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BDBM50214207

E3L048664

Internal ID: BDB048664

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048664/BDB048664.sdf

Basic Properties

Compound ID

E3L048664

Internal ID

BDB048664

Molecular formula

C24H27F4NO4

Molecular weight

469.475000

Exact mass

469.187621

XLogP

5.6067

TPSA

75.6300

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

33 / 2

Activity summary

EC50 unknown 240.00000000 nM
5 activity record(s) imported

InChIKey

AJSFKATVCYWKJN-INIZCTEOSA-N

SMILES

CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F

Aliases

BDBM50214207 (preferred) (2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid (source_name) BDBM50214207 (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:BDBM50214207	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50214207	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50214207	Open	-	10.1016/j.bmc.2007.05.023; 10.1016/j.bmcl.2009.10.021; 10.1021/jm101233f PMID: 17532641; 19853439; 21128600
PubChem	CID16220190	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048664/BDB048664.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048664/BDB048664.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048664/BDB048664.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048664/BDB048664.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048664/BDB048664.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50214207	EC50	240 nM	Moderate	DOI: 10.1016/j.bmcl.2009.10.021 PMID: 19853439	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50214207	EC50	250 nM	Moderate	DOI: 10.1016/j.bmc.2007.05.023 PMID: 17532641	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50214207	EC50	250 nM	Moderate	DOI: 10.1021/jm101233f PMID: 21128600	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50214207	EC50	1400 nM	Low	DOI: 10.1016/j.bmcl.2009.10.021 PMID: 19853439	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50214207	EC50	1100 nM	Low	DOI: 10.1016/j.bmc.2007.05.023 PMID: 17532641	1