E3Docker 2.0

BDBM50227756

E3L048947

Internal ID: BDB048947

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB048947/BDB048947.sdf

Basic Properties

Compound ID

E3L048947

Internal ID

BDB048947

Molecular formula

C26H27NO5

Molecular weight

433.504000

Exact mass

433.188923

XLogP

5.2677

TPSA

84.8600

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

IC50 unknown 20.00000000 nM
4 activity record(s) imported

InChIKey

LVTFMCYHAXZDHY-UHFFFAOYSA-N

SMILES

Cc1cc(Oc2cccc(CNC(=O)c3ccccc3C)c2)ccc1OC(C)(C)C(=O)O

Aliases

BDBM50227756 (preferred) 2-Methyl-2-(2-methyl-4-(3-((2-methylbenzamido)methyl)phenoxy)phenoxy)propanoic acid (source_name) BDBM50227756 (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:BDBM50227756	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50227756	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50227756	Open	-	10.1016/j.bmcl.2007.10.047 PMID: 18029178
PubChem	CID44434349	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(Oc2cccc(CNC(=O)c3ccccc3C)c2)ccc1OC(C)(C)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048947/BDB048947.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048947/BDB048947.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048947/BDB048947.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048947/BDB048947.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048947/BDB048947.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227756	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227756	EC50	2727 nM	Low	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227756	IC50	20 nM	High	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227756	EC50	125 nM	Moderate	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1