ID

BDB043253

Molecular formula

C27H31NO5

Molecular weight

449.547000

Exact mass

449.220223

XLogP

5.7269

TPSA

81.7900

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

EC50 unknown 1.00000000 nM
6 activity record(s) imported

InChIKey

WOYYRNVJEJJKGA-VWLOTQADSA-N

SMILES

Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1

Aliases

BDBM50004755 (preferred) (2S)-3-[4-[2-(2-cyclohexyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid (source_name) BDBM50004755 (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:BDBM50004755	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50004755	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50004755	Open	-	10.1007/s00044-012-0003-4; 10.1007/s00044-011-9818-7
PubChem	CID76319009	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043253/BDB043253.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043253/BDB043253.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043253/BDB043253.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043253/BDB043253.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043253/BDB043253.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50004755	EC50	1 nM	Very high	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50004755	EC50	1 nM	Very high	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50004755	EC50	1 nM	Very high	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50004755	EC50	1 nM	Very high	DOI: 10.1007/s00044-011-9818-7	1