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BDBM50471956

E3L057477

Internal ID: BDB057477

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB057477/BDB057477.sdf

Basic Properties

Compound ID

E3L057477

Internal ID

BDB057477

Molecular formula

C33H38N4O4S

Molecular weight

586.758000

Exact mass

586.261377

XLogP

5.7754

TPSA

103.7900

HBA / HBD

8 / 3

Rotatable bonds

Heavy atoms / rings

42 / 4

Activity summary

Ki unknown 12.00000000 nM
5 activity record(s) imported

InChIKey

XYXWXGMETORNHJ-PMERELPUSA-N

SMILES

Cc1sc(NCCCN(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1

Aliases

BDBM50471956 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (source_name) BDBM50471956 (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:BDBM50471956	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50471956	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50471956	Open	-	10.1021/jm980413z PMID: 9836621
PubChem	CID11801489	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1sc(NCCCN(C)C)nc1CCOc1ccc(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/BDB057477/BDB057477.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057477/BDB057477.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057477/BDB057477.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057477/BDB057477.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057477/BDB057477.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50471956	EC50	<10000 nM	Uncertain	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50471956	Ki	<3020 nM	Uncertain	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471956	EC50	3020 nM	Low	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471956	EC50	724 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50471956	Ki	12 nM	High	DOI: 10.1021/jm980413z PMID: 9836621	1