E3Docker 2.0

BDBM50122344

E3L046135

Internal ID: BDB046135

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB046135/BDB046135.sdf

Basic Properties

Compound ID

E3L046135

Internal ID

BDB046135

Molecular formula

C28H13O6

Molecular weight

445.406000

Exact mass

445.071213

XLogP

4.2866

TPSA

73.8900

HBA / HBD

5 / 0

Rotatable bonds

Heavy atoms / rings

34 / 3

Activity summary

EC50 unknown 2188.00000000 nM
8 activity record(s) imported

InChIKey

LMSHRSDJCBSCKE-MHZLTWQESA-N

SMILES

[C][C]O[C@@H]([C]c1ccc(O[C][C]=C(c2ccc(O[C])cc2)c2ccc(O[C])cc2)cc1)C([O])=O

Aliases

BDBM50122344 (preferred) BDBM50122344 (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:BDBM50122344	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50122344	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50122344	Open	-	10.1007/s00044-012-0003-4; 10.1016/s0960-894x(02)00881-8; 10.1007/s00044-011-9818-7 PMID: 12482434

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[C][C]O[C@@H]([C]c1ccc(O[C][C]=C(c2ccc(O[C])cc2)c2ccc(O[C])cc2)cc1)C([O])=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046135/BDB046135.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046135/BDB046135.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046135/BDB046135.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046135/BDB046135.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046135/BDB046135.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50122344	EC50	2188 nM	Low	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50122344	EC50	2200 nM	Low	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50122344	EC50	2200 nM	Low	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50122344	EC50	2200 nM	Low	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50122344	EC50	2200 nM	Low	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50122344	EC50	2188 nM	Low	DOI: 10.1007/s00044-011-9818-7	1