E3Docker 2.0

BDBM50373021

E3L054338

Internal ID: BDB054338

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB054338/BDB054338.sdf

Basic Properties

Compound ID

E3L054338

Internal ID

BDB054338

Molecular formula

C20H25NO5

Molecular weight

359.422000

Exact mass

359.173273

XLogP

3.8266

TPSA

81.7900

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

26 / 3

Activity summary

EC50 unknown 300.00000000 nM
4 activity record(s) imported

InChIKey

CKMOMMWDPGJJAW-GSXCWMCISA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1

Aliases

BDBM50373021 (preferred) BDBM50373021 (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:BDBM50373021	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50373021	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50373021	Open	-	10.1016/j.bmcl.2008.01.086; 10.1016/j.bmc.2007.10.007 PMID: 18280733; 17964792

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054338/BDB054338.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054338/BDB054338.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054338/BDB054338.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054338/BDB054338.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054338/BDB054338.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50373021	EC50	300 nM	Moderate	DOI: 10.1016/j.bmc.2007.10.007 PMID: 17964792	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50373021	EC50	300 nM	Moderate	DOI: 10.1016/j.bmcl.2008.01.086 PMID: 18280733	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50373021	EC50	100000 nM	Low	DOI: 10.1016/j.bmc.2007.10.007 PMID: 17964792	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50373021	EC50	100000 nM	Low	DOI: 10.1016/j.bmcl.2008.01.086 PMID: 18280733	1