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BDBM50205092

E3L048441

Internal ID: BDB048441

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048441/BDB048441.sdf

Basic Properties

Compound ID

E3L048441

Internal ID

BDB048441

Molecular formula

C29H28N2O6

Molecular weight

500.551000

Exact mass

500.194737

XLogP

5.0870

TPSA

94.2600

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

EC50 unknown 128.00000000 nM
4 activity record(s) imported

InChIKey

COCLDEIMTMDHQO-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc3c(c2)OCO3)cc1

Aliases

BDBM50205092 (preferred) 2-((4-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)(benzo[d][1,3]dioxol-5-ylmethyl)amino)acetic acid (source_name) BDBM50205092 (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:BDBM50205092	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50205092	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50205092	Open	-	10.1016/j.bmcl.2007.01.060 PMID: 17292606
PubChem	CID44441463	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc3c(c2)OCO3)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048441/BDB048441.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048441/BDB048441.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048441/BDB048441.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048441/BDB048441.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048441/BDB048441.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50205092	IC50	1800 nM	Low	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50205092	EC50	128 nM	Moderate	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50205092	IC50	3290 nM	Low	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50205092	EC50	307 nM	Moderate	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1