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BDBM50277974

E3L050813

Internal ID: BDB050813

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB050813/BDB050813.sdf

Basic Properties

Compound ID

E3L050813

Internal ID

BDB050813

Molecular formula

C27H27NO5S

Molecular weight

477.582000

Exact mass

477.160994

XLogP

5.9085

TPSA

81.7900

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

34 / 5

Activity summary

IC50 unknown 2.00000000 nM
4 activity record(s) imported

InChIKey

QMAGLDMHKDLLOM-DEOSSOPVSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](OCC2CC2)C(=O)O)c2sccc12

Aliases

BDBM50277974 (preferred) (S)-2-(cyclopropylmethoxy)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzo[b]thiophen-7-yl)propanoic acid (source_name) BDBM50277974 (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:BDBM50277974	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50277974	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50277974	Open	-	10.1016/j.bmcl.2009.03.036 PMID: 19349176
PubChem	CID44591778	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](OCC2CC2)C(=O)O)c2sccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050813/BDB050813.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050813/BDB050813.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050813/BDB050813.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050813/BDB050813.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050813/BDB050813.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50277974	IC50	21 nM	High	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50277974	EC50	27 nM	High	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50277974	IC50	2 nM	Very high	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50277974	EC50	32 nM	High	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1