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BDBM50362970

E3L054064

Internal ID: BDB054064

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB054064/BDB054064.sdf

Basic Properties

Compound ID

E3L054064

Internal ID

BDB054064

Molecular formula

C25H17Cl2F3N2O5

Molecular weight

553.320000

Exact mass

552.046662

XLogP

5.7173

TPSA

90.5300

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

IC50 unknown 255.00000000 nM
3 activity record(s) imported

InChIKey

QADHKMUZJTZANQ-CYBMUJFWSA-N

SMILES

C[C@@H](Oc1cc(Cn2c(=O)n(C(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O

Aliases

BDBM50362970 (preferred) (2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (source_name) BDBM50362970 (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:BDBM50362970	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50362970	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50362970	Open	-	10.1021/jm201061j PMID: 22070604
PubChem	CID56925892	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H](Oc1cc(Cn2c(=O)n(C(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054064/BDB054064.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054064/BDB054064.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054064/BDB054064.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054064/BDB054064.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054064/BDB054064.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50362970	IC50	>50000 nM	Low	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362970	IC50	255 nM	Moderate	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362970	EC50	489 nM	Moderate	DOI: 10.1021/jm201061j PMID: 22070604	1