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BDBM50195713

E3L048195

Internal ID: BDB048195

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048195/BDB048195.sdf

Basic Properties

Compound ID

E3L048195

Internal ID

BDB048195

Molecular formula

C30H32N4O6

Molecular weight

544.608000

Exact mass

544.232185

XLogP

5.3803

TPSA

136.6700

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

40 / 4

Activity summary

EC50 unknown 4.00000000 nM
4 activity record(s) imported

InChIKey

NTXHMSZOGJFPTJ-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccc(-c3ncccn3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1

Aliases

BDBM50195713 (preferred) 3-(2-((Isopropoxycarbonyl)methyl)-4-(2-(5-methyl-2-(4-(pyrimidin-2-yl)phenyl)oxazol-4-yl)ethoxy)phenyl)propanoic acid (source_name) BDBM50195713 (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:BDBM50195713	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50195713	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50195713	Open	-	10.1016/j.bmcl.2006.09.011 PMID: 17005394
PubChem	CID10119824	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccc(-c3ncccn3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048195/BDB048195.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048195/BDB048195.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048195/BDB048195.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048195/BDB048195.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048195/BDB048195.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195713	IC50	9940 nM	Low	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195713	EC50	900 nM	Moderate	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195713	IC50	50 nM	High	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195713	EC50	4 nM	Very high	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1