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BDBM21818

E3L000503

Internal ID: BDB000503

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB000503/BDB000503.sdf

Basic Properties

Compound ID

E3L000503

Internal ID

BDB000503

Molecular formula

C25H27NO5S

Molecular weight

453.560000

Exact mass

453.160994

XLogP

5.5612

TPSA

77.8800

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

EC50 unknown 100.00000000 nM
4 activity record(s) imported

InChIKey

BNSVMZISMVJASA-IBGZPJMESA-N

SMILES

CCOc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)n1

Aliases

BDBM21818 (preferred) 2-[(1S)-5-{3-[4-(4-ethoxy-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21818 (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:BDBM21818	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM21818	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM21818	Open	-	10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem	CID16110493	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000503/BDB000503.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000503/BDB000503.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000503/BDB000503.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000503/BDB000503.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000503/BDB000503.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21818	EC50	10000000 nM	Low	DOI: 10.1007/s00044-011-9599-z	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21818	EC50	100 nM	High	DOI: 10.1021/jm061299k PMID: 17274610	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21818	EC50	1348960 nM	Low	DOI: 10.1007/s00044-011-9599-z	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21818	EC50	753 nM	Moderate	DOI: 10.1021/jm061299k PMID: 17274610	1