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BDBM50471955

E3L057476

Internal ID: BDB057476

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB057476/BDB057476.sdf

Basic Properties

Compound ID

E3L057476

Internal ID

BDB057476

Molecular formula

C34H31N3O4

Molecular weight

545.639000

Exact mass

545.231456

XLogP

6.2763

TPSA

93.4500

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

41 / 5

Activity summary

EC50 unknown 1.10000000 nM
5 activity record(s) imported

InChIKey

OBEYMPYDVQYKGH-YTTGMZPUSA-N

SMILES

Cc1cc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1

Aliases

BDBM50471955 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoic acid (source_name) BDBM50471955 (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:BDBM50471955	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50471955	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50471955	Open	-	10.1021/jm980413z PMID: 9836621
PubChem	CID10554575	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(-c2ccccc2)nn1CCOc1ccc(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/BDB057476/BDB057476.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057476/BDB057476.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057476/BDB057476.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057476/BDB057476.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057476/BDB057476.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50471955	EC50	661 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50471955	Ki	174 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471955	EC50	2.8 nM	Very high	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471955	EC50	1.1 nM	Very high	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471955	Ki	1.8 nM	Very high	DOI: 10.1021/jm980413z PMID: 9836621	1