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BDBM50471991

E3L057512

Internal ID: BDB057512

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB057512/BDB057512.sdf

Basic Properties

Compound ID

E3L057512

Internal ID

BDB057512

Molecular formula

C33H36N4O6S2

Molecular weight

648.807000

Exact mass

648.207627

XLogP

4.4934

TPSA

129.1400

HBA / HBD

9 / 2

Rotatable bonds

Heavy atoms / rings

45 / 5

Activity summary

Ki unknown 2.60000000 nM
5 activity record(s) imported

InChIKey

AVAFNNKIIKKSIQ-PMERELPUSA-N

SMILES

Cc1sc(N2CCN(S(C)(=O)=O)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1

Aliases

BDBM50471991 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (source_name) BDBM50471991 (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:BDBM50471991	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50471991	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50471991	Open	-	10.1021/jm980413z PMID: 9836621
PubChem	CID10746810	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1sc(N2CCN(S(C)(=O)=O)CC2)nc1CCOc1ccc(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/BDB057512/BDB057512.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057512/BDB057512.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057512/BDB057512.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057512/BDB057512.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057512/BDB057512.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50471991	EC50	<10000 nM	Uncertain	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50471991	Ki	2512 nM	Low	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471991	EC50	513 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471991	EC50	23 nM	High	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471991	Ki	2.6 nM	Very high	DOI: 10.1021/jm980413z PMID: 9836621	1