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BDBM50168568

E3L047278

Internal ID: BDB047278

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB047278/BDB047278.sdf

Basic Properties

Compound ID

E3L047278

Internal ID

BDB047278

Molecular formula

C28H33ClO5

Molecular weight

485.020000

Exact mass

484.201652

XLogP

6.7940

TPSA

64.9900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

34 / 5

Activity summary

EC50 unknown 420.00000000 nM
4 activity record(s) imported

InChIKey

LTESPEAYFMUEAV-HHHXNRCGSA-N

SMILES

C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC5(CC4)CC5)cc3Cl)cc2O1

Aliases

BDBM50168568 (preferred) (R)-7-[3-(2-Chloro-4-spiro[2.5]oct-6-yl-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid (source_name) BDBM50168568 (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:BDBM50168568	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50168568	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50168568	Open	-	10.1016/j.bmcl.2005.05.028 PMID: 15950464
PubChem	CID44388848	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC5(CC4)CC5)cc3Cl)cc2O1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047278/BDB047278.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047278/BDB047278.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047278/BDB047278.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047278/BDB047278.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047278/BDB047278.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50168568	IC50	1600 nM	Low	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50168568	EC50	420 nM	Moderate	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50168568	IC50	4500 nM	Low	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50168568	EC50	1000 nM	Moderate	DOI: 10.1016/j.bmcl.2005.05.028 PMID: 15950464	1