E3Docker 2.0

< Back to small molecule database

Farglitazar

E3L045527

Internal ID: BDB045527

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB045527/BDB045527.sdf

Basic Properties

Compound ID

E3L045527

Internal ID

BDB045527

Molecular formula

C34H30N2O5

Molecular weight

546.623000

Exact mass

546.215472

XLogP

6.6103

TPSA

101.6600

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

41 / 5

Activity summary

EC50 unknown 0.33884400 nM
37 activity record(s) imported

InChIKey

ZZCHHVUQYRMYLW-HKBQPEDESA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1

Aliases

BDBM50085044 (preferred) Farglitazar (source_name) BDBM50085044 (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:BDBM50085044	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50085044	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50085044	Open	-	10.1021/jm9804127; 10.1016/s0960-894x(01)00649-7; 10.1016/j.ejmech.2007.03.004; 10.1021/jm980413z; 10.1021/jm980414r; 10.1016/j.bmcl.2007.01.060; 10.1016/j.bmcl.2006.09.028; 10.1021/jm990554g; 10.1021/jm201061j; 10.1016/j.ejmech.2017.06.006; 10.1016/j.bmcl.2010.04.031; 10.1007/s00044-011-9818-7 PMID: 9836620; 11720854; 17482722; 9836621; 9836622; 17292606; 17005393; 10691680; 22070604; 28609708; 20444603
PubChem	CID170364	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045527/BDB045527.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045527/BDB045527.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045527/BDB045527.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045527/BDB045527.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045527/BDB045527.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	IC50	2870 nM	Low	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	IC50	1217 nM	Low	DOI: 10.1016/j.bmcl.2006.09.028 PMID: 17005393	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	EC50	321 nM	Moderate	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	EC50	450 nM	Moderate	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	EC50	122 nM	Moderate	DOI: 10.1016/j.ejmech.2017.06.006 PMID: 28609708	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	EC50	457 nM	Moderate	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	EC50	457 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	EC50	345 nM	Moderate	DOI: 10.1016/j.bmcl.2006.09.028 PMID: 17005393	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	EC50	450 nM	Moderate	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	EC50	457 nM	Moderate	DOI: 10.1021/jm9804127 PMID: 9836620	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	Ki	6310 nM	Low	DOI: 10.1021/jm9804127 PMID: 9836620	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	Ki	490 nM	Moderate	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50085044	Ki	490 nM	Moderate	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	IC50	25 nM	High	DOI: 10.1016/j.bmcl.2006.09.028 PMID: 17005393	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	IC50	217 nM	Moderate	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	0.34 nM	Very high	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	1.5 nM	Very high	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	0.34 nM	Very high	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	1.5 nM	Very high	DOI: 10.1021/jm9804127 PMID: 9836620	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	3 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	4 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	5 nM	Very high	DOI: 10.1016/j.bmcl.2006.09.028 PMID: 17005393	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	1.5 nM	Very high	DOI: 10.1021/jm980414r PMID: 9836622	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	0.34 nM	Very high	DOI: 10.1021/jm9804127 PMID: 9836620	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	0.6 nM	Very high	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	1.4 nM	Very high	DOI: 10.1016/j.ejmech.2017.06.006 PMID: 28609708	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	0.338844 nM	Very high	DOI: 10.1021/jm980414r PMID: 9836622	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	5 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	0.338844 nM	Very high	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	0.338844 nM	Very high	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	0.339 nM	Very high	DOI: 10.1016/j.bmcl.2010.04.031 PMID: 20444603	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	EC50	6 nM	Very high	DOI: 10.1021/jm201061j PMID: 22070604	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	Ki	111000000 nM	Low	DOI: 10.1016/j.ejmech.2007.03.004 PMID: 17482722	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	Ki	1.1 nM	Very high	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	Ki	1.1 nM	Very high	DOI: 10.1021/jm980413z PMID: 9836621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	Ki	1.1 nM	Very high	DOI: 10.1021/jm980414r PMID: 9836622	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50085044	Ki	1.1 nM	Very high	DOI: 10.1021/jm9804127 PMID: 9836620	1