E3Docker 2.0

BDBM24560

E3L000731

Internal ID: BDB000731

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB000731/BDB000731.sdf

Basic Properties

Compound ID

E3L000731

Internal ID

BDB000731

Molecular formula

C20H26ClN3O2S

Molecular weight

407.967000

Exact mass

407.143426

XLogP

6.0061

TPSA

75.1100

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

27 / 2

Activity summary

IC50 unknown 1000.00000000 nM
5 activity record(s) imported

InChIKey

HVJBWTVMRIOTEL-UHFFFAOYSA-N

SMILES

CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O

Aliases

BDBM24560 (preferred) 2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid (source_name) BDBM24560 (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:BDBM24560	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM24560	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM24560	Open	-	10.1016/j.bmcl.2014.06.077; 10.1016/j.bmcl.2014.05.058; 10.1016/j.bmcl.2010.03.008 PMID: 25037914; 25022880; 20307981
PubChem	CID24816385	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000731/BDB000731.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000731/BDB000731.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000731/BDB000731.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000731/BDB000731.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000731/BDB000731.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24560	IC50	1000 nM	Moderate	DOI: 10.1016/j.bmcl.2014.06.077 PMID: 25037914	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM24560	EC50	1000 nM	Moderate	DOI: 10.1016/j.bmcl.2014.05.058 PMID: 25022880	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24560	IC50	3600 nM	Low	DOI: 10.1016/j.bmcl.2014.06.077 PMID: 25037914	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24560	EC50	3600 nM	Low	DOI: 10.1016/j.bmcl.2010.03.008 PMID: 20307981	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM24560	EC50	3600 nM	Low	DOI: 10.1016/j.bmcl.2014.05.058 PMID: 25022880	1