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BDBM50385185

E3L054733

Internal ID: BDB054733

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB054733/BDB054733.sdf

Basic Properties

Compound ID

E3L054733

Internal ID

BDB054733

Molecular formula

C21H20ClF3O6

Molecular weight

460.832000

Exact mass

460.090051

XLogP

4.9072

TPSA

74.2200

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

IC50 unknown 809.00000000 nM
4 activity record(s) imported

InChIKey

RPDQRDHGKSEOQI-SFHVURJKSA-N

SMILES

O=C(O)[C@@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1

Aliases

BDBM50385185 (preferred) (2S)-7-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid (source_name) BDBM50385185 (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:BDBM50385185	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50385185	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50385185	Open	-	10.1016/j.bmc.2012.04.005 PMID: 22564380
PubChem	CID70696489	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(O)[C@@H]1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054733/BDB054733.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054733/BDB054733.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054733/BDB054733.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054733/BDB054733.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054733/BDB054733.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50385185	IC50	810 nM	Moderate	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50385185	IC50	809 nM	Moderate	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50385185	IC50	4102 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50385185	IC50	4100 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1