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BDBM50103947

E3L045814

Internal ID: BDB045814

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB045814/BDB045814.sdf

Basic Properties

Compound ID

E3L045814

Internal ID

BDB045814

Molecular formula

C21H21BrN2O5

Molecular weight

461.312000

Exact mass

460.063384

XLogP

4.4988

TPSA

94.6800

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

29 / 3

Activity summary

EC50 unknown 32.00000000 nM
5 activity record(s) imported

InChIKey

MIXWSSHLXAJWQP-UHFFFAOYSA-N

SMILES

CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)cc1)C(=O)O

Aliases

BDBM50103947 (preferred) 3-(4-((5-(4-Bromophenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-2-isopropoxypropanoic acid (source_name) BDBM50103947 (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:BDBM50103947	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50103947	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50103947	Open	-	10.1016/s0960-894x(01)00458-9; 10.1016/j.ejmech.2008.01.017; 10.1007/s00044-004-0110-y PMID: 11527737; 18321611
PubChem	CID44316824	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Br)cc3)n2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045814/BDB045814.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045814/BDB045814.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045814/BDB045814.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045814/BDB045814.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045814/BDB045814.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50103947	EC50	25003500 nM	Low	DOI: 10.1007/s00044-004-0110-y	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50103947	EC50	40 nM	High	DOI: 10.1016/s0960-894x(01)00458-9 PMID: 11527737	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50103947	EC50	40 nM	High	DOI: 10.1016/j.ejmech.2008.01.017 PMID: 18321611	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50103947	EC50	32 nM	High	DOI: 10.1016/j.ejmech.2008.01.017 PMID: 18321611	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50103947	EC50	32 nM	High	DOI: 10.1016/s0960-894x(01)00458-9 PMID: 11527737	1