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BDBM50124389

E3L046178

Internal ID: BDB046178

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046178/BDB046178.sdf

Basic Properties

Compound ID

E3L046178

Internal ID

BDB046178

Molecular formula

C31H35NO5

Molecular weight

501.623000

Exact mass

501.251523

XLogP

7.3386

TPSA

81.7900

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

EC50 unknown 4.00000000 nM
8 activity record(s) imported

InChIKey

NNRIYLOVZFGUOR-UHFFFAOYSA-N

SMILES

CCCc1c(OCCCCOc2ccc(CC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12

Aliases

BDBM50124389 (preferred) 2,2-Dimethyl-3-{4-[4-(3-phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-propionic acid (source_name) BDBM50124389 (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:BDBM50124389	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50124389	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50124389	Open	-	10.1016/s0960-894x(02)01029-6; 10.1021/jm030631e PMID: 12617924; 15293980
PubChem	CID44383828	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1c(OCCCCOc2ccc(CC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046178/BDB046178.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046178/BDB046178.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046178/BDB046178.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046178/BDB046178.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046178/BDB046178.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50124389	EC50	4 nM	Very high	DOI: 10.1016/s0960-894x(02)01029-6 PMID: 12617924	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50124389	EC50	4 nM	Very high	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50124389	Ki	13 nM	High	DOI: 10.1016/s0960-894x(02)01029-6 PMID: 12617924	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50124389	Ki	10 nM	Very high	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50124389	EC50	20 nM	High	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50124389	EC50	20 nM	High	DOI: 10.1016/s0960-894x(02)01029-6 PMID: 12617924	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50124389	Ki	20 nM	High	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50124389	Ki	20 nM	High	DOI: 10.1016/s0960-894x(02)01029-6 PMID: 12617924	1