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BDBM50277931

E3L050808

Internal ID: BDB050808

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB050808/BDB050808.sdf

Basic Properties

Compound ID

E3L050808

Internal ID

BDB050808

Molecular formula

C26H27NO7S

Molecular weight

497.569000

Exact mass

497.150823

XLogP

5.1455

TPSA

100.2500

HBA / HBD

8 / 1

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

IC50 unknown 3.00000000 nM
4 activity record(s) imported

InChIKey

WAEQTAKZLFYNLE-QHCPKHFHSA-N

SMILES

COc1cc(OC)cc(-c2nc(CCOc3ccc(C[C@H](OC)C(=O)O)c4sccc34)c(C)o2)c1

Aliases

BDBM50277931 (preferred) (S)-3-(4-(2-(2-(3,5-dimethoxyphenyl)-5-methyloxazol-4-yl)ethoxy)benzo[b]thiophen-7-yl)-2-methoxypropanoic acid (source_name) BDBM50277931 (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:BDBM50277931	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50277931	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50277931	Open	-	10.1016/j.bmcl.2009.03.036 PMID: 19349176
PubChem	CID10141607	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(OC)cc(-c2nc(CCOc3ccc(C[C@H](OC)C(=O)O)c4sccc34)c(C)o2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050808/BDB050808.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050808/BDB050808.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050808/BDB050808.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050808/BDB050808.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050808/BDB050808.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50277931	IC50	48 nM	High	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50277931	EC50	61 nM	High	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50277931	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:BDBM50277931	EC50	23 nM	High	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1