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BDBM28802

E3L001248

Internal ID: BDB001248

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB001248/BDB001248.sdf

Basic Properties

Compound ID

E3L001248

Internal ID

BDB001248

Molecular formula

C22H20ClFN2O6

Molecular weight

462.861000

Exact mass

462.099392

XLogP

4.6745

TPSA

102.1000

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

EC50 unknown 4.00000000 nM
8 activity record(s) imported

InChIKey

OPHWZEQODBXRCZ-UHFFFAOYSA-N

SMILES

COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F

Aliases

BDBM28802 (preferred) Glycine, N-((5-((2-(4-chlorophenyl)-5-methyl-4-oxazolyl)methoxy)-2-fluorophenyl)methyl)-N-(methoxycarbonyl)- (source_name) BDBM28802 (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:BDBM28802	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28802	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28802	Open	-	10.1124/jpet.108.143271; 10.1021/acsmedchemlett.6b00033 PMID: 18799592; 27326332
PubChem	CID16727109	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001248/BDB001248.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001248/BDB001248.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001248/BDB001248.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001248/BDB001248.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001248/BDB001248.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28802	IC50	97 nM	High	DOI: 10.1124/jpet.108.143271 PMID: 18799592	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28802	IC50	97 nM	High	DOI: 10.1021/acsmedchemlett.6b00033 PMID: 27326332	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28802	EC50	4 nM	Very high	DOI: 10.1021/acsmedchemlett.6b00033 PMID: 27326332	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28802	EC50	5 nM	Very high	DOI: 10.1021/acsmedchemlett.6b00033 PMID: 27326332	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28802	IC50	>98400 nM	Low	DOI: 10.1021/acsmedchemlett.6b00033 PMID: 27326332	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28802	IC50	>15000 nM	Low	DOI: 10.1124/jpet.108.143271 PMID: 18799592	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28802	EC50	4511 nM	Low	DOI: 10.1021/acsmedchemlett.6b00033 PMID: 27326332	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28802	EC50	>1610 nM	Low	DOI: 10.1021/acsmedchemlett.6b00033 PMID: 27326332	1