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BDBM50309063

E3L051755

Internal ID: BDB051755

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB051755/BDB051755.sdf

Basic Properties

Compound ID

E3L051755

Internal ID

BDB051755

Molecular formula

C23H28N2O6S

Molecular weight

460.552000

Exact mass

460.166808

XLogP

3.8966

TPSA

114.6200

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

32 / 2

Activity summary

EC50 unknown 1900.00000000 nM
2 activity record(s) imported

InChIKey

KUHWEXZKYYSHFA-PFSMGOMWSA-N

SMILES

C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1

Aliases

BDBM50309063 (preferred) (4Z)-4-[4-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (source_name) BDBM50309063 (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:BDBM50309063	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50309063	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50309063	Open	-	10.1016/j.bmcl.2009.12.022 PMID: 20022492
PubChem	CID46229832	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051755/BDB051755.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051755/BDB051755.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051755/BDB051755.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051755/BDB051755.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051755/BDB051755.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50309063	EC50	2400 nM	Low	DOI: 10.1016/j.bmcl.2009.12.022 PMID: 20022492	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50309063	EC50	1900 nM	Low	DOI: 10.1016/j.bmcl.2009.12.022 PMID: 20022492	1