E3Docker 2.0

< Back to small molecule database

BDBM50502541

E3L058080

Internal ID: BDB058080

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB058080/BDB058080.sdf

Basic Properties

Compound ID

E3L058080

Internal ID

BDB058080

Molecular formula

C22H24O4S

Molecular weight

384.497000

Exact mass

384.139530

XLogP

5.1634

TPSA

63.6000

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

27 / 2

Activity summary

EC50 unknown 10.00000000 nM
11 activity record(s) imported

InChIKey

AFLFKFHDSCQHOL-IZZDOVSWSA-N

SMILES

CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1

Aliases

BDBM50502541 (preferred) 2-(2,6-Dimethyl-4-((1E)-3-(4-(methylthio)phenyl)-3-oxo-1-propen-1-yl)phenoxy)-2-methylpropanoic acid (source_name) BDBM50502541 (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:BDBM50502541	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50502541	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50502541	Open	-	10.1021/acsmedchemlett.9b00189; 10.1016/j.ejmech.2021.113388; 10.1016/j.ejmech.2021.113807; 10.1021/acs.jmedchem.1c02002; 10.7270/Q2Z03DDS; 10.1021/acs.jmedchem.9b01701 PMID: 31312410; 33784603; 34455359; 35060744; 32339855; 31930920
PubChem	CID9864881	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058080/BDB058080.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058080/BDB058080.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058080/BDB058080.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058080/BDB058080.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058080/BDB058080.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50502541	EC50	225 nM	Moderate	DOI: 10.1021/acsmedchemlett.9b00189 PMID: 31312410	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50502541	EC50	760 nM	Moderate	DOI: 10.1016/j.ejmech.2021.113388 PMID: 33784603	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50502541	EC50	45 nM	High	DOI: 10.7270/Q2Z03DDS PMID: 32339855	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50502541	EC50	375 nM	Moderate	DOI: 10.1016/j.ejmech.2021.113807 PMID: 34455359	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50502541	EC50	10 nM	Very high	DOI: 10.1021/acs.jmedchem.9b01701 PMID: 31930920	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50502541	EC50	820 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c02002 PMID: 35060744	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50502541	EC50	1844 nM	Low	DOI: 10.1021/acs.jmedchem.1c02002 PMID: 35060744	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50502541	EC50	3962 nM	Low	DOI: 10.1016/j.ejmech.2021.113807 PMID: 34455359	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50502541	EC50	2790 nM	Low	DOI: 10.1016/j.ejmech.2021.113388 PMID: 33784603	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50502541	EC50	175 nM	Moderate	DOI: 10.7270/Q2Z03DDS PMID: 32339855	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50502541	EC50	2116 nM	Low	DOI: 10.1021/acsmedchemlett.9b00189 PMID: 31312410	1