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BDBM50176605

E3L047482

Internal ID: BDB047482

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB047482/BDB047482.sdf

Basic Properties

Compound ID

E3L047482

Internal ID

BDB047482

Molecular formula

C21H21F4NO4

Molecular weight

427.394000

Exact mass

427.140671

XLogP

4.4364

TPSA

75.6300

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

30 / 2

Activity summary

EC50 unknown 10.00000000 nM
4 activity record(s) imported

InChIKey

SSDRFTJAKXCHTF-ZDUSSCGKSA-N

SMILES

CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O

Aliases

BDBM50176605 (preferred) (S)-2-(3-((3-fluoro-4-(trifluoromethyl)benzamido)methyl)-4-methoxybenzyl)butanoic acid (source_name) BDBM50176605 (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:BDBM50176605	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50176605	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50176605	Open	-	10.1016/j.bmcl.2005.10.049; 10.1021/jm101233f PMID: 16275077; 21128600
PubChem	CID11683336	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047482/BDB047482.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047482/BDB047482.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047482/BDB047482.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047482/BDB047482.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047482/BDB047482.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50176605	EC50	12 nM	High	DOI: 10.1021/jm101233f PMID: 21128600	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50176605	EC50	630 nM	Moderate	DOI: 10.1016/j.bmcl.2005.10.049 PMID: 16275077	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50176605	EC50	10 nM	Very high	DOI: 10.1016/j.bmcl.2005.10.049 PMID: 16275077	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50176605	EC50	4900 nM	Low	DOI: 10.1016/j.bmcl.2005.10.049 PMID: 16275077	1