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BDBM50169236

E3L047298

Internal ID: BDB047298

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB047298/BDB047298.sdf

Basic Properties

Compound ID

E3L047298

Internal ID

BDB047298

Molecular formula

C22H25NO5

Molecular weight

383.444000

Exact mass

383.173273

XLogP

4.2412

TPSA

81.6700

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

28 / 3

Activity summary

EC50 unknown 390.00000000 nM
4 activity record(s) imported

InChIKey

LODDUXNJHHRABT-IBGZPJMESA-N

SMILES

CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccccc1

Aliases

BDBM50169236 (preferred) (S)-(2-Methyl-3-oxo-5,7-dipropyl-2,3-dihydro-benzo[d]isoxazol-6-yloxy)-phenyl-acetic acid (source_name) BDBM50169236 (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:BDBM50169236	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50169236	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50169236	Open	-	10.1021/jm0502135 PMID: 15974597
PubChem	CID11234452	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047298/BDB047298.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047298/BDB047298.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047298/BDB047298.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047298/BDB047298.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047298/BDB047298.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50169236	IC50	850 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50169236	EC50	670 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50169236	IC50	3800 nM	Low	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50169236	EC50	390 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1