E3Docker 2.0

BDBM50344331

E3L053284

Internal ID: BDB053284

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB053284/BDB053284.sdf

Basic Properties

Compound ID

E3L053284

Internal ID

BDB053284

Molecular formula

C26H27NO4

Molecular weight

417.505000

Exact mass

417.194008

XLogP

4.9455

TPSA

75.6300

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

EC50 unknown 6.00000000 nM
4 activity record(s) imported

InChIKey

RZUOWNCTTSMPJD-UHFFFAOYSA-N

SMILES

CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)O

Aliases

BDBM50344331 (preferred) rac-2-(4-Methoxy-3-((4-phenylbenzamido)methyl)benzyl)butanoic acid (source_name) BDBM50344331 (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:BDBM50344331	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50344331	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50344331	Open	-	10.1016/j.bmc.2011.03.064; 10.1016/j.bmcl.2007.12.001 PMID: 21530275; 18162399
PubChem	CID24890166	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053284/BDB053284.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053284/BDB053284.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053284/BDB053284.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053284/BDB053284.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053284/BDB053284.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50344331	EC50	6 nM	Very high	DOI: 10.1016/j.bmcl.2007.12.001 PMID: 18162399	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50344331	EC50	7.6 nM	Very high	DOI: 10.1016/j.bmc.2011.03.064 PMID: 21530275	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50344331	EC50	340 nM	Moderate	DOI: 10.1016/j.bmc.2011.03.064 PMID: 21530275	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50344331	EC50	320 nM	Moderate	DOI: 10.1016/j.bmcl.2007.12.001 PMID: 18162399	1