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BDBM50199777

E3L048306

Internal ID: BDB048306

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048306/BDB048306.sdf

Basic Properties

Compound ID

E3L048306

Internal ID

BDB048306

Molecular formula

C26H26F3NO4

Molecular weight

473.491000

Exact mass

473.181393

XLogP

6.3294

TPSA

68.6500

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

34 / 3

Activity summary

IC50 unknown 20.00000000 nM
6 activity record(s) imported

InChIKey

AIUXBXGPPYWHFP-GOSISDBHSA-N

SMILES

Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O

Aliases

BDBM50199777 (preferred) 3-(2-methyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid (source_name) BDBM50199777 (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:BDBM50199777	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50199777	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50199777	Open	-	10.1016/j.bmcl.2006.11.029; 10.1016/j.bmc.2012.04.005 PMID: 17129725; 22564380
PubChem	CID44439633	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)cc2-c2ccccn2)ccc1CCC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048306/BDB048306.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048306/BDB048306.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048306/BDB048306.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048306/BDB048306.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048306/BDB048306.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50199777	IC50	5880 nM	Low	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50199777	IC50	5875 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50199777	EC50	2340 nM	Low	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50199777	IC50	20 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50199777	IC50	20 nM	High	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50199777	EC50	67 nM	High	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1