E3Docker 2.0

BDBM50554669

E3L060493

Internal ID: BDB060493

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB060493/BDB060493.sdf

Basic Properties

Compound ID

E3L060493

Internal ID

BDB060493

Molecular formula

C20H31NO4

Molecular weight

349.471000

Exact mass

349.225308

XLogP

4.2649

TPSA

75.6300

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

25 / 1

Activity summary

Kd unknown 30.00000000 nM
8 activity record(s) imported

InChIKey

JIIPBCFIUGBDHZ-SFHVURJKSA-N

SMILES

CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1

Aliases

BDBM50554669 (preferred) (2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid (source_name) BDBM50554669 (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:BDBM50554669	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50554669	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50554669	Open	-	10.1021/acs.jmedchem.0c01555 PMID: 33142057
PubChem	CID90896292	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060493/BDB060493.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060493/BDB060493.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060493/BDB060493.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060493/BDB060493.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060493/BDB060493.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50554669	EC50	1882 nM	Low	DOI: 10.1021/acs.jmedchem.0c01555 PMID: 33142057	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50554669	Kd	3100 nM	Low	DOI: 10.1021/acs.jmedchem.0c01555 PMID: 33142057	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50554669	IC50	956 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c01555 PMID: 33142057	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50554669	IC50	2248 nM	Low	DOI: 10.1021/acs.jmedchem.0c01555 PMID: 33142057	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50554669	EC50	1184 nM	Low	DOI: 10.1021/acs.jmedchem.0c01555 PMID: 33142057	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50554669	EC50	400 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c01555 PMID: 33142057	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50554669	EC50	1484 nM	Low	DOI: 10.1021/acs.jmedchem.0c01555 PMID: 33142057	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50554669	Kd	30 nM	High	DOI: 10.1021/acs.jmedchem.0c01555 PMID: 33142057	1