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BDBM50471993

E3L057514

Internal ID: BDB057514

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB057514/BDB057514.sdf

Basic Properties

Compound ID

E3L057514

Internal ID

BDB057514

Molecular formula

C30H26ClNO5S

Molecular weight

548.060000

Exact mass

547.122022

XLogP

6.7291

TPSA

84.8600

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

EC50 unknown 191.00000000 nM
5 activity record(s) imported

InChIKey

WNRROSMWZRSPJW-NDEPHWFRSA-N

SMILES

O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(SCl)cc2)cc1)C(=O)O

Aliases

BDBM50471993 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-chlorosulfanylphenoxy)ethoxy]phenyl]propanoic acid (source_name) BDBM50471993 (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:BDBM50471993	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50471993	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50471993	Open	-	10.1021/jm980413z PMID: 9836621
PubChem	CID44364876	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(SCl)cc2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057514/BDB057514.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057514/BDB057514.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057514/BDB057514.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057514/BDB057514.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057514/BDB057514.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50471993	Ki	1413 nM	Low	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471993	EC50	759 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471993	EC50	191 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471993	Ki	199 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471993	Ki	200 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1