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BDBM50362953

E3L054047

Internal ID: BDB054047

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB054047/BDB054047.sdf

Basic Properties

Compound ID

E3L054047

Internal ID

BDB054047

Molecular formula

C25H20ClN3O6

Molecular weight

493.903000

Exact mass

493.104063

XLogP

4.4956

TPSA

108.7200

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

35 / 5

Activity summary

EC50 unknown 2.00000000 nM
7 activity record(s) imported

InChIKey

TVJLRPRXHKJIFM-CQSZACIVSA-N

SMILES

COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1

Aliases

BDBM50362953 (preferred) (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxobenzimidazol-1-yl]methyl]phenoxy]propanoic acid (source_name) BDBM50362953 (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:BDBM50362953	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50362953	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50362953	Open	-	10.1021/jm201061j PMID: 22070604
PubChem	CID56926189	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054047/BDB054047.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054047/BDB054047.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054047/BDB054047.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054047/BDB054047.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054047/BDB054047.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50362953	IC50	>50000 nM	Low	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362953	IC50	6.9 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362953	EC50	28 nM	High	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362953	EC50	2 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362953	EC50	3 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362953	EC50	>50000 nM	Low	DOI: 10.1021/jm201061j PMID: 22070604	2 source records