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BDBM50314830

E3L052194

Internal ID: BDB052194

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB052194/BDB052194.sdf

Basic Properties

Compound ID

E3L052194

Internal ID

BDB052194

Molecular formula

C27H29ClN2O6

Molecular weight

512.990000

Exact mass

512.171414

XLogP

6.2383

TPSA

102.1000

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

EC50 unknown 7.50000000 nM
4 activity record(s) imported

InChIKey

VJLLKKNPFAWXSC-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCCC2)c1

Aliases

BDBM50314830 (preferred) 2-((3-((2-(4-Chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(cyclohexyloxycarbonyl)amino)acetic acid (source_name) BDBM50314830 (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:BDBM50314830	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50314830	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50314830	Open	-	10.1021/jm9016812 PMID: 20218621
PubChem	CID46196683	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCCC2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052194/BDB052194.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052194/BDB052194.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052194/BDB052194.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052194/BDB052194.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052194/BDB052194.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50314830	IC50	513 nM	Moderate	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50314830	EC50	7.5 nM	Very high	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50314830	IC50	4498 nM	Low	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50314830	EC50	843 nM	Moderate	DOI: 10.1021/jm9016812 PMID: 20218621	1