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BDBM50063316

E3L045183

Internal ID: BDB045183

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB045183/BDB045183.sdf

Basic Properties

Compound ID

E3L045183

Internal ID

BDB045183

Molecular formula

C29H27F3N4O4

Molecular weight

552.553000

Exact mass

552.198440

XLogP

5.4600

TPSA

101.5800

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

40 / 5

Activity summary

IC50 unknown 110.00000000 nM
4 activity record(s) imported

InChIKey

CIUUZBXRQNCUIL-JTHBVZDNSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)c1

Aliases

BDBM50063316 (preferred) (3S,4R)-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (source_name) BDBM50063316 (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:BDBM50063316	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50063316	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50063316	Open	-	10.1016/j.bmcl.2015.01.066 PMID: 25686852
PubChem	CID118727481	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C(=O)O)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045183/BDB045183.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045183/BDB045183.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045183/BDB045183.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045183/BDB045183.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045183/BDB045183.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50063316	IC50	1120 nM	Low	DOI: 10.1016/j.bmcl.2015.01.066 PMID: 25686852	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50063316	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2015.01.066 PMID: 25686852	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50063316	IC50	110 nM	Moderate	DOI: 10.1016/j.bmcl.2015.01.066 PMID: 25686852	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50063316	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2015.01.066 PMID: 25686852	1