E3Docker 2.0

Trp-Glu

E3L049472

Internal ID: BDB049472

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB049472/BDB049472.sdf

Basic Properties

Compound ID

E3L049472

Internal ID

BDB049472

Molecular formula

C16H19N3O5

Molecular weight

333.344000

Exact mass

333.132471

XLogP

0.4719

TPSA

145.5100

HBA / HBD

4 / 5

Rotatable bonds

Heavy atoms / rings

24 / 2

Activity summary

IC50 unknown 8670.00000000 nM
4 activity record(s) imported

InChIKey

PWIQCLSQVQBOQV-AAEUAGOBSA-N

SMILES

N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O

Aliases

BDBM50240464 (preferred) Trp-Glu (source_name) BDBM50240464 (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:BDBM50240464	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50240464	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50240464	Open	-	10.1016/j.bmcl.2014.04.019; 10.1016/j.ejmech.2008.01.032 PMID: 24821375; 18329752
PubChem	CID7009663	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049472/BDB049472.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049472/BDB049472.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049472/BDB049472.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049472/BDB049472.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049472/BDB049472.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50240464	EC50	83400 nM	Low	DOI: 10.1016/j.bmcl.2014.04.019 PMID: 24821375	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50240464	Kd	120000 nM	Low	DOI: 10.1016/j.bmcl.2014.04.019 PMID: 24821375	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50240464	IC50	8670 nM	Low	DOI: 10.1016/j.ejmech.2008.01.032 PMID: 18329752	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50240464	IC50	8670 nM	Low	DOI: 10.1016/j.bmcl.2014.04.019 PMID: 24821375	1