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BDBM50109547

E3L045948

Internal ID: BDB045948

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB045948/BDB045948.sdf

Basic Properties

Compound ID

E3L045948

Internal ID

BDB045948

Molecular formula

C25H25NO4

Molecular weight

403.478000

Exact mass

403.178358

XLogP

4.9057

TPSA

60.6900

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

30 / 4

Activity summary

EC50 unknown 170.00000000 nM
14 activity record(s) imported

InChIKey

WUZIMDSVRIBNNI-DEOSSOPVSA-N

SMILES

CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O

Aliases

BDBM50109547 (preferred) (S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid (source_name) BDBM50109547 (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:BDBM50109547	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50109547	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50109547	Open	-	10.1021/jm058225d; 10.1007/s00044-012-0003-4; 10.1021/jm010964g; 10.1016/s0960-894x(02)00881-8; 10.1021/jm030631e; 10.1007/s00044-011-9818-7 PMID: 16220969; 11831892; 12482434; 15293980
PubChem	CID446758	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045948/BDB045948.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045948/BDB045948.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045948/BDB045948.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045948/BDB045948.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045948/BDB045948.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109547	EC50	360 nM	Moderate	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109547	EC50	360 nM	Moderate	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109547	EC50	360 nM	Moderate	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109547	EC50	360 nM	Moderate	DOI: 10.1021/jm010964g PMID: 11831892	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109547	EC50	363 nM	Moderate	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50109547	Kd	360 nM	Moderate	DOI: 10.1021/jm058225d PMID: 16220969	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109547	EC50	170 nM	Moderate	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109547	EC50	170 nM	Moderate	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109547	EC50	170 nM	Moderate	DOI: 10.1016/s0960-894x(02)00881-8 PMID: 12482434	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109547	EC50	170 nM	Moderate	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109547	EC50	170 nM	Moderate	DOI: 10.1021/jm010964g PMID: 11831892	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50109547	Kd	170 nM	Moderate	DOI: 10.1021/jm058225d PMID: 16220969	1