E3Docker 2.0

< Back to small molecule database

BDBM50195707

E3L048189

Internal ID: BDB048189

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048189/BDB048189.sdf

Basic Properties

Compound ID

E3L048189

Internal ID

BDB048189

Molecular formula

C29H30N2O6S

Molecular weight

534.634000

Exact mass

534.182458

XLogP

4.9083

TPSA

118.7300

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 72.00000000 nM
4 activity record(s) imported

InChIKey

AFMUUVLVLJLAEP-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNS(=O)(=O)Cc2ccccc2)c1

Aliases

BDBM50195707 (preferred) 3-(4-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)-2-((phenylmethylsulfonamido)methyl)phenyl)propanoic acid (source_name) BDBM50195707 (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:BDBM50195707	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50195707	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50195707	Open	-	10.1016/j.bmcl.2006.09.011 PMID: 17005394
PubChem	CID44420484	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNS(=O)(=O)Cc2ccccc2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048189/BDB048189.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048189/BDB048189.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048189/BDB048189.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048189/BDB048189.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048189/BDB048189.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195707	IC50	3390 nM	Low	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195707	EC50	2940 nM	Low	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195707	IC50	72 nM	High	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195707	EC50	527 nM	Moderate	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1