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BDBM21813

E3L000498

Internal ID: BDB000498

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB000498/BDB000498.sdf

Basic Properties

Compound ID

E3L000498

Internal ID

BDB000498

Molecular formula

C26H27NO7S

Molecular weight

497.569000

Exact mass

497.150823

XLogP

5.1777

TPSA

115.1800

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

EC50 unknown 1000.00000000 nM
4 activity record(s) imported

InChIKey

CEQIFVNZZJWOTJ-KRWDZBQOSA-N

SMILES

COc1cc(-c2nc(C)c(C(=O)O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O

Aliases

BDBM21813 (preferred) 2-[4-(3-{[(1S)-1-(carboxymethyl)-2,3-dihydro-1h-inden-5-yl]oxy}propoxy)-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (source_name) BDBM21813 (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:BDBM21813	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM21813	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM21813	Open	-	10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem	CID16110532	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(-c2nc(C)c(C(=O)O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000498/BDB000498.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000498/BDB000498.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000498/BDB000498.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000498/BDB000498.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000498/BDB000498.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21813	EC50	100000 nM	Low	DOI: 10.1007/s00044-011-9599-z	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM21813	EC50	10000 nM	Low	DOI: 10.1021/jm061299k PMID: 17274610	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21813	EC50	1000000 nM	Low	DOI: 10.1007/s00044-011-9599-z	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM21813	EC50	1000 nM	Moderate	DOI: 10.1021/jm061299k PMID: 17274610	1