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BDBM50277975

E3L050814

Internal ID: BDB050814

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB050814/BDB050814.sdf

Basic Properties

Compound ID

E3L050814

Internal ID

BDB050814

Molecular formula

C31H29NO5S

Molecular weight

527.642000

Exact mass

527.176644

XLogP

7.1854

TPSA

81.7900

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 3.00000000 nM
4 activity record(s) imported

InChIKey

NXMDZTVQMITUKX-NDEPHWFRSA-N

SMILES

CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)c2ccsc12)C(=O)O

Aliases

BDBM50277975 (preferred) (S)-3-(4-(2-(2-(biphenyl-4-yl)-5-methyloxazol-4-yl)ethoxy)benzo[b]thiophen-7-yl)-2-ethoxypropanoic acid (source_name) BDBM50277975 (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:BDBM50277975	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50277975	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50277975	Open	-	10.1016/j.bmcl.2009.03.036 PMID: 19349176
PubChem	CID44591779	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)c2ccsc12)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050814/BDB050814.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050814/BDB050814.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050814/BDB050814.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050814/BDB050814.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050814/BDB050814.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50277975	IC50	194 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50277975	EC50	167 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50277975	IC50	3 nM	Very high	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50277975	EC50	431 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1