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BDBM50372112

E3L054324

Internal ID: BDB054324

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB054324/BDB054324.sdf

Basic Properties

Compound ID

E3L054324

Internal ID

BDB054324

Molecular formula

C34H36N2O6

Molecular weight

568.670000

Exact mass

568.257337

XLogP

6.2363

TPSA

102.1000

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

EC50 unknown 8.00000000 nM
4 activity record(s) imported

InChIKey

GLSSNBLKKWINSD-JDXGNMNLSA-N

SMILES

COc1ccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)cc1

Aliases

BDBM50372112 (preferred) (2S,3S)-1-(4-tert-butylphenyl)-3-[[3-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylic acid (source_name) BDBM50372112 (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:BDBM50372112	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50372112	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50372112	Open	-	10.1016/j.bmcl.2008.01.126 PMID: 18291645
PubChem	CID11757696	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054324/BDB054324.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054324/BDB054324.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054324/BDB054324.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054324/BDB054324.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054324/BDB054324.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50372112	IC50	460 nM	Moderate	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50372112	EC50	8 nM	Very high	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50372112	IC50	220 nM	Moderate	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50372112	EC50	40 nM	High	DOI: 10.1016/j.bmcl.2008.01.126 PMID: 18291645	1