E3Docker 2.0

BDBM50122333

E3L046124

Internal ID: BDB046124

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB046124/BDB046124.sdf

Basic Properties

Compound ID

E3L046124

Internal ID

BDB046124

Molecular formula

C26H25BrO4

Molecular weight

481.386000

Exact mass

480.093621

XLogP

5.9920

TPSA

55.7600

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

EC50 unknown 1100.00000000 nM
8 activity record(s) imported

InChIKey

CJGRPCBFIYJMOR-WWNGRIQCSA-N

SMILES

CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O

Aliases

BDBM50122333 (preferred) (S)-3-{4-[(E)-3-(4-Bromo-phenyl)-3-phenyl-allyloxy]-phenyl}-2-ethoxy-propionic acid (source_name) BDBM50122333 (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:BDBM50122333	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50122333	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50122333	Open	-	10.1007/s00044-012-0003-4; 10.1016/s0960-894x(02)00881-8; 10.1007/s00044-011-9818-7 PMID: 12482434
PubChem	CID44320897	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(Br)cc2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046124/BDB046124.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046124/BDB046124.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046124/BDB046124.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046124/BDB046124.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046124/BDB046124.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50122333	EC50	2188 nM	Low	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50122333	EC50	1100 nM	Low	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50122333	EC50	1100 nM	Low	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50122333	EC50	1500 nM	Low	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50122333	EC50	4266 nM	Low	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50122333	EC50	1500 nM	Low	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1