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BDBM50625681

E3L063674

Internal ID: BDB063674

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB063674/BDB063674.sdf

Basic Properties

Compound ID

E3L063674

Internal ID

BDB063674

Molecular formula

C19H16F3NO6S

Molecular weight

445.411204

Exact mass

445.077596

XLogP

3.8027

TPSA

94.8300

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

30 / 3

Activity summary

EC50 unknown 950.00000000 nM
2 activity record(s) imported

InChIKey

GCVICSIJFQUEIL-KNXIQCGSSA-N

SMILES

[2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(OC)cc12)C(=O)O

Aliases

BDBM50625681 (preferred) 2,2-Dideuterio-3-[5-methoxy-1-[4-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid (source_name) BDBM50625681 (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:BDBM50625681	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50625681	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50625681	Open	-	10.1016/j.bmc.2023.117533 PMID: 37976807
PubChem	CID172462207	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(OC)cc12)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063674/BDB063674.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063674/BDB063674.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063674/BDB063674.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063674/BDB063674.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063674/BDB063674.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50625681	EC50	1260 nM	Low	DOI: 10.1016/j.bmc.2023.117533 PMID: 37976807	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50625681	EC50	950 nM	Moderate	DOI: 10.1016/j.bmc.2023.117533 PMID: 37976807	1