E3Docker 2.0

BDBM50122340

E3L046131

Internal ID: BDB046131

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB046131/BDB046131.sdf

Basic Properties

Compound ID

E3L046131

Internal ID

BDB046131

Molecular formula

C26H15O4

Molecular weight

391.402000

Exact mass

391.097034

XLogP

4.4379

TPSA

55.4300

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

30 / 3

Activity summary

EC50 unknown 2692.00000000 nM
10 activity record(s) imported

InChIKey

ZLKVDBORZNXGRT-VWLOTQADSA-N

SMILES

[C][C]O[C@@H]([C]c1ccc(O[C][C]=C(c2ccccc2)c2ccccc2)cc1)C([O])=O

Aliases

BDBM50122340 (preferred) BDBM50122340 (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:BDBM50122340	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50122340	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50122340	Open	-	10.1021/jm058225d; 10.1007/s00044-012-0003-4; 10.1016/s0960-894x(02)00881-8; 10.1007/s00044-011-9818-7 PMID: 16220969; 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(c2ccccc2)c2ccccc2)cc1)C([O])=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046131/BDB046131.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046131/BDB046131.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046131/BDB046131.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046131/BDB046131.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046131/BDB046131.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50122340	EC50	6400 nM	Low	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50122340	EC50	6400 nM	Low	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50122340	EC50	6457 nM	Low	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50122340	Kd	6400 nM	Low	DOI: 10.1021/jm058225d PMID: 16220969	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50122340	EC50	2700 nM	Low	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50122340	EC50	2700 nM	Low	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50122340	EC50	2692 nM	Low	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50122340	Kd	2700 nM	Low	DOI: 10.1021/jm058225d PMID: 16220969	1