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BDBM50372119

E3L054331

Internal ID: BDB054331

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB054331/BDB054331.sdf

Basic Properties

Compound ID

E3L054331

Internal ID

BDB054331

Molecular formula

C27H36F2N2O4

Molecular weight

490.591000

Exact mass

490.264314

XLogP

6.6439

TPSA

78.8700

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

35 / 2

Activity summary

EC50 unknown 45.00000000 nM
4 activity record(s) imported

InChIKey

VGSJXSLGVQINOL-HHHXNRCGSA-N

SMILES

CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F

Aliases

BDBM50372119 (preferred) (2R)-2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid (source_name) BDBM50372119 (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:BDBM50372119	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50372119	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50372119	Open	-	10.1016/j.bmcl.2008.01.126 PMID: 18291645
PubChem	CID44453722	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054331/BDB054331.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054331/BDB054331.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054331/BDB054331.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054331/BDB054331.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054331/BDB054331.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50372119	IC50	740 nM	Moderate	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50372119	EC50	45 nM	High	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50372119	IC50	600 nM	Moderate	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50372119	EC50	243 nM	Moderate	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1