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BDBM50148105

E3L046705

Internal ID: BDB046705

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046705/BDB046705.sdf

Basic Properties

Compound ID

E3L046705

Internal ID

BDB046705

Molecular formula

C31H36O7

Molecular weight

520.622000

Exact mass

520.246103

XLogP

6.8463

TPSA

83.4500

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 630.00000000 nM
4 activity record(s) imported

InChIKey

MBRSLMALLOBAEB-UHFFFAOYSA-N

SMILES

CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2

Aliases

BDBM50148105 (preferred) 2-Ethyl-7-{3-[4-(4-methoxy-phenoxy)-2-propyl-phenoxy]-propoxy}-chroman-2-carboxylic acid (source_name) BDBM50148105 (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:BDBM50148105	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50148105	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50148105	Open	-	10.1021/jm030621d PMID: 15163205
PubChem	CID10208214	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046705/BDB046705.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046705/BDB046705.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046705/BDB046705.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046705/BDB046705.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046705/BDB046705.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50148105	IC50	>15000 nM	Low	DOI: 10.1021/jm030621d PMID: 15163205	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50148105	EC50	4600 nM	Low	DOI: 10.1021/jm030621d PMID: 15163205	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50148105	IC50	630 nM	Moderate	DOI: 10.1021/jm030621d PMID: 15163205	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50148105	EC50	890 nM	Moderate	DOI: 10.1021/jm030621d PMID: 15163205	1