E3Docker 2.0

< Back to small molecule database

Bms-687453

E3L001247

Internal ID: BDB001247

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB001247/BDB001247.sdf

Basic Properties

Compound ID

E3L001247

Internal ID

BDB001247

Molecular formula

C22H21ClN2O6

Molecular weight

444.871000

Exact mass

444.108814

XLogP

4.5354

TPSA

102.1000

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

EC50 unknown 9.60000000 nM
10 activity record(s) imported

InChIKey

UJIBXDMNCMEJAY-UHFFFAOYSA-N

SMILES

COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1

Aliases

BDBM28800 (preferred) Bms-687453 (source_name) BDBM28800 (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:BDBM28800	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28800	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28800	Open	-	10.1124/jpet.108.143271; 10.1021/jm9016812; 10.1016/j.bmcl.2010.03.019 PMID: 18799592; 20218621; 20356736
PubChem	CID16725047	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001247/BDB001247.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001247/BDB001247.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001247/BDB001247.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001247/BDB001247.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001247/BDB001247.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28800	IC50	260 nM	Moderate	DOI: 10.1124/jpet.108.143271 PMID: 18799592	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28800	IC50	260 nM	Moderate	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28800	EC50	47 nM	High	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28800	EC50	10 nM	Very high	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28800	EC50	9.6 nM	Very high	DOI: 10.1016/j.bmcl.2010.03.019 PMID: 20356736	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28800	IC50	>15000 nM	Low	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28800	IC50	>15000 nM	Low	DOI: 10.1124/jpet.108.143271 PMID: 18799592	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28800	EC50	4017 nM	Low	DOI: 10.1016/j.bmcl.2010.03.019 PMID: 20356736	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28800	EC50	4100 nM	Low	DOI: 10.1021/jm9016812 PMID: 20218621	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28800	EC50	2400 nM	Low	DOI: 10.1021/jm9016812 PMID: 20218621	1