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BDBM50294692

E3L051236

Internal ID: BDB051236

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB051236/BDB051236.sdf

Basic Properties

Compound ID

E3L051236

Internal ID

BDB051236

Molecular formula

C32H35F3N2O5

Molecular weight

584.635000

Exact mass

584.249807

XLogP

6.2267

TPSA

80.5900

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

42 / 4

Activity summary

Ki unknown 33.00000000 nM
3 activity record(s) imported

InChIKey

VSBGCJSWYZTYQE-BHRXSAPHSA-N

SMILES

CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)cc1

Aliases

BDBM50294692 (preferred) (S)-3-(4-(2-(6-((methoxyimino)(phenyl)methyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)phenyl)-2-(2,2,2-trifluoroethoxy)propanoic acid (source_name) BDBM50294692 (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:BDBM50294692	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50294692	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50294692	Open	-	10.1016/j.bmcl.2009.03.143 PMID: 19376700
PubChem	CID45268062	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051236/BDB051236.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051236/BDB051236.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051236/BDB051236.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051236/BDB051236.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051236/BDB051236.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50294692	EC50	1000 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.143 PMID: 19376700	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50294692	EC50	125 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.143 PMID: 19376700	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50294692	Ki	33 nM	High	DOI: 10.1016/j.bmcl.2009.03.143 PMID: 19376700	1