E3Docker 2.0

BDBM50275922

E3L050703

Internal ID: BDB050703

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB050703/BDB050703.sdf

Basic Properties

Compound ID

E3L050703

Internal ID

BDB050703

Molecular formula

C21H17ClO4

Molecular weight

368.816000

Exact mass

368.081537

XLogP

5.2070

TPSA

55.7600

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

26 / 3

Activity summary

EC50 unknown 27.00000000 nM
7 activity record(s) imported

InChIKey

MSSRKTSVXGKBDH-FQEVSTJZSA-N

SMILES

O=C(O)[C@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1

Aliases

BDBM50275922 (preferred) (S)-2-(4-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid (source_name) BDBM50275922 (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:BDBM50275922	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50275922	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50275922	Open	-	10.1016/j.bmc.2008.09.045; 10.1016/j.ejmech.2013.02.015 PMID: 18835719; 23502212
PubChem	CID44590002	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(O)[C@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050703/BDB050703.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050703/BDB050703.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050703/BDB050703.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050703/BDB050703.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050703/BDB050703.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50275922	EC50	27 nM	High	DOI: 10.1016/j.bmc.2008.09.045 PMID: 18835719	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50275922	EC50	3900 nM	Low	DOI: 10.1016/j.ejmech.2013.02.015 PMID: 23502212	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50275922	EC50	900 nM	Moderate	DOI: 10.1016/j.ejmech.2013.02.015 PMID: 23502212	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50275922	EC50	320 nM	Moderate	DOI: 10.1016/j.ejmech.2013.02.015 PMID: 23502212	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50275922	EC50	870 nM	Moderate	DOI: 10.1016/j.bmc.2008.09.045 PMID: 18835719	1