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BDBM50063251

E3L045165

Internal ID: BDB045165

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB045165/BDB045165.sdf

Basic Properties

Compound ID

E3L045165

Internal ID

BDB045165

Molecular formula

C27H30N2O6

Molecular weight

478.545000

Exact mass

478.210387

XLogP

4.9181

TPSA

102.1000

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

IC50 unknown 5460.00000000 nM
4 activity record(s) imported

InChIKey

ILEXZBDONRTJAW-JTHBVZDNSA-N

SMILES

CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1

Aliases

BDBM50063251 (preferred) 2-[(3R,4S)-1-ethoxycarbonyl-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidin-3-yl]acetic acid (source_name) BDBM50063251 (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:BDBM50063251	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50063251	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50063251	Open	-	10.1016/j.bmcl.2015.01.066 PMID: 25686852
PubChem	CID118727478	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOC(=O)N1C[C@H](CC(=O)O)[C@@H](c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045165/BDB045165.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045165/BDB045165.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045165/BDB045165.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045165/BDB045165.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045165/BDB045165.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50063251	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2015.01.066 PMID: 25686852	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50063251	EC50	8100 nM	Low	DOI: 10.1016/j.bmcl.2015.01.066 PMID: 25686852	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50063251	IC50	5460 nM	Low	DOI: 10.1016/j.bmcl.2015.01.066 PMID: 25686852	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50063251	EC50	9680 nM	Low	DOI: 10.1016/j.bmcl.2015.01.066 PMID: 25686852	1