E3Docker 2.0

BDBM50256109

E3L050049

Internal ID: BDB050049

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB050049/BDB050049.sdf

Basic Properties

Compound ID

E3L050049

Internal ID

BDB050049

Molecular formula

C25H27NO6

Molecular weight

437.492000

Exact mass

437.183838

XLogP

4.5437

TPSA

91.0200

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

EC50 unknown 0.07200000 nM
4 activity record(s) imported

InChIKey

WUKYFNNLDRLESQ-KJDSRRNHSA-N

SMILES

Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1

Aliases

BDBM50256109 (preferred) BDBM50256109 (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:BDBM50256109	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50256109	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50256109	Open	-	10.1016/j.bmc.2008.06.050; 10.1016/j.bmcl.2008.10.062 PMID: 18625559; 18976908

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050049/BDB050049.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050049/BDB050049.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050049/BDB050049.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050049/BDB050049.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050049/BDB050049.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50256109	EC50	72 nM	High	DOI: 10.1016/j.bmcl.2008.10.062 PMID: 18976908	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50256109	EC50	0.072 nM	Very high	DOI: 10.1016/j.bmc.2008.06.050 PMID: 18625559	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50256109	EC50	15 nM	High	DOI: 10.1016/j.bmc.2008.06.050 PMID: 18625559	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50256109	EC50	15 nM	High	DOI: 10.1016/j.bmcl.2008.10.062 PMID: 18976908	1