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BDBM50195080

E3L048138

Internal ID: BDB048138

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048138/BDB048138.sdf

Basic Properties

Compound ID

E3L048138

Internal ID

BDB048138

Molecular formula

C23H23ClN2O5

Molecular weight

442.899000

Exact mass

442.129550

XLogP

4.4962

TPSA

94.6800

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

EC50 unknown 48.00000000 nM
4 activity record(s) imported

InChIKey

NSSDNGCVMTYQEN-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)nc1

Aliases

BDBM50195080 (preferred) 2-((5-(2-(2-(4-Chlorophenyl)-5-methyloxazol-4-yl)ethoxy)pyridin-2-yl)methyl)-tetrahydrofuran-2-carboxylic acid (source_name) BDBM50195080 (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:BDBM50195080	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50195080	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50195080	Open	-	10.1016/j.bmcl.2006.08.105 PMID: 16979341
PubChem	CID44419891	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)nc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048138/BDB048138.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048138/BDB048138.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048138/BDB048138.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048138/BDB048138.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048138/BDB048138.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195080	EC50	48 nM	High	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195080	Ki	150 nM	Moderate	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195080	EC50	130 nM	Moderate	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195080	Ki	300 nM	Moderate	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1