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BDBM50362955

E3L054049

Internal ID: BDB054049

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB054049/BDB054049.sdf

Basic Properties

Compound ID

E3L054049

Internal ID

BDB054049

Molecular formula

C26H19ClF3N3O6

Molecular weight

561.900000

Exact mass

561.091448

XLogP

5.5144

TPSA

108.7200

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

39 / 5

Activity summary

IC50 unknown 4.10000000 nM
3 activity record(s) imported

InChIKey

RWBHUSIDRJJGGU-CYBMUJFWSA-N

SMILES

COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1

Aliases

BDBM50362955 (preferred) (2R)-2-[2-chloro-5-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (source_name) BDBM50362955 (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:BDBM50362955	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50362955	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50362955	Open	-	10.1021/jm201061j PMID: 22070604
PubChem	CID56925997	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)c4cc(C(F)(F)F)ccc43)noc2c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054049/BDB054049.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054049/BDB054049.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054049/BDB054049.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054049/BDB054049.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054049/BDB054049.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50362955	IC50	>50000 nM	Low	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362955	IC50	4.1 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50362955	EC50	103 nM	Moderate	DOI: 10.1021/jm201061j PMID: 22070604	1