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BDBM50471963

E3L057484

Internal ID: BDB057484

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB057484/BDB057484.sdf

Basic Properties

Compound ID

E3L057484

Internal ID

BDB057484

Molecular formula

C31H33N3O5S

Molecular weight

559.688000

Exact mass

559.214092

XLogP

5.4701

TPSA

109.7800

HBA / HBD

8 / 3

Rotatable bonds

Heavy atoms / rings

40 / 4

Activity summary

Ki unknown 2.60000000 nM
5 activity record(s) imported

InChIKey

SYDFMPOVAVBYLE-NDEPHWFRSA-N

SMILES

COCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)s1

Aliases

BDBM50471963 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (source_name) BDBM50471963 (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:BDBM50471963	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50471963	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50471963	Open	-	10.1021/jm980413z PMID: 9836621
PubChem	CID10840584	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)s1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057484/BDB057484.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057484/BDB057484.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057484/BDB057484.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057484/BDB057484.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057484/BDB057484.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50471963	EC50	<10000 nM	Uncertain	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50471963	Ki	1862 nM	Low	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471963	EC50	31 nM	High	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471963	EC50	178 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471963	Ki	2.6 nM	Very high	DOI: 10.1021/jm980413z PMID: 9836621	1