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BDBM50194628

E3L048089

Internal ID: BDB048089

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048089/BDB048089.sdf

Basic Properties

Compound ID

E3L048089

Internal ID

BDB048089

Molecular formula

C27H27F3O5

Molecular weight

488.502000

Exact mass

488.181059

XLogP

7.0597

TPSA

64.9900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

35 / 3

Activity summary

EC50 unknown 4.00000000 nM
6 activity record(s) imported

InChIKey

CDXOSGNAXOTFBO-LJQANCHMSA-N

SMILES

Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O

Aliases

BDBM50194628 (preferred) (R)-3-{2-methyl-4-[3-(2-phenoxy-4-trifluoromethyl-phenoxy)-butoxy]-phenyl}-propionic acid (source_name) BDBM50194628 (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:BDBM50194628	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50194628	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50194628	Open	-	10.1021/jm060617c; 10.1016/j.bmc.2012.04.005 PMID: 16970391; 22564380
PubChem	CID16085986	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048089/BDB048089.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048089/BDB048089.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048089/BDB048089.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048089/BDB048089.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048089/BDB048089.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50194628	IC50	1037 nM	Low	DOI: 10.1021/jm060617c PMID: 16970391	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50194628	IC50	1038 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50194628	EC50	488 nM	Moderate	DOI: 10.1021/jm060617c PMID: 16970391	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50194628	IC50	6 nM	Very high	DOI: 10.1021/jm060617c PMID: 16970391	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50194628	IC50	6 nM	Very high	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50194628	EC50	4 nM	Very high	DOI: 10.1021/jm060617c PMID: 16970391	1