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BDBM50294691

E3L051235

Internal ID: BDB051235

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB051235/BDB051235.sdf

Basic Properties

Compound ID

E3L051235

Internal ID

BDB051235

Molecular formula

C43H43N3O5

Molecular weight

681.833000

Exact mass

681.320271

XLogP

7.9909

TPSA

100.4600

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

51 / 6

Activity summary

EC50 unknown 14.00000000 nM
3 activity record(s) imported

InChIKey

BBEUDIUBZYKMHM-UNVZBQTISA-N

SMILES

CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1

Aliases

BDBM50294691 (preferred) (S)-2-(2-benzoylphenylamino)-3-(4-(2-(6-((methoxyimino)(phenyl)methyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)phenyl)propanoic acid (source_name) BDBM50294691 (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:BDBM50294691	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50294691	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50294691	Open	-	10.1016/j.bmcl.2009.03.143 PMID: 19376700
PubChem	CID45271445	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](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051235/BDB051235.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051235/BDB051235.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051235/BDB051235.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051235/BDB051235.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051235/BDB051235.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50294691	EC50	10000 nM	Low	DOI: 10.1016/j.bmcl.2009.03.143 PMID: 19376700	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50294691	EC50	14 nM	High	DOI: 10.1016/j.bmcl.2009.03.143 PMID: 19376700	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50294691	Ki	54 nM	High	DOI: 10.1016/j.bmcl.2009.03.143 PMID: 19376700	1