E3Docker 2.0

< Back to small molecule database

BDBM21791

E3L000476

Internal ID: BDB000476

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB000476/BDB000476.sdf

Basic Properties

Compound ID

E3L000476

Internal ID

BDB000476

Molecular formula

C26H29NO5S

Molecular weight

467.587000

Exact mass

467.176644

XLogP

5.7335

TPSA

77.8800

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

EC50 unknown 65.00000000 nM
4 activity record(s) imported

InChIKey

YVTAAESLMBHKDQ-SFHVURJKSA-N

SMILES

CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1

Aliases

BDBM21791 (preferred) 2-[(1S)-5-{3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21791 (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:BDBM21791	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM21791	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM21791	Open	-	10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem	CID10254028	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000476/BDB000476.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000476/BDB000476.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000476/BDB000476.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000476/BDB000476.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000476/BDB000476.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21791	EC50	3937310 nM	Low	DOI: 10.1007/s00044-011-9599-z	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21791	EC50	254 nM	Moderate	DOI: 10.1021/jm061299k PMID: 17274610	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21791	EC50	15488200 nM	Low	DOI: 10.1007/s00044-011-9599-z	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21791	EC50	65 nM	High	DOI: 10.1021/jm061299k PMID: 17274610	1