E3Docker 2.0

< Back to small molecule database

BDBM50362949

E3L054043

Internal ID: BDB054043

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB054043/BDB054043.sdf

Basic Properties

Compound ID

E3L054043

Internal ID

BDB054043

Molecular formula

C26H19ClN4O6

Molecular weight

518.913000

Exact mass

518.099312

XLogP

4.3297

TPSA

121.0800

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

37 / 6

Activity summary

EC50 unknown 2.00000000 nM
7 activity record(s) imported

InChIKey

VCGPMOWAJJLSHO-AREMUKBSSA-N

SMILES

COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(O)=NC5=O)ccc4Cl)c4ccccc43)noc2c1

Aliases

BDBM50362949 (preferred) (5R)-5-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxobenzimidazol-1-yl]methyl]phenyl]-5-methyl-1,3-oxazolidine-2,4-dione (source_name) BDBM50362949 (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:BDBM50362949	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50362949	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50362949	Open	-	10.1021/jm201061j PMID: 22070604
PubChem	CID11620575	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(O)=NC5=O)ccc4Cl)c4ccccc43)noc2c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054043/BDB054043.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054043/BDB054043.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054043/BDB054043.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054043/BDB054043.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054043/BDB054043.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50362949	IC50	>50000 nM	Low	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362949	IC50	9.9 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362949	EC50	9.1 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362949	EC50	1820 nM	Low	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362949	EC50	>50000 nM	Low	DOI: 10.1021/jm201061j PMID: 22070604	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362949	EC50	2 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1