E3Docker 2.0

BDBM50109554

E3L045955

Internal ID: BDB045955

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB045955/BDB045955.sdf

Basic Properties

Compound ID

E3L045955

Internal ID

BDB045955

Molecular formula

C25H23Br2NO4

Molecular weight

561.270000

Exact mass

558.999382

XLogP

6.4307

TPSA

60.6900

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

EC50 unknown 44.00000000 nM
8 activity record(s) imported

InChIKey

MFNINLDQACVMCQ-DEOSSOPVSA-N

SMILES

CCO[C@@H](Cc1ccc(OCCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1)C(=O)O

Aliases

BDBM50109554 (preferred) 3-{4-[2-(3,6-Dibromo-carbazol-9-yl)-ethoxy]-phenyl}-2-ethoxy-propionic acid (source_name) BDBM50109554 (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:BDBM50109554	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50109554	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50109554	Open	-	10.1007/s00044-012-0003-4; 10.1021/jm010964g; 10.1007/s00044-011-9818-7 PMID: 11831892
PubChem	CID11049998	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCO[C@@H](Cc1ccc(OCCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045955/BDB045955.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045955/BDB045955.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045955/BDB045955.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045955/BDB045955.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045955/BDB045955.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109554	EC50	220 nM	Moderate	DOI: 10.1021/jm010964g PMID: 11831892	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109554	EC50	220 nM	Moderate	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109554	EC50	219 nM	Moderate	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109554	EC50	44 nM	High	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109554	EC50	44 nM	High	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109554	EC50	44 nM	High	DOI: 10.1021/jm010964g PMID: 11831892	1