E3Docker 2.0

< Back to small molecule database

BDBM50227750

E3L048941

Internal ID: BDB048941

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048941/BDB048941.sdf

Basic Properties

Compound ID

E3L048941

Internal ID

BDB048941

Molecular formula

C26H23BrN2O4

Molecular weight

507.384000

Exact mass

506.084119

XLogP

5.9783

TPSA

91.4200

HBA / HBD

3 / 3

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 37.00000000 nM
6 activity record(s) imported

InChIKey

UWORFOWXVNUTEY-UHFFFAOYSA-N

SMILES

Cc1cc(Oc2cccc(CNC(=O)c3cc4cccc(Br)c4[nH]3)c2)ccc1CCC(=O)O

Aliases

BDBM50227750 (preferred) 3-(4-(3-((7-bromo-1H-indole-2-carboxamido)methyl)phenoxy)-2-methylphenyl)propanoic acid (source_name) BDBM50227750 (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:BDBM50227750	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50227750	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50227750	Open	-	10.1016/j.bmcl.2007.10.047; 10.1016/j.bmc.2012.04.005 PMID: 18029178; 22564380
PubChem	CID44434358	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(Oc2cccc(CNC(=O)c3cc4cccc(Br)c4[nH]3)c2)ccc1CCC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048941/BDB048941.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048941/BDB048941.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048941/BDB048941.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048941/BDB048941.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048941/BDB048941.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227750	IC50	4865 nM	Low	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227750	IC50	4864 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227750	EC50	2404 nM	Low	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227750	IC50	37 nM	High	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227750	IC50	37 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227750	EC50	158 nM	Moderate	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1