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BDBM21787

E3L000472

Internal ID: BDB000472

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB000472/BDB000472.sdf

Basic Properties

Compound ID

E3L000472

Internal ID

BDB000472

Molecular formula

C24H25NO5S

Molecular weight

439.533000

Exact mass

439.145344

XLogP

5.1711

TPSA

77.8800

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

EC50 unknown 255.00000000 nM
4 activity record(s) imported

InChIKey

YKDMIPMJDYHYSQ-KRWDZBQOSA-N

SMILES

COc1cc(-c2nccs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O

Aliases

BDBM21787 (preferred) 2-[(1S)-5-{3-[2-methoxy-4-(1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21787 (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:BDBM21787	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM21787	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM21787	Open	-	10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem	CID16110483	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(-c2nccs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000472/BDB000472.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000472/BDB000472.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000472/BDB000472.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000472/BDB000472.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000472/BDB000472.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21787	EC50	3921930 nM	Low	DOI: 10.1007/s00044-011-9599-z	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21787	EC50	255 nM	Moderate	DOI: 10.1021/jm061299k PMID: 17274610	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21787	EC50	374 nM	Moderate	DOI: 10.1021/jm061299k PMID: 17274610	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21787	EC50	2691540 nM	Low	DOI: 10.1007/s00044-011-9599-z	1