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BDBM50188025

E3L047854

Internal ID: BDB047854

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB047854/BDB047854.sdf

Basic Properties

Compound ID

E3L047854

Internal ID

BDB047854

Molecular formula

C26H28N2O6

Molecular weight

464.518000

Exact mass

464.194737

XLogP

4.7024

TPSA

95.9500

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

EC50 unknown 10.00000000 nM
4 activity record(s) imported

InChIKey

PMZZWDLQGMUYFU-UHFFFAOYSA-N

SMILES

CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O

Aliases

BDBM50188025 (preferred) 3-(1-((2-(3,5-dimethoxyphenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)-2-ethoxypropanoic acid (source_name) BDBM50188025 (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:BDBM50188025	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50188025	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50188025	Open	-	10.1016/j.bmcl.2006.05.007 PMID: 16737814
PubChem	CID10412116	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047854/BDB047854.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047854/BDB047854.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047854/BDB047854.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047854/BDB047854.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047854/BDB047854.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50188025	IC50	253 nM	Moderate	DOI: 10.1016/j.bmcl.2006.05.007 PMID: 16737814	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50188025	EC50	90 nM	High	DOI: 10.1016/j.bmcl.2006.05.007 PMID: 16737814	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50188025	IC50	25 nM	High	DOI: 10.1016/j.bmcl.2006.05.007 PMID: 16737814	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50188025	EC50	10 nM	Very high	DOI: 10.1016/j.bmcl.2006.05.007 PMID: 16737814	1