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BDBM50278029

E3L050820

Internal ID: BDB050820

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB050820/BDB050820.sdf

Basic Properties

Compound ID

E3L050820

Internal ID

BDB050820

Molecular formula

C33H28F3NO5

Molecular weight

575.583000

Exact mass

575.191958

XLogP

7.6663

TPSA

81.7900

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

IC50 unknown 8.00000000 nM
4 activity record(s) imported

InChIKey

MMTVCYJDBFLUQP-PMERELPUSA-N

SMILES

Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)c2ccccc12

Aliases

BDBM50278029 (preferred) (S)-3-(4-(2-(2-(biphenyl-4-yl)-5-methyloxazol-4-yl)ethoxy)naphthalen-1-yl)-2-(2,2,2-trifluoroethoxy)propanoic acid (source_name) BDBM50278029 (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:BDBM50278029	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50278029	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50278029	Open	-	10.1016/j.bmcl.2009.03.036 PMID: 19349176
PubChem	CID44591805	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)c2ccccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050820/BDB050820.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050820/BDB050820.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050820/BDB050820.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050820/BDB050820.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050820/BDB050820.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50278029	IC50	429 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50278029	EC50	987 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50278029	IC50	8 nM	Very high	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50278029	EC50	38 nM	High	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1