E3Docker 2.0

< Back to small molecule database

BDBM50471948

E3L057469

Internal ID: BDB057469

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB057469/BDB057469.sdf

Basic Properties

Compound ID

E3L057469

Internal ID

BDB057469

Molecular formula

C36H35N3O5

Molecular weight

589.692000

Exact mass

589.257671

XLogP

6.4227

TPSA

102.6800

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

44 / 5

Activity summary

Ki unknown 2.00000000 nM
5 activity record(s) imported

InChIKey

JFWURBLHPIGIDQ-YTTGMZPUSA-N

SMILES

COCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1

Aliases

BDBM50471948 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-(methoxymethyl)-5-methyl-2-phenylimidazol-4-yl]ethoxy]phenyl]propanoic acid (source_name) BDBM50471948 (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:BDBM50471948	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50471948	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50471948	Open	-	10.1021/jm980413z PMID: 9836621
PubChem	CID10793522	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057469/BDB057469.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057469/BDB057469.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057469/BDB057469.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057469/BDB057469.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057469/BDB057469.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50471948	EC50	<10000 nM	Uncertain	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50471948	Ki	<3020 nM	Uncertain	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471948	EC50	81 nM	High	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471948	EC50	120 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471948	Ki	2 nM	Very high	DOI: 10.1021/jm980413z PMID: 9836621	1