E3Docker 2.0

< Back to small molecule database

BDBM50227766

E3L048957

Internal ID: BDB048957

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048957/BDB048957.sdf

Basic Properties

Compound ID

E3L048957

Internal ID

BDB048957

Molecular formula

C27H29NO5

Molecular weight

447.531000

Exact mass

447.204573

XLogP

5.5762

TPSA

84.8600

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

33 / 3

Activity summary

IC50 unknown 7.00000000 nM
8 activity record(s) imported

InChIKey

FGPOTUPYQZSXAV-UHFFFAOYSA-N

SMILES

Cc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1

Aliases

BDBM50227766 (preferred) 2-(4-(3-((2,4-Dimethylbenzamido)methyl)phenoxy)-2-methylphenoxy)-2-methylpropanoic acid (source_name) BDBM50227766 (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:BDBM50227766	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50227766	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50227766	Open	-	10.1016/j.bmcl.2007.10.047; 10.1016/j.bmc.2012.04.005 PMID: 18029178; 22564380
PubChem	CID44434345	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ccc(C(=O)NCc2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)c(C)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048957/BDB048957.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048957/BDB048957.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048957/BDB048957.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048957/BDB048957.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048957/BDB048957.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227766	IC50	1749 nM	Low	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227766	IC50	1749 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227766	IC50	1750 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227766	EC50	1042 nM	Low	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227766	IC50	7 nM	Very high	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227766	IC50	7 nM	Very high	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227766	EC50	25 nM	High	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1