E3Docker 2.0

BDBM50169243

E3L047305

Internal ID: BDB047305

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB047305/BDB047305.sdf

Basic Properties

Compound ID

E3L047305

Internal ID

BDB047305

Molecular formula

C23H27ClO4

Molecular weight

402.918000

Exact mass

402.159787

XLogP

6.2133

TPSA

63.6000

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

28 / 2

Activity summary

IC50 unknown 220.00000000 nM
4 activity record(s) imported

InChIKey

VMIYOZFIEXHSPN-QFIPXVFZSA-N

SMILES

CCCc1cc(C(=O)CC)cc(Cl)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1

Aliases

BDBM50169243 (preferred) (S)-(2-Chloro-4-propionyl-6-propyl-phenoxy)-(4-isopropyl-phenyl)-acetic acid (source_name) BDBM50169243 (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:BDBM50169243	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50169243	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50169243	Open	-	10.1021/jm0502135 PMID: 15974597
PubChem	CID11281114	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc(C(=O)CC)cc(Cl)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047305/BDB047305.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047305/BDB047305.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047305/BDB047305.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047305/BDB047305.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047305/BDB047305.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50169243	IC50	260 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50169243	EC50	260 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50169243	IC50	220 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50169243	EC50	360 nM	Moderate	DOI: 10.1021/jm0502135 PMID: 15974597	1