E3Docker 2.0

< Back to small molecule database

BDBM50584503

E3L061643

Internal ID: BDB061643

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB061643/BDB061643.sdf

Basic Properties

Compound ID

E3L061643

Internal ID

BDB061643

Molecular formula

C22H25N3O6S

Molecular weight

459.524000

Exact mass

459.146407

XLogP

2.3446

TPSA

120.4900

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

EC50 unknown 4572.00000000 nM
2 activity record(s) imported

InChIKey

SVCDFQBGIFGUEG-UHFFFAOYSA-N

SMILES

Cc1cc(Cn2ncn(-c3ccc(S(C)(=O)=O)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O

Aliases

BDBM50584503 (preferred) 2-[2,6-Dimethyl-4-[[4-(4-methylsulfonylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50584503 (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:BDBM50584503	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50584503	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50584503	Open	-	10.1021/acs.jmedchem.1c02002 PMID: 35060744
PubChem	CID166630430	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(Cn2ncn(-c3ccc(S(C)(=O)=O)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061643/BDB061643.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061643/BDB061643.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061643/BDB061643.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061643/BDB061643.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061643/BDB061643.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50584503	EC50	4572 nM	Low	DOI: 10.1021/acs.jmedchem.1c02002 PMID: 35060744	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50584503	EC50	>5000 nM	Low	DOI: 10.1021/acs.jmedchem.1c02002 PMID: 35060744	1