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BDBM50169247

E3L047309

Internal ID: BDB047309

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB047309/BDB047309.sdf

Basic Properties

Compound ID

E3L047309

Internal ID

BDB047309

Molecular formula

C26H30F3NO5

Molecular weight

493.522000

Exact mass

493.207608

XLogP

6.3899

TPSA

81.6700

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

35 / 3

Activity summary

IC50 unknown 100.00000000 nM
4 activity record(s) imported

InChIKey

AQKZTRLPJFOUNN-QFIPXVFZSA-N

SMILES

CCCc1cc2c(oc(=O)n2CC(F)(F)F)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1

Aliases

BDBM50169247 (preferred) (S)-(4-Isopropyl-phenyl)-[2-oxo-5,7-dipropyl-3-(2,2,2-trifluoro-ethyl)-2,3-dihydro-benzooxazol-6-yloxy]-acetic acid (source_name) BDBM50169247 (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:BDBM50169247	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50169247	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50169247	Open	-	10.1021/jm0502135 PMID: 15974597
PubChem	CID11466042	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc2c(oc(=O)n2CC(F)(F)F)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047309/BDB047309.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047309/BDB047309.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047309/BDB047309.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047309/BDB047309.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047309/BDB047309.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50169247	IC50	100 nM	High	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50169247	EC50	310 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50169247	IC50	110 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50169247	EC50	140 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1